PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 3GSY 19570558 Structure of berberine bridge enzyme in complex with dehydroscoulerine 2009-03-27 2009-06-30 Winkler, A.,Puhl, M.,Weber, H.,Kutchan, T.M.,Gruber, K.,Macheroux, P. Berberine bridge enzyme catalyzes the six electron oxidation of (S)-reticuline to dehydroscoulerine. Phytochemistry 2009 70 1092 1097 3I4X 19706516 Crystal structure of the dimethylallyl tryptophan synthase FgaPT2 from Aspergillus fumigatus in complex with Trp and DMSPP 2009-07-03 2009-09-01 Metzger, U.,Schall, C.,Zocher, G.,Unsoeld, I.,Stec, E.,Li, S.-M.,Heide, L.,Stehle, T. The structure of dimethylallyl tryptophan synthase reveals a common architecture of aromatic prenyltransferases in fungi and bacteria Proc.Natl.Acad.Sci.USA 2009 106 14309 14314 3I31 19710183 Hera helicase RNA binding domain is an RRM fold 2009-06-30 2009-09-22 Rudolph, M.G.,Klostermeier, D. The Thermus thermophilus DEAD box helicase Hera contains a modified RNA recognition motif domain loosely connected to the helicase core. Rna 2009 15 1993 2001 3IUB 19780086 Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide 2009-08-31 2009-10-13 Hung, A.W.,Silvestre, H.L.,Wen, S.,Ciulli, A.,Blundell, T.L.,Abell, C. Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl. 2009 48 8452 8456 3IUE 19780086 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid 2009-08-31 2009-10-13 Hung, A.W.,Silvestre, H.L.,Wen, S.,Ciulli, A.,Blundell, T.L.,Abell, C. Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl. 2009 48 8452 8456 3IVX 19780086 Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid 2009-09-02 2009-10-13 Hung, A.W.,Silvestre, H.L.,Wen, S.,Ciulli, A.,Blundell, T.L.,Abell, C. Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl. 2009 48 8452 8456 3HVG 19799414 Structure of bace (beta secretase) in Complex with EV0 2009-06-16 2009-11-03 Godemann, R.,Madden, J.,Kramer, J.,Smith, M.A.,Fritz, U.,Hesterkamp, T.,Barker, J.,Hoeppner, S.,Hallett, D.,Cesura, A.,Ebneth, A.,Kemp, J. Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry 2009 48 10743 10751 3HVG 19799414 Structure of bace (beta secretase) in Complex with EV0 2009-06-16 2009-11-03 Godemann, R.,Madden, J.,Kramer, J.,Smith, M.A.,Fritz, U.,Hesterkamp, T.,Barker, J.,Hoeppner, S.,Hallett, D.,Cesura, A.,Ebneth, A.,Kemp, J. Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry 2009 48 10743 10751 3HW1 19799414 Structure of Bace (beta secretase) in complex with ligand EV2 2009-06-17 2009-11-03 Godemann, R.,Madden, J.,Kramer, J.,Smith, M.A.,Fritz, U.,Hesterkamp, T.,Barker, J.,Hoeppner, S.,Hallett, D.,Cesura, A.,Ebneth, A.,Kemp, J. Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry 2009 48 10743 10751 3HW1 19799414 Structure of Bace (beta secretase) in complex with ligand EV2 2009-06-17 2009-11-03 Godemann, R.,Madden, J.,Kramer, J.,Smith, M.A.,Fritz, U.,Hesterkamp, T.,Barker, J.,Hoeppner, S.,Hallett, D.,Cesura, A.,Ebneth, A.,Kemp, J. Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry 2009 48 10743 10751 3KM9 20133685 Structure of complement C5 in complex with the C-terminal beta-grasp domain of SSL7 2009-11-10 2009-12-01 Laursen, N.S.,Gordon, N.,Hermans, S.,Lorenz, N.,Jackson, N.,Wines, B.,Spillner, E.,Christensen, J.B.,Jensen, M.,Fredslund, F.,Bjerre, M.,Sottrup-Jensen, L.,Fraser, J.D.,Andersen, G.R. Structural basis for inhibition of complement C5 by the SSL7 protein from Staphylococcus aureus Proc.Natl.Acad.Sci.USA 2010 107 3681 3686 2WZJ 20071654 Catalytic and UBA domain of kinase MARK2/(Par-1) K82R, T208E double mutant 2009-11-30 2009-12-22 Marx, A.,Nugoor, C.,Panneerselvam, S.,Mandelkow, E. Structure and Function of Polarity-Inducing Kinase Family Mark/Par-1 within the Branch of Ampk/Snf1-Related Kinases. Faseb J. 2010 24 1637 0 2WKK 20062796 Identification of the glycan target of the nematotoxic fungal galectin CGL2 in Caenorhabditis elegans 2009-06-14 2010-01-19 Butschi, A.,Titz, A.,Walti, M.A.,Olieric, V.,Paschinger, K.,Nobauer, K.,Guo, X.,Seeberger, P.H.,Wilson, I.B.H.,Aebi, M.,Hengartner, M.O.,Kunzler, M. Caenorhabditis Elegans N-Glycan Core Beta-Galactoside Confers Sensitivity Towards Nematotoxic Fungal Galectin Cgl2. Plos Pathog. 2010 6 0 0 2WQ6 20166732 Structure of the 6-4 photolyase of D. melanogaster in complex with the non-natural N4-methyl T(Dewar)C lesion 2009-08-14 2010-02-23 Glas, A.F.,Kaya, E.,Schneider, S.,Heil, K.,Fazio, D.,Maul, M.J.,Carell, T. DNA (6-4) Photolyases Reduce Dewar Isomers for Isomerization Into (6-4) Lesions J.Am.Chem.Soc. 2010 132 3254 0 3ISN 20135654 Crystal structure of HIV-1 RT bound to A 6-vinylpyrimidine inhibitor 2009-08-26 2010-03-16 Freisz, S.,Bec, G.,Radi, M.,Wolff, P.,Crespan, E.,Angeli, L.,Dumas, P.,Maga, G.,Botta, M.,Ennifar, E. Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action Angew.Chem.Int.Ed.Engl. 2010 49 1805 1808 3IX0 20184897 Crystal structure of human seminal plasma protein PSP94 2009-09-03 2010-03-16 Kumar, A.,Jagtap, D.D.,Mahale, S.D.,Kumar, M. Crystal structure of prostate secretory protein PSP94 shows an edge-to-edge association of two monomers to form a homodimer J.Mol.Biol. 2010 397 947 956 2WZQ 20375022 Insertion Mutant E173GP174 of the NS3 protease-helicase from dengue virus 2009-12-02 2010-04-07 Luo, D.,Wei, N.,Doan, D.N.,Paradkar, P.N.,Chong, Y.,Davidson, A.D.,Kotaka, M.,Lescar, J.,Vasudevan, S.G. Flexibility between the Protease and Helicase Domains of the Dengue Virus Ns3 Protein Conferred by the Linker Region and its Functional Implications. J.Biol.Chem. 2010 285 18817 0 3LGB 20404922 Crystal Structure of the Fe-S Domain of the yeast DNA primase 2010-01-20 2010-04-21 Sauguet, L.,Klinge, S.,Perera, R.L.,Maman, J.D.,Pellegrini, L. Shared Active Site Architecture between the Large Subunit of Eukaryotic Primase and DNA Photolyase PLOS ONE 2010 5 10083 10083 3KVI 20430898 Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA thioesterase FlK - T42A mutant in complex with fluoro-acetate 2009-11-30 2010-04-28 Dias, M.V.,Huang, F.,Chirgadze, D.Y.,Tosin, M.,Spiteller, D.,Dry, E.F.,Leadlay, P.F.,Spencer, J.B.,Blundell, T.L. Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem. 2010 285 22495 22504 3KVU 20430898 Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA FlK - T42S mutant in complex with Acetyl-CoA 2009-11-30 2010-04-28 Dias, M.V.,Huang, F.,Chirgadze, D.Y.,Tosin, M.,Spiteller, D.,Dry, E.F.,Leadlay, P.F.,Spencer, J.B.,Blundell, T.L. Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem. 2010 285 22495 22504 3LWL 20400942 Structure of Klenow fragment of Taq polymerase in complex with an abasic site 2010-02-24 2010-05-05 Obeid, S.,Blatter, N.,Kranaster, R.,Schnur, A.,Diederichs, K.,Welte, W.,Marx, A. Replication through an abasic DNA lesion: structural basis for adenine selectivity Embo J. 2010 29 1738 1747 3LWM 20400942 Structure of the large fragment of thermus aquaticus DNA polymerase I in complex with a blunt-ended DNA and ddATP 2010-02-24 2010-05-05 Obeid, S.,Blatter, N.,Kranaster, R.,Schnur, A.,Diederichs, K.,Welte, W.,Marx, A. Replication through an abasic DNA lesion: structural basis for adenine selectivity Embo J. 2010 29 1738 1747 3LPT 20473303 HIV integrase 2010-02-05 2010-05-12 Christ, F.,Voet, A.,Marchand, A.,Nicolet, S.,Desimmie, B.A.,Marchand, D.,Bardiot, D.,Van der Veken, N.J.,Van Remoortel, B.,Strelkov, S.V.,De Maeyer, M.,Chaltin, P.,Debyser, Z. Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol. 2010 6 442 448 3LPU 20473303 HIV integrase 2010-02-06 2010-05-12 Christ, F.,Voet, A.,Marchand, A.,Nicolet, S.,Desimmie, B.A.,Marchand, D.,Bardiot, D.,Van der Veken, N.J.,Van Remoortel, B.,Strelkov, S.V.,De Maeyer, M.,Chaltin, P.,Debyser, Z. Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol. 2010 6 442 448 3LEL 20399189 Structural Insight into the Sequence-Dependence of Nucleosome Positioning 2010-01-15 2010-05-19 Wu, B.,Mohideen, K.,Vasudevan, D.,Davey, C.A. Structural insight into the sequence dependence of nucleosome positioning Structure 2010 18 528 536 3KLT 20176112 Crystal structure of a vimentin fragment 2009-11-09 2010-05-26 Nicolet, S.,Herrmann, H.,Aebi, U.,Strelkov, S.V. Atomic structure of vimentin coil 2. J.Struct.Biol. 2010 170 369 376 2X7M 20597090 Crystal structure of Archaemetzincin (amzA) from Methanopyrus kandleri at 1.5 A resolution 2010-03-01 2010-06-09 Waltersperger, S.M.,Widmer, C.,Baumann, U. Crystal Structure of Archaemetzincin Amza from Methanopyrus Kandleri at 1.5A Resolution. Proteins 2010 78 2720 0 3N3I 20471372 Crystal Structure of G48V/C95F tethered HIV-1 Protease/Saquinavir complex 2010-05-20 2010-06-09 Prashar, V.,Bihani, S.C.,Das, A.,Rao, D.R.,Hosur, M.V. Insights into the mechanism of drug resistance: X-ray structure analysis of G48V/C95F tethered HIV-1 protease dimer/saquinavir complex Biochem.Biophys.Res.Commun. 2010 396 1018 1023 3MGR 20494975 Binding of Rubidium ions to the Nucleosome Core Particle 2010-04-07 2010-06-16 Mohideen, K.,Muhammad, R.,Davey, C.A. Perturbations in nucleosome structure from heavy metal association. Nucleic Acids Res. 2010 38 6301 6311 3MGS 20494975 Binding of Cesium ions to the Nucleosome Core particle 2010-04-07 2010-06-16 Mohideen, K.,Muhammad, R.,Davey, C.A. Perturbations in nucleosome structure from heavy metal association. Nucleic Acids Res. 2010 0 0 0 2WQF 20562311 Crystal Structure of the Nitroreductase CinD from Lactococcus lactis in Complex with FMN 2009-08-20 2010-06-30 Mermod, M.,Mourlane, F.,Waltersperger, S.,Oberholzer, A.E.,Baumann, U.,Solioz, M. Structure and Function of Cind (Ytjd) of Lactococcus Lactis, a Copper-Induced Nitroreductase Involved in Defense Against Oxidative Stress. J.Bacteriol. 2010 192 4172 0 3M8U 20628015 Crystal structure of glutathione-binding protein A (GbpA) from Haemophilus parasuis SH0165 in complex with glutathione disulfide (GSSG) 2010-03-19 2010-07-14 Vergauwen, B.,Elegheert, J.,Dansercoer, A.,Devreese, B.,Savvides, S.N. Glutathione import in Haemophilus influenzae Rd is primed by the periplasmic heme-binding protein HbpA Proc.Natl.Acad.Sci.USA 2010 107 13270 13275 3MSJ 20656487 Structure of bace (beta secretase) in complex with inhibitor 2010-04-29 2010-07-14 Madden, J.,Dod, J.R.,Godemann, R.,Kraemer, J.,Smith, M.,Biniszkiewicz, M.,Hallett, D.J.,Barker, J.,Dyekjaer, J.D.,Hesterkamp, T. Fragment-based discovery and optimization of BACE1 inhibitors. Bioorg.Med.Chem.Lett. 2010 20 5329 5333 3MYR 20673834 Crystal structure of [NiFe] hydrogenase from Allochromatium vinosum in its Ni-A state 2010-05-11 2010-08-04 Ogata, H.,Kellers, P.,Lubitz, W. The crystal structure of the [NiFe] hydrogenase from the photosynthetic bacterium Allochromatium vinosum: characterization of the oxidized enzyme (Ni-A state). J.Mol.Biol. 2010 402 428 444 2XBP 20399792 A novel signal transduction protein PII variant from Synechococcus elongatus PCC7942 indicates a two-step process for NAGK PII complex formation 2010-04-14 2010-08-18 Fokina, O.,Chellamuthu, V.R.,Zeth, K.,Forchhammer, K. A Novel Signal Transduction Protein P(II) Variant from Synechococcus Elongatus Pcc 7942 Indicates a Two-Step Process for Nagk- P(II) Complex Formation. J.Mol.Biol. 2010 399 410 0 3JV7 20676439 Structure of ADH-A from Rhodococcus ruber 2009-09-16 2010-08-25 Karabec, M.,Lyskowski, A.,Tauber, K.C.,Steinkellner, G.,Kroutil, W.,Grogan, G.,Gruber, K. Structural insights into substrate specificity and solvent tolerance in alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541. Chem.Commun.(Camb.) 2010 0 0 0 3MQL 20739283 Crystal structure of the fibronectin 6FnI1-2FnII7FnI fragment 2010-04-28 2010-08-25 Erat, M.C.,Schwarz-Linek, U.,Pickford, A.R.,Farndale, R.W.,Campbell, I.D.,Vakonakis, I. Implications for collagen binding from the crystallographic structure of fibronectin 6FnI1-2FnII7FnI J.Biol.Chem. 2010 285 33764 33770 3GVM 24586681 Structure of the homodimeric WXG-100 family protein from Streptococcus agalactiae 2009-03-31 2010-09-08 Poulsen, C.,Panjikar, S.,Holton, S.J.,Wilmanns, M.,Song, Y.H. WXG100 protein superfamily consists of three subfamilies and exhibits an alpha-helical C-terminal conserved residue pattern. Plos One 2014 9 0 0 3GWK 24586681 Structure of the homodimeric WXG-100 family protein from Streptococcus agalactiae 2009-04-01 2010-09-08 Poulsen, C.,Panjikar, S.,Holton, S.J.,Wilmanns, M.,Song, Y.H. WXG100 protein superfamily consists of three subfamilies and exhibits an alpha-helical C-terminal conserved residue pattern. Plos One 2014 9 0 0 2XO7 20813757 Crystal structure of a dA:O-allylhydroxylamine-dC basepair in complex with fragment DNA polymerase I from Bacillus stearothermophilus 2010-08-10 2010-09-15 Muenzel, M.,Lercher, L.,Mueller, M.,Carell, T. Chemical Discrimination between Dc and 5Medc Via Their Hydroxylamine Adducts Nucleic Acids Res. 2010 38 0 0 3LW0 24900194 IGF-1RK in complex with ligand MSC1609119A-1 2010-02-23 2010-09-29 Heinrich, T.,Gradler, U.,Bottcher, H.,Blaukat, A.,Shutes, A. Allosteric IGF-1R Inhibitors. Acs Med.Chem.Lett. 2010 1 199 203 2WPU 20878805 Chaperoned ruthenium metallodrugs that recognize telomeric DNA 2009-08-10 2010-10-13 Zimbron, J.M.,Sardo, A.,Heinisch, T.,Wohlschlager, T.,Gradinaru, J.,Massa, C.,Schirmer, T.,Creus, M.,Ward, T.R. Chemo-Genetic Optimization of DNA Recognition by Metallodrugs Using a Presenter-Protein Strategy. Chemistry 2010 16 12883 0 3NR5 20887893 Crystal structure of human Maf1 2010-06-30 2010-10-13 Vannini, A.,Ringel, R.,Kusser, A.G.,Berninghausen, O.,Kassavetis, G.A.,Cramer, P. Molecular Basis of RNA Polymerase III Transcription Repression by Maf1 Cell(Cambridge,Mass.) 2010 143 59 70 3NR5 20887893 Crystal structure of human Maf1 2010-06-30 2010-10-13 Vannini, A.,Ringel, R.,Kusser, A.G.,Berninghausen, O.,Kassavetis, G.A.,Cramer, P. Molecular Basis of RNA Polymerase III Transcription Repression by Maf1 Cell(Cambridge,Mass.) 2010 143 59 70 3NC1 20972448 Crystal structure of the CRM1-RanGTP complex 2010-06-04 2010-10-27 Guttler, T.,Madl, T.,Neumann, P.,Deichsel, D.,Corsini, L.,Monecke, T.,Ficner, R.,Sattler, M.,Gorlich, D. NES consensus redefined by structures of PKI-type and Rev-type nuclear export signals bound to CRM1. Nat.Struct.Mol.Biol. 2010 17 1367 1376 3NXD 20951965 JC polyomavirus VP1 in complex with LSTc 2010-07-13 2010-11-17 Neu, U.,Maginnis, M.S.,Palma, A.S.,Stroh, L.J.,Nelson, C.D.,Feizi, T.,Atwood, W.J.,Stehle, T. Structure-function analysis of the human JC polyomavirus establishes the LSTc pentasaccharide as a functional receptor motif. Cell Host Microbe 2010 8 309 319 3NXG 20951965 JC polyomavirus VP1 2010-07-13 2010-11-17 Neu, U.,Maginnis, M.S.,Palma, A.S.,Stroh, L.J.,Nelson, C.D.,Feizi, T.,Atwood, W.J.,Stehle, T. Structure-function analysis of the human JC polyomavirus establishes the LSTc pentasaccharide as a functional receptor motif. Cell Host Microbe 2010 8 309 319 3OYC 21030679 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI PICA 2010-09-23 2010-11-17 Hare, S.,Vos, A.M.,Clayton, R.F.,Thuring, J.W.,Cummings, M.D.,Cherepanov, P. Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA 2010 107 20057 20062 3PLS 20726546 RON in complex with ligand AMP-PNP 2010-11-15 2010-11-24 Wang, J.,Steinbacher, S.,Augustin, M.,Schreiner, P.,Epstein, D.,Mulvihill, M.J.,Crew, A.P. The Crystal Structure of a Constitutively Active Mutant RON Kinase Suggests an Intramolecular Autophosphorylation Hypothesis Biochemistry 2010 49 7972 7974 3MLN 20876732 DNA binding domain of Early B-cell Factor 1 (Ebf1) bound to DNA (crystal form II) 2010-04-17 2010-12-01 Treiber, N.,Treiber, T.,Zocher, G.,Grosschedl, R. Structure of an Ebf1:DNA complex reveals unusual DNA recognition and structural homology with Rel proteins Genes Dev. 2010 24 2270 2275 3MLO 20876732 DNA binding domain of Early B-cell Factor 1 (Ebf1) bound to DNA (Crystal form I) 2010-04-17 2010-12-01 Treiber, N.,Treiber, T.,Zocher, G.,Grosschedl, R. Structure of an Ebf1:DNA complex reveals unusual DNA recognition and structural homology with Rel proteins Genes Dev. 2010 24 2270 2275 3MLO 20876732 DNA binding domain of Early B-cell Factor 1 (Ebf1) bound to DNA (Crystal form I) 2010-04-17 2010-12-01 Treiber, N.,Treiber, T.,Zocher, G.,Grosschedl, R. Structure of an Ebf1:DNA complex reveals unusual DNA recognition and structural homology with Rel proteins Genes Dev. 2010 24 2270 2275 3OIY 21051354 Helicase domain of reverse gyrase from Thermotoga maritima 2010-08-20 2010-12-01 Ganguly, A.,Del Toro Duany, Y.,Rudolph, M.G.,Klostermeier, D. The latch modulates nucleotide and DNA binding to the helicase-like domain of Thermotoga maritima reverse gyrase and is required for positive DNA supercoiling. Nucleic Acids Res. 2011 39 1789 1800 3KNC 21618623 Crystal structure of the CeNA-RNA hybrid octamer ce(GCGTAGCG):r(CGCUACGC) 2009-11-12 2010-12-08 Ovaere, M.,Herdewijn, P.,Van Meervelt, L. The Crystal Structure of the CeNA:RNA Hybrid ce(GCGTAGCG):r(CGCUACGC). Chemistry 2011 17 7823 7830 3NCZ 20678931 X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor 2010-06-06 2010-12-08 Ginn, J.D.,Bosanac, T.,Chen, R.,Cywin, C.,Hickey, E.,Kashem, M.,Kerr, S.,Kugler, S.,Li, X.,Prokopowicz, A.,Schlyer, S.,Smith, J.D.,Turner, M.R.,Wu, F.,Young, E.R. Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: Part 2, optimization for blood pressure reduction in spontaneously hypertensive rats. Bioorg.Med.Chem.Lett. 2010 20 5153 5156 3NDM 20471253 Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative 2010-06-07 2010-12-08 Bosanac, T.,Hickey, E.R.,Ginn, J.,Kashem, M.,Kerr, S.,Kugler, S.,Li, X.,Olague, A.,Schlyer, S.,Young, E.R. Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 3, aryl substituted pyrrolidines. Bioorg.Med.Chem.Lett. 2010 20 3746 3749 3O24 21105662 Crystal structure of the brevianamide F prenyltransferase FtmPT1 from Aspergillus fumigatus 2010-07-22 2010-12-08 Jost, M.,Zocher, G.,Tarcz, S.,Matuschek, M.,Xie, X.,Li, S.M.,Stehle, T. Structure-function analysis of an enzymatic prenyl transfer reaction identifies a reaction chamber with modifiable specificity. J.Am.Chem.Soc. 2010 132 17849 17858 3OJS 21123743 Snapshots of the large fragment of DNA polymerase I from Thermus Aquaticus processing C5 modified thymidines 2010-08-23 2010-12-15 Obeid, S.,Baccaro, A.,Welte, W.,Diederichs, K.,Marx, A. Structural basis for the synthesis of nucleobase modified DNA by Thermus aquaticus DNA polymerase. Proc.Natl.Acad.Sci.USA 2010 107 21327 21331 3OJU 21123743 Snapshot of the large fragment of DNA polymerase I from Thermus Aquaticus processing c5 modified thymidies 2010-08-23 2010-12-15 Obeid, S.,Baccaro, A.,Welte, W.,Diederichs, K.,Marx, A. Structural basis for the synthesis of nucleobase modified DNA by Thermus aquaticus DNA polymerase. Proc.Natl.Acad.Sci.USA 2010 107 21327 21331 2XU1 21184410 CATHEPSIN L WITH A NITRILE INHIBITOR 2010-10-14 2011-01-12 Hardegger, L.A.,Kuhn, B.,Spinnler, B.,Anselm, L.,Ecabert, R.,Stihle, M.,Gsell, B.,Thoma, R.,Diez, J.,Benz, J.,Plancher, J.M.,Hartmann, G.,Banner, D.W.,Haap, W.,Diederich, F. Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl. 2011 50 314 0 3O8W 21301082 Archaeoglobus fulgidus GlnK1 2010-08-03 2011-02-09 Litz, C.,Helfmann, S.,Gerhardt, S.,Andrade, S.L. Structure of GlnK1, a signalling protein from Archaeoglobus fulgidus. Acta Crystallogr.,Sect.F 2011 67 178 181 3PYI 21277013 Structure of the N-terminal domain of C. elegans SAS-6 2010-12-13 2011-02-09 Kitagawa, D.,Vakonakis, I.,Olieric, N.,Hilbert, M.,Keller, D.,Olieric, V.,Bortfeld, M.,Erat, M.C.,Fluckiger, I.,Gonczy, P.,Steinmetz, M.O. Structural basis of the 9-fold symmetry of centrioles. Cell(Cambridge,Mass.) 2011 144 364 375 3Q0Y 21277013 N-terminal domain of C. reinhardtii SAS-6 homolog Bld12p 2010-12-16 2011-02-09 Kitagawa, D.,Vakonakis, I.,Olieric, N.,Hilbert, M.,Keller, D.,Olieric, V.,Bortfeld, M.,Erat, M.C.,Fluckiger, I.,Gonczy, P.,Steinmetz, M.O. Structural basis of the 9-fold symmetry of centrioles. Cell(Cambridge,Mass.) 2011 144 364 375 2Y0S 21265742 Crystal structure of Sulfolobus shibatae RNA polymerase in P21 space group 2010-12-07 2011-02-16 Wojtas, M.,Peralta, B.,Ondiviela, M.,Mogni, M.,Bell, S.D.,Abrescia, N.G. Archaeal RNA polymerase: the influence of the protruding stalk in crystal packing and preliminary biophysical analysis of the Rpo13 subunit. Biochem. Soc. Trans. 2011 39 25 30 2YC4 21505417 Intraflagellar Transport Complex 25-27 from Chlamydomonas 2011-03-11 2011-03-23 Bhogaraju, S.,Taschner, M.,Morawetz, M.,Basquin, C.,Lorentzen, E. Crystal Structure of the Intraflagellar Transport Complex 25/27. Embo J. 2011 30 1907 0 3MWL 21391900 Q28E mutant of HERA N-terminal RecA-like domain in complex with 8-OXOADENOSINE 2010-05-06 2011-03-23 Strohmeier, J.,Hertel, I.,Diederichsen, U.,Rudolph, M.G.,Klostermeier, D. Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem. 2011 392 357 369 3OSY 21396941 Human enterovirus 71 3C protease 2010-09-10 2011-03-23 Cui, S.,Wang, J.,Fan, T.,Qin, B.,Guo, L.,Lei, X.,Wang, J.,Wang, M.,Jin, Q. Crystal Structure of Human Enterovirus 71 3C Protease. J.Mol.Biol. 2011 408 449 461 2Y0Q 21397188 The mechanisms of HAMP-mediated signaling in transmembrane receptors - the A291C mutant 2010-12-07 2011-03-30 Ferris, H.U.,Dunin-Horkawicz, S.,Mondejar, L.G.,Hulko, M.,Hantke, K.,Martin, J.,Schultz, J.E.,Zeth, K.,Lupas, A.N.,Coles, M. The Mechanisms of Hamp-Mediated Signaling in Transmembrane Receptors. Structure 2011 19 378 0 2Y0T 21397188 The mechanisms of HAMP-mediated signaling in transmembrane receptors - the A291F mutant 2010-12-07 2011-03-30 Ferris, H.U.,Dunin-Horkawicz, S.,Mondejar, L.G.,Hulko, M.,Hantke, K.,Martin, J.,Schultz, J.E.,Zeth, K.,Lupas, A.N.,Coles, M. The Mechanisms of Hamp-Mediated Signaling in Transmembrane Receptors. Structure 2011 19 378 0 3PK2 21404391 Artificial Transfer Hydrogenases for the Enantioselective Reduction of Cyclic Imines 2010-11-11 2011-04-13 Durrenberger, M.,Heinisch, T.,Wilson, Y.M.,Rossel, T.,Nogueira, E.,Knorr, L.,Mutschler, A.,Kersten, K.,Zimbron, M.J.,Pierron, J.,Schirmer, T.,Ward, T.R. Artificial transfer hydrogenases for the enantioselective reduction of cyclic imines. Angew.Chem.Int.Ed.Engl. 2011 50 3026 3029 3P2W 21472932 Unliganded form of Polo-like kinase I Polo-box domain 2010-10-04 2011-04-27 Sledz, P.,Stubbs, C.J.,Lang, S.,Yang, Y.Q.,McKenzie, G.J.,Venkitaraman, A.R.,Hyvonen, M.,Abell, C. From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1 Angew.Chem.Int.Ed.Engl. 2011 50 4003 4006 3N86 21410435 Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4 2010-05-27 2011-05-11 Dias, M.V.,Snee, W.C.,Bromfield, K.M.,Payne, R.J.,Palaninathan, S.K.,Ciulli, A.,Howard, N.I.,Abell, C.,Sacchettini, J.C.,Blundell, T.L. Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J. 2011 436 729 739 2YB8 21549310 Crystal structure of Nurf55 in complex with Su(z)12 2011-03-02 2011-05-18 Schmitges, F.W.,Prusty, A.B.,Faty, M.,Stutzer, A.,Lingaraju, G.M.,Aiwazian, J.,Sack, R.,Hess, D.,Li, L.,Zhou, S.,Bunker, R.D.,Wirth, U.,Bouwmeester, T.,Bauer, A.,Ly-Hartig, N.,Zhao, K.,Chan, H.,Gu, J.,Gut, H.,Fischle, W.,Muller, J.,Thoma, N.H. Histone Methylation by Prc2 is Inhibited by Active Chromatin Marks. Mol.Cell 2011 42 330 0 3LK6 Beta-N-hexosaminidase N318D mutant (YBBD_N318D) from bacillus subtilis 2010-01-27 2011-05-25 Krug, M.,Fischer, S.,Diederichs, K.,Boos, W.,Mayer, C. Beta-N-hexosaminidase N318D mutant (YBBD_N318D) from bacillus subtilis To be Published 0 0 0 0 3M14 Carbonic Anhydrase II in complex with novel sulfonamide inhibitor 2010-03-04 2011-05-25 Schulze Wischeler, J.,Sandner, N.U.,Haake, M.,Supuran, C.,Heine, A.,Klebe, G. Structural investigation and inhibitor studies on Carbonic Anhydrase II To be Published 0 0 0 0 3N9W 22213702 Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol 2010-05-31 2011-05-25 Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem 2012 7 248 261 2YJK 21768097 Structure of Dps from MICROBACTERIUM ARBORESCENS in the high iron form 2011-05-19 2011-06-01 Pesek, J.,Buecheler, R.,Albrecht, R.,Boland, W.,Zeth, K. Structure and Mechanism of Iron Translocation by a Dps Protein from Microbacterium Arborescens. J.Biol.Chem. 2011 286 34872 0 3OKJ 21154547 Alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition 2010-08-25 2011-06-08 Grawert, M.A.,Gallastegui, N.,Stein, M.,Schmidt, B.,Kloetzel, P.M.,Huber, R.,Groll, M. Elucidation of the alpha-keto-aldehyde binding mechanism: a lead structure motif for proteasome inhibition Angew.Chem.Int.Ed.Engl. 2011 50 542 544 3PP5 21701600 High-resolution structure of the trimeric Scar/WAVE complex precursor Brk1 2010-11-24 2011-06-08 Linkner, J.,Witte, G.,Stradal, T.,Curth, U.,Faix, J. High-resolution X-ray structure of the trimeric Scar/WAVE-complex precursor Brk1. Plos One 2011 6 0 0 2XTA 21867916 Crystal structure of the SucA domain of Mycobacterium smegmatis alpha- ketoglutarate decarboxylase in complex with acetyl-CoA (triclinic form) 2010-10-05 2011-06-15 Wagner, T.,Bellinzoni, M.,Wehenkel, A.M.,O'Hare, H.M.,Alzari, P.M. Functional Plasticity and Allosteric Regulation of Alpha-Ketoglutarate Decarboxylase in Central Mycobacterial Metabolism. Chem.Biol. 2011 18 1011 0 2XZ7 21250658 CRYSTAL STRUCTURE OF THE PHOSPHOENOLPYRUVATE-BINDING DOMAIN OF ENZYME I IN COMPLEX WITH PHOSPHOENOLPYRUVATE FROM THE THERMOANAEROBACTER TENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) 2010-11-23 2011-06-15 Navdaeva, V.,Zurbriggen, A.,Waltersperger, S.M.,Schneider, P.,Oberholzer, A.E.,Bahler, P.,Bachler, C.,Grieder, A.,Baumann, U.,Erni, B. Phosphoenolpyruvate: Sugar Phosphotransferase System from the Hyperthermophilic Thermoanaerobacter Tengcongensis. Biochemistry 2011 50 1184 0 2XZ9 21250658 CRYSTAL STRUCTURE FROM THE PHOSPHOENOLPYRUVATE-BINDING DOMAIN OF ENZYME I IN COMPLEX WITH PYRUVATE FROM THE THERMOANAEROBACTER TENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) 2010-11-24 2011-06-15 Navdaeva, V.,Zurbriggen, A.,Waltersperger, S.M.,Schneider, P.,Oberholzer, A.E.,Bahler, P.,Bachler, C.,Grieder, A.,Baumann, U.,Erni, B. Phosphoenolpyruvate: Sugar Phosphotransferase System from the Hyperthermophilic Thermoanaerobacter Tengcongensis. Biochemistry 2011 50 1184 0 3P4X 21627332 Helicase domain of reverse gyrase from Thermotoga maritima 2010-10-07 2011-06-15 Del Toro Duany, Y.,Klostermeier, D.,Rudolph, M.G. The Conformational Flexibility of the Helicase-like Domain from Thermotoga maritima Reverse Gyrase Is Restricted by the Topoisomerase Domain. Biochemistry 2011 50 5816 5823 3P4Y 21627332 Helicase domain of reverse gyrase from Thermotoga maritima - P2 form 2010-10-07 2011-06-15 Del Toro Duany, Y.,Klostermeier, D.,Rudolph, M.G. The Conformational Flexibility of the Helicase-like Domain from Thermotoga maritima Reverse Gyrase Is Restricted by the Topoisomerase Domain. Biochemistry 2011 50 5816 5823 2YJJ 21768097 Structure of Dps from MICROBACTERIUM ARBORESCENS in the low iron form 2011-05-19 2011-06-29 Pesek, J.,Buecheler, R.,Albrecht, R.,Boland, W.,Zeth, K. Structure and Mechanism of Iron Translocation by a Dps Protein from Microbacterium Arborescens. J.Biol.Chem. 2011 286 34872 0 3RDV 21646404 Structure of the SLAIN2c-CLIPCG1 complex 2011-04-01 2011-06-29 van der Vaart, B.,Manatschal, C.,Grigoriev, I.,Olieric, V.,Gouveia, S.M.,Bjelic, S.,Demmers, J.,Vorobjev, I.,Hoogenraad, C.C.,Steinmetz, M.O.,Akhmanova, A. SLAIN2 links microtubule plus end-tracking proteins and controls microtubule growth in interphase J.Cell Biol. 2011 193 1083 1099 3RYA 21665971 Lactococcal OppA complexed with SLSQLSSQS 2011-05-11 2011-06-29 Berntsson, R.P.,Thunnissen, A.M.,Poolman, B.,Slotboom, D.J. Importance of a Hydrophobic Pocket for Peptide Binding in Lactococcal OppA. J.Bacteriol. 2011 193 4254 4256 3ZRW 22244755 The structure of the dimeric Hamp-Dhp fusion A291V mutant 2011-06-20 2011-06-29 Ferris, H.U.,Dunin-Horkwicz, S.,Hornig, N.,Hulko, M.,Martin, J.,Schultz, J.E.,Zeth, K.,Lupas, A.N.,Coles, M. Mechanism of Regulation of Receptor Histidine Kinases. Structure 2012 20 56 0 3ZRV 22244755 The high resolution structure of a dimeric Hamp-Dhp fusion displays asymmetry - A291F mutant 2011-06-20 2011-07-06 Ferris, H.U.,Dunin-Horkawicz, S.,Hornig, N.,Hulko, M.,Martin, J.,Schultz, J.E.,Zeth, K.,Lupas, A.N.,Coles, M. Mechanism of Regulation of Receptor Histidine Kinases. Structure 2012 20 56 0 3NX8 22213702 human cAMP dependent protein kinase in complex with phenol 2010-07-13 2011-07-13 Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem 2012 7 248 261 2XZR 21742268 Escherichia coli Immunoglobulin-binding protein EibD 391-438 FUSED TO GCN4 ADAPTORS 2010-11-28 2011-07-20 Leo, J.C.,Lyskowski, A.,Hattula, K.,Hartmann, M.D.,Schwarz, H.,Butcher, S.J.,Linke, D.,Lupas, A.N.,Goldman, A. The Structure of E. Coli Igg-Binding Protein D Suggests a General Model for Bending and Binding in Trimeric Autotransporter Adhesins. Structure 2011 19 1021 0 2Y1I 21780197 Crystal structure of a S-diastereomer analogue of the spore photoproduct in complex with fragment DNA polymerase I from Bacillus stearothermophilus 2010-12-08 2011-07-27 Heil, K.,Kneuttinger, A.C.,Schneider, S.,Lischke, U.,Carell, T. Crystal Structures and Repair Studies Reveal the Identity and the Base-Pairing Properties of the Uv-Induced Spore Photoproduct DNA Lesion. Chemistry 2011 17 9651 0 2Y1J 21780197 CRYSTAL STRUCTURE OF A R-DIASTEREOMER ANALOGUE OF THE SPORE PHOTOPRODUCT IN COMPLEX WITH FRAGMENT DNA POLYMERASE I FROM BACILLUS STEAROTHERMOPHILUS 2010-12-08 2011-07-27 Heil, K.,Kneuttinger, A.C.,Schneider, S.,Lischke, U.,Carell, T. Crystal Structures and Repair Studies Reveal the Identity and the Base-Pairing Properties of the Uv-Induced Spore Photoproduct DNA Lesion. Chemistry 2011 17 9651 0 3RDP 21623543 Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with N-METHYL-FHBT 2011-04-01 2011-08-03 Martic, M.,Pernot, L.,Westermaier, Y.,Perozzo, R.,Kraljevic, T.G.,Kristafor, S.,Raic-Malic, S.,Scapozza, L.,Ametamey, S. Synthesis, crystal structure, and in vitro biological evaluation of C-6 pyrimidine derivatives: new lead structures for monitoring gene expression in vivo. Nucleosides Nucleotides Nuclei 2011 30 293 315 3SBR 21841804 Pseudomonas stutzeri nitrous oxide reductase, P1 crystal form with substrate 2011-06-06 2011-08-10 Pomowski, A.,Zumft, W.G.,Kroneck, P.M.,Einsle, O. N2O binding at a [4Cu:2S] copper-sulphur cluster in nitrous oxide reductase. Nature 2011 477 234 237 3OEZ crystal structure of the L317I mutant of the chicken c-Src tyrosine kinase domain complexed with imatinib 2010-08-13 2011-08-17 Boubeva, R.,Pernot, L.,Cristiani, A.,Moretti, L.,Berteotti, A.,Perozzo, R.,Gervasio, F.,Scapozza, L. a single amino-acid dictates the dynamics of the switch between active and inactive C-Src conformation To be Published 0 0 0 0 3OF0 crystal structure of the L317I mutant of the chicken c-Src tyrosine kinase domain 2010-08-13 2011-08-17 Boubeva, R.,Pernot, L.,Cristiani, A.,Moretti, L.,Berteotti, A.,Perozzo, R.,Gervasio, F.,Scapozza, L. a single amino-acid dictates the dynamics of the switch between active and inactive C-Src conformation To be Published 0 0 0 0 3ONB 21862860 Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose 2010-08-28 2011-08-17 Koch, C.,Heine, A.,Klebe, G. Radiation damage reveals promising interaction position J.SYNCHROTRON RADIAT. 2011 18 782 789 2YC5 21766403 Inhibitors of the herbicidal target IspD 2011-03-11 2011-08-24 Witschel, M.C.,Hoeffken, H.W.,Seet, M.,Parra, L.,Mietzner, T.,Thater, F.,Niggeweg, R.,Rohl, F.,Illarionov, B.,Rohdich, F.,Kaiser, J.,Fischer, M.,Bacher, A.,Diederich, F. Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding. Angew.Chem.Int.Ed.Engl. 2011 50 7931 0 3OOG human cAMP-dependent protein kinase in complex with a small fragment 2010-08-31 2011-08-31 Koester, H.,Craan, T.,Brass, S.,Heine, A.,Klebe, G. Fragment based drug design on human PKA To be Published 0 0 0 0 3QF3 21883526 Crystal structure of EspR transcription factor from mycobacterium tuberculosis 2011-01-21 2011-09-14 Blasco, B.,Stenta, M.,Alonso-Sarduy, L.,Dietler, G.,Peraro, M.D.,Cole, S.T.,Pojer, F. Atypical DNA recognition mechanism used by the EspR virulence regulator of Mycobacterium tuberculosis. Mol.Microbiol. 2011 82 251 264 3QWG 21883526 Crystal structure of EspRdelta10, C-terminal 10 amino acids deletion mutant of EspR transcription factor from Mycobacterium tuberculosis 2011-02-28 2011-09-14 Blasco, B.,Stenta, M.,Alonso-Sarduy, L.,Dietler, G.,Peraro, M.D.,Cole, S.T.,Pojer, F. Atypical DNA recognition mechanism used by the EspR virulence regulator of Mycobacterium tuberculosis. Mol.Microbiol. 2011 82 251 264 3OVV Human cAMP-dependent protein kinase in complex with an inhibitor 2010-09-17 2011-09-21 Koester, H.,Craan, T.,Brass, S.,Heine, A.,Klebe, G. fragment based drug design on PKA To be Published 0 0 0 0 3OWP Human cAMP-dependent protein kinase in complex with an inhibitor 2010-09-20 2011-09-21 Koester, H.,Craan, T.,Brass, S.,Heine, A.,Klebe, G. fragment based drug design on PKA To be Published 0 0 0 0 3PH5 Bovine beta lactoglobulin crystallized through ligandation of yttrium cations 2010-11-03 2011-09-21 Zhang, F.,Zocher, G.,Sauter, A.,Stehle, T.,Schreiber, F. Novel Approach to Protein Crystallization through Ligandation of Yttrium Cations J.Appl.Crystallogr. 2011 44 755 762 3SXR 21883956 Crystal structure of BMX non-receptor tyrosine kinase complex with dasatinib 2011-07-15 2011-09-21 Muckelbauer, J.,Sack, J.S.,Ahmed, N.,Burke, J.,Chang, C.Y.,Gao, M.,Tino, J.,Xie, D.,Tebben, A.J. X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase. Chem.Biol.Drug Des. 2011 78 739 748 3ZYB 21919164 CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALAG0 AT 2.3 A RESOLUTION 2011-08-19 2011-09-21 Kadam, R.U.,Bergmann, M.,Hurley, M.,Garg, D.,Cacciarini, M.,Swiderska, M.A.,Nativi, C.,Sattler, M.,Smyth, A.R.,Williams, P.,Camara, M.,Stocker, A.,Darbre, T.,Reymond, J.-L. A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms. Angew.Chem.Int.Ed.Engl. 2011 50 10631 0 3ZYH 21919164 CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALBG0 AT 1.5 A RESOLUTION 2011-08-23 2011-09-21 Kadam, R.U.,Bergmann, M.,Hurley, M.,Garg, D.,Cacciarini, M.,Swiderska, M.A.,Nativi, C.,Sattler, M.,Smyth, A.R.,Williams, P.,Camara, M.,Stocker, A.,Darbre, T.,Reymond, J.-L. A Glycopeptide Dendrimer Inhibitor of the Galactose Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms Angew.Chem.Int.Ed.Engl. 2011 50 10631 0 2XRW 23047924 Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 2010-09-23 2011-09-28 Garai, A.,Zeke, A.,Gogl, G.,Toro, I.,Fordos, F.,Blankenburg, H.,Barkai, T.,Varga, J.,Alexa, A.,Emig, D.,Albrecht, M.,Remenyi, A. Specificity of Linear Motifs that Bind to a Common Mitogen-Activated Protein Kinase Docking Groove. Sci. Signal 2012 5 74 0 3OXT Human cAMP-dependent protein kinase in complex with an inhibitor 2010-09-22 2011-09-28 Koester, H.,Craan, T.,Brass, S.,Heine, A.,Klebe, G. Fragment based drug design on PKA To be Published 0 0 0 0 3SPA 21947009 Crystal Structure of Human Mitochondrial RNA Polymerase 2011-07-01 2011-09-28 Ringel, R.,Sologub, M.,Morozov, Y.I.,Litonin, D.,Cramer, P.,Temiakov, D. Structure of human mitochondrial RNA polymerase Nature 2011 478 269 273 3SPA 21947009 Crystal Structure of Human Mitochondrial RNA Polymerase 2011-07-01 2011-09-28 Ringel, R.,Sologub, M.,Morozov, Y.I.,Litonin, D.,Cramer, P.,Temiakov, D. Structure of human mitochondrial RNA polymerase Nature 2011 478 269 273 2Y7M 21896717 Structure of N-terminal domain of Candida albicans als9-2 (Pt derivative) 2011-01-31 2011-10-05 Salgado, P.S.,Yan, R.,Taylor, J.D.,Burchell, L.,Jones, R.,Hoyer, L.L.,Matthews, S.J.,Simpson, P.J.,Cota, E. Structural basis for the broad specificity to host-cell ligands by the pathogenic fungus Candida albicans. Proc. Natl. Acad. Sci. U.S.A. 2011 108 15775 15779 2XSG 23159880 Structure of the gh92 family glycosyl hydrolase ccman5 2010-09-29 2011-10-12 Tiels, P.,Baranova, E.,Piens, K.,De Visscher, C.,Pynaert, G.,Nerinckx, W.,Stout, J.,Fudalej, F.,Hulpiau, P.,Tannler, S.,Geysens, S.,Van Hecke, A.,Valevska, A.,Vervecken, W.,Remaut, H.,Callewaert, N. A Bacterial Glycosidase Enables Mannose-6-Phosphate Modification and Improved Cellular Uptake of Yeast-Produced Recombinant Human Lysosomal Enzymes. Nat.Biotechnol. 2012 30 1225 0 3TW5 21994936 Crystal structure of the GP42 transglutaminase from Phytophthora sojae 2011-09-21 2011-10-12 Reiss, K.,Kirchner, E.,Gijzen, M.,Zocher, G.,Loffelhardt, B.,Nurnberger, T.,Stehle, T.,Brunner, F. Structural and Phylogenetic Analyses of the GP42 Transglutaminase from Phytophthora sojae Reveal an Evolutionary Relationship between Oomycetes and Marine Vibrio Bacteria. J.Biol.Chem. 2011 286 42585 42593 3TW5 21994936 Crystal structure of the GP42 transglutaminase from Phytophthora sojae 2011-09-21 2011-10-12 Reiss, K.,Kirchner, E.,Gijzen, M.,Zocher, G.,Loffelhardt, B.,Nurnberger, T.,Stehle, T.,Brunner, F. Structural and Phylogenetic Analyses of the GP42 Transglutaminase from Phytophthora sojae Reveal an Evolutionary Relationship between Oomycetes and Marine Vibrio Bacteria. J.Biol.Chem. 2011 286 42585 42593 3PCZ 22213702 Endothiapepsin in complex with benzamidine 2010-10-22 2011-10-19 Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem 2012 7 248 261 2Y6W 22000515 Structure of a Bcl-w dimer 2011-01-27 2011-10-26 Lee, E.F.,Dewson, G.,Smith, B.J.,Evangelista, M.,Pettikiriarachchi, A.,Dogovski, C.,Perugini, M.A.,Colman, P.M.,Fairlie, W.D. Crystal Structure of a Bcl-W Domain-Swapped Dimer: Implications for the Function of Bcl-2 Family Proteins. Structure 2011 19 1467 0 3PRS 22213702 Endothiapepsin in complex with ritonavir 2010-11-30 2011-10-26 Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem 2012 7 248 261 3T9Z 22039461 A. fulgidus GlnK3, ligand-free 2011-08-03 2011-10-26 Maier, S.,Schleberger, P.,Lu, W.,Wacker, T.,Pfluger, T.,Litz, C.,Andrade, S.L. Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate. Plos One 2011 6 0 0 3TA1 22039461 A. fulgidus GlnK3, MgADP complex 2011-08-03 2011-10-26 Maier, S.,Schleberger, P.,Lu, W.,Wacker, T.,Pfluger, T.,Litz, C.,Andrade, S.L. Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate. Plos One 2011 6 0 0 3MOR 22286384 Crystal structure of Cathepsin B from Trypanosoma Brucei 2010-04-23 2011-11-02 Koopmann, R.,Cupelli, K.,Redecke, L.,Nass, K.,Deponte, D.P.,White, T.A.,Stellato, F.,Rehders, D.,Liang, M.,Andreasson, J.,Aquila, A.,Bajt, S.,Barthelmess, M.,Barty, A.,Bogan, M.J.,Bostedt, C.,Boutet, S.,Bozek, J.D.,Caleman, C.,Coppola, N.,Davidsson, J.,Doak, R.B.,Ekeberg, T.,Epp, S.W.,Erk, B.,Fleckenstein, H.,Foucar, L.,Graafsma, H.,Gumprecht, L.,Hajdu, J.,Hampton, C.Y.,Hartmann, A.,Hartmann, R.,Hauser, G.,Hirsemann, H.,Holl, P.,Hunter, M.S.,Kassemeyer, S.,Kirian, R.A.,Lomb, L.,Maia, F.R.,Kimmel, N.,Martin, A.V.,Messerschmidt, M.,Reich, C.,Rolles, D.,Rudek, B.,Rudenko, A.,Schlichting, I.,Schulz, J.,Seibert, M.M.,Shoeman, R.L.,Sierra, R.G.,Soltau, H.,Stern, S.,Struder, L.,Timneanu, N.,Ullrich, J.,Wang, X.,Weidenspointner, G.,Weierstall, U.,Williams, G.J.,Wunderer, C.B.,Fromme, P.,Spence, J.C.,Stehle, T.,Chapman, H.N.,Betzel, C.,Duszenko, M. In vivo protein crystallization opens new routes in structural biology. Nat.Methods 2012 9 259 262 3P17 22366545 Thrombin Inhibition by Pyridin Derivatives 2010-09-30 2011-11-02 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin. J.Mol.Biol. 2012 418 350 366 3QHE 22000517 Crystal structure of the complex between the armadillo repeat domain of adenomatous polyposis coli and the tyrosine-rich domain of Sam68 2011-01-25 2011-11-02 Morishita, E.C.,Murayama, K.,Kato-Murayama, M.,Ishizuka-Katsura, Y.,Tomabechi, Y.,Hayashi, T.,Terada, T.,Handa, N.,Shirouzu, M.,Akiyama, T.,Yokoyama, S. Crystal structures of the armadillo repeat domain of adenomatous polyposis coli and its complex with the tyrosine-rich domain of sam68 Structure 2011 19 1496 1508 2YGU 22100449 Crystal structure of fire ant venom allergen, Sol I 2 2011-04-20 2011-11-23 Borer, A.S.,Wassmann, P.,Schmidt, M.,Hoffman, D.R.,Zhou, J.J.,Wright, C.,Schirmer, T.,Markovic-Housley, Z. Crystal Structure of Sol I 2, a Major Allergen from Fire Ant Venom J.Mol.Biol. 2012 415 635 0 3OK2 22638588 Crystal structure of the ANA:RNA decamer without lattice translocation defects 2010-08-24 2011-11-30 Ovaere, M.,Sponer, J.,Sponer, J.E.,Herdewijn, P.,Van Meervelt, L. How does hydroxyl introduction influence the double helical structure: the stabilization of an altritol nucleic acid:ribonucleic acid duplex. Nucleic Acids Res. 2012 40 7573 7583 3OK4 Crystal structure of the ANA:RNA decamer suffering from lattice translocation defects 2010-08-24 2011-11-30 Ovaere, M.,Van Meervelt, L. Crystal structure of the ANA:RNA decamer suffering from lattice translocation defects To be Published 0 0 0 0 3T7V 22095926 Crystal structure of methylornithine synthase (PylB) 2011-07-31 2011-11-30 Quitterer, F.,List, A.,Eisenreich, W.,Bacher, A.,Groll, M. Crystal structure of methylornithine synthase (PylB): insights into the pyrrolysine biosynthesis. Angew.Chem.Int.Ed.Engl. 2012 51 1339 1342 3TPA 22087650 Structure of HbpA2 from Haemophilus parasuis 2011-09-07 2011-11-30 Vergauwen, B.,Van der Meeren, R.,Dansercoer, A.,Savvides, S.N. Delineation of the Pasteurellaceae-specific GbpA-family of glutathione-binding proteins. Bmc Biochem. 2011 12 59 59 3UGH 22098191 Crystal structure of a 6-SST/6-SFT from Pachysandra terminalis in complex with 6-kestose 2011-11-02 2011-11-30 Lammens, W.,Le Roy, K.,Yuan, S.,Vergauwen, R.,Rabijns, A.,Van Laere, A.,Strelkov, S.V.,Van den Ende, W. Crystal structure of 6-SST/6-SFT from Pachysandra terminalis, a plant fructan biosynthesizing enzyme in complex with its acceptor substrate 6-kestose. Plant J. 2012 70 205 219 4A0A 22118460 Structure of hsDDB1-drDDB2 bound to a 16 bp CPD-duplex (pyrimidine at D-1 position) at 3.6 A resolution (CPD 3) 2011-09-08 2011-11-30 Scrima, A.,Fischer, E.S.,Iwai, S.,Gut, H.,Thoma, N.H. The Molecular Basis of Crl4(Ddb2/Csa) Ubiquitin Ligase Architecture, Targeting, and Activation Cell(Cambridge,Mass.) 2011 147 1024 0 4A7E 22505429 X-ray crystal structure of porcine insulin flash-cooled at high pressure 2011-11-14 2011-11-30 Burkhardt, A.,Warmer, M.,Pannerselvam, S.,Wagner, A.,Zouni, A.,Reimer, R.,Hohenberg, H.,Meents, A. Fast High-Pressure Freezing of Protein Crystals in Their Mother Liquor Acta Crystallogr.,Sect.F 2012 68 495 0 3PSU HIV-1 protease in complex with an isobutyl decorated oligoamine (symmetric binding mode) 2010-12-02 2011-12-07 Lindemann, I.,Linde, K.,Sammet, B.,Heine, A.,Diederich, W.E.,Klebe, G. Multiple binding modes of a symmetric inhibitor in HIV-1 protease To be Published 0 0 0 0 3PSY 25630461 Endothiapepsin in complex with an inhibitor based on the Gewald reaction 2010-12-02 2011-12-07 Kuhnert, M.,Koster, H.,Bartholomaus, R.,Park, A.Y.,Shahim, A.,Heine, A.,Steuber, H.,Klebe, G.,Diederich, W.E. Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl. 2015 54 2849 2853 3PVK 22213702 Secreted aspartic protease 2 in complex with benzamidine 2010-12-07 2011-12-07 Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem 2012 7 248 261 3SFI 22098589 Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. 2011-06-13 2011-12-07 Flipo, M.,Desroses, M.,Lecat-Guillet, N.,Villemagne, B.,Blondiaux, N.,Leroux, F.,Piveteau, C.,Mathys, V.,Flament, M.P.,Siepmann, J.,Villeret, V.,Wohlkonig, A.,Wintjens, R.,Soror, S.H.,Christophe, T.,Jeon, H.K.,Locht, C.,Brodin, P.,Deprez, B.,Baulard, A.R.,Willand, N. Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. J.Med.Chem. 2012 55 68 83 3SFI 22098589 Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. 2011-06-13 2011-12-07 Flipo, M.,Desroses, M.,Lecat-Guillet, N.,Villemagne, B.,Blondiaux, N.,Leroux, F.,Piveteau, C.,Mathys, V.,Flament, M.P.,Siepmann, J.,Villeret, V.,Wohlkonig, A.,Wintjens, R.,Soror, S.H.,Christophe, T.,Jeon, H.K.,Locht, C.,Brodin, P.,Deprez, B.,Baulard, A.R.,Willand, N. Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. J.Med.Chem. 2012 55 68 83 4A07 22118680 Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the PIF-Pocket 2011-09-08 2011-12-07 Lopez-Garcia, L.A.,Schulze, J.O.,Frohner, W.,Zhang, H.,Suss, E.,Weber, N.,Navratil, J.,Amon, S.,Hindie, V.,Zeuzem, S.,Jorgensen, T.J.,Alzari, P.M.,Neimanis, S.,Engel, M.,Biondi, R.M. Allosteric Regulation of Protein Kinase Pkczeta by the N-Terminal C1 Domain and Small Compounds to the Pif-Pocket. Chem.Biol. 2011 18 1463 0 2YGK 22135300 Crystal structure of the NurA nuclease from Sulfolobus solfataricus 2011-04-18 2011-12-14 Blackwood, J.K.,Rzechorzek, N.J.,Abrams, A.S.,Maman, J.D.,Pellegrini, L.,Robinson, N.P. Structural and Functional Insights Into DNA-End Processing by the Archaeal Hera Helicase-Nura Nuclease Complex. Nucleic Acids Res. 2012 40 3183 0 4A0L 22118460 Structure of DDB1-DDB2-CUL4B-RBX1 bound to a 12 bp abasic site containing DNA-duplex 2011-09-09 2011-12-14 Fischer, E.S.,Scrima, A.,Bohm, K.,Matsumoto, S.,Lingaraju, G.M.,Faty, M.,Yasuda, T.,Cavadini, S.,Wakasugi, M.,Hanaoka, F.,Iwai, S.,Gut, H.,Sugasawa, K.,Thoma, N.H. The Molecular Basis of Crl4(Ddb2/Csa) Ubiquitin Ligase Architecture, Targeting, and Activation. Cell(Cambridge,Mass.) 2011 147 1024 0 3PPT 22948910 REP1-NXSQ fatty acid transporter 2010-11-25 2011-12-21 Cousido-Siah, A.,Ayoub, D.,Berberian, G.,Bollo, M.,Van Dorsselaer, A.,Debaene, F.,DiPolo, R.,Petrova, T.,Schulze-Briese, C.,Olieric, V.,Esteves, A.,Mitschler, A.,Sanglier-Cianferani, S.,Beauge, L.,Podjarny, A. Structural and functional studies of ReP1-NCXSQ, a protein regulating the squid nerve Na+/Ca2+ exchanger. Acta Crystallogr.,Sect.D 2012 68 1098 1107 3S3L 22179067 Crystal Structure of CerJ from Streptomyces tendae 2011-05-18 2011-12-21 Bretschneider, T.,Zocher, G.,Unger, M.,Scherlach, K.,Stehle, T.,Hertweck, C. A ketosynthase homolog uses malonyl units to form esters in cervimycin biosynthesis. Nat.Chem.Biol. 2011 8 154 161 3T5Y 22179067 Crystal structure of CerJ from Streptomyces tendae - malonic acid covalently linked to the catalytic Cystein C116 2011-07-28 2011-12-21 Bretschneider, T.,Zocher, G.,Unger, M.,Scherlach, K.,Stehle, T.,Hertweck, C. A ketosynthase homolog uses malonyl units to form esters in cervimycin biosynthesis. Nat.Chem.Biol. 2011 8 154 161 3T6S 22179067 Crystal structure of CerJ from Streptomyces tendae in Complex with CoA 2011-07-29 2011-12-21 Bretschneider, T.,Zocher, G.,Unger, M.,Scherlach, K.,Stehle, T.,Hertweck, C. A ketosynthase homolog uses malonyl units to form esters in cervimycin biosynthesis. Nat.Chem.Biol. 2011 8 154 161 3T8E 22179067 Crystal structure of CerJ from Streptomyces tendae soaked with CerviK 2011-08-01 2011-12-21 Bretschneider, T.,Zocher, G.,Unger, M.,Scherlach, K.,Stehle, T.,Hertweck, C. A ketosynthase homolog uses malonyl units to form esters in cervimycin biosynthesis. Nat.Chem.Biol. 2011 8 154 161 3TP0 22156370 Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands 2011-09-07 2011-12-21 Carette, X.,Blondiaux, N.,Willery, E.,Hoos, S.,Lecat-Guillet, N.,Lens, Z.,Wohlkonig, A.,Wintjens, R.,Soror, S.H.,Frenois, F.,Dirie, B.,Villeret, V.,England, P.,Lippens, G.,Deprez, B.,Locht, C.,Willand, N.,Baulard, A.R. Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res. 2011 40 3018 3030 4A4K 22114319 Crystal structure of the S. cerevisiae Ski2 insertion domain 2011-10-17 2011-12-21 Halbach, F.,Rode, M.,Conti, E. The Crystal Structure of S. Cerevisiae Ski2, a Dexh Helicase Associated with the Cytoplasmic Functions of the Exosome. RNA 2012 18 124 0 3PP6 22948910 REP1-NXSQ fatty acid transporter Y128F mutant 2010-11-24 2011-12-28 Cousido-Siah, A.,Ayoub, D.,Berberian, G.,Bollo, M.,Van Dorsselaer, A.,Debaene, F.,DiPolo, R.,Petrova, T.,Schulze-Briese, C.,Olieric, V.,Esteves, A.,Mitschler, A.,Sanglier-Cianferani, S.,Beauge, L.,Podjarny, A. Structural and functional studies of ReP1-NCXSQ, a protein regulating the squid nerve Na+/Ca2+ exchanger. Acta Crystallogr.,Sect.D 2012 68 1098 1107 3RGU 22166217 Structure of Fap-NRa at pH 5.0 2011-04-09 2011-12-28 Garnett, J.A.,Simpson, P.J.,Taylor, J.,Benjamin, S.V.,Tagliaferri, C.,Cota, E.,Chen, Y.Y.,Wu, H.,Matthews, S. Structural insight into the role of Streptococcus parasanguinis Fap1 within oral biofilm formation. Biochem.Biophys.Res.Commun. 2012 417 421 426 3Q6Y Endothiapepsin in complex with a pyrrolidine based inhibitor 2011-01-04 2012-01-04 Koester, H.,Heine, A.,Klebe, G. Endothiapepsin in complex with a pyrrolidine based inhibitor To be Published 0 0 0 0 3Q70 Secreted aspartic protease in complex with ritonavir 2011-01-04 2012-01-04 Koester, H.,Heine, A.,Klebe, G. The bindingmode of HIV-1 protease inhibitors to pepsin-like aspartic proteinases To be Published 0 0 0 0 3QE8 22229733 Crystal Structure Analysis of Lysozyme-bound fac-[Re(CO)3(H2O)(Im)]+ 2011-01-20 2012-01-18 Zobi, F.,Spingler, B. Post-protein-binding reactivity and modifications of the fac-[Re(CO)3]+ core Inorg.Chem. 2012 51 1210 1212 3QNG 22229733 Crystal Structure Analysis of Lysozyme-bound fac-[Re(CO)3(L-serine)] 2011-02-08 2012-01-18 Zobi, F.,Spingler, B. Post-protein-binding reactivity and modifications of the fac-[Re(CO)3]+ core Inorg.Chem. 2012 51 1210 1212 3S6A 22266942 Fic protein from NEISSERIA MENINGITIDIS in complex with AMPPNP 2011-05-25 2012-01-25 Engel, P.,Goepfert, A.,Stanger, F.V.,Harms, A.,Schmidt, A.,Schirmer, T.,Dehio, C. Adenylylation control by intra- or intermolecular active-site obstruction in Fic proteins. Nature 2012 482 107 110 3SE5 22266942 Fic protein from NEISSERIA MENINGITIDIS mutant delta8 in complex with AMPPNP 2011-06-10 2012-01-25 Engel, P.,Goepfert, A.,Stanger, F.V.,Harms, A.,Schmidt, A.,Schirmer, T.,Dehio, C. Adenylylation control by intra- or intermolecular active-site obstruction in Fic proteins. Nature 2012 482 107 110 3SHG 22266942 VBHT Fic protein from BARTONELLA SCHOENBUCHENSIS in complex with VBHA antitoxin 2011-06-16 2012-01-25 Engel, P.,Goepfert, A.,Stanger, F.V.,Harms, A.,Schmidt, A.,Schirmer, T.,Dehio, C. Adenylylation control by intra- or intermolecular active-site obstruction in Fic proteins. Nature 2012 482 107 110 3SN9 22266942 Fic protein from NEISSERIA MENINGITIDIS mutant S182A/E186A in complex with AMPPNP 2011-06-29 2012-01-25 Engel, P.,Goepfert, A.,Stanger, F.V.,Harms, A.,Schmidt, A.,Schirmer, T.,Dehio, C. Adenylylation control by intra- or intermolecular active-site obstruction in Fic proteins. Nature 2012 482 107 110 3TRT 22119849 Crystal structure of stabilised vimentin coil2 fragment 2011-09-10 2012-02-01 Chernyatina, A.A.,Strelkov, S.V. Stabilization of vimentin coil2 fragment via an engineered disulfide. J.Struct.Biol. 2012 177 46 53 3TRT 22119849 Crystal structure of stabilised vimentin coil2 fragment 2011-09-10 2012-02-01 Chernyatina, A.A.,Strelkov, S.V. Stabilization of vimentin coil2 fragment via an engineered disulfide. J.Struct.Biol. 2012 177 46 53 3TRT 22119849 Crystal structure of stabilised vimentin coil2 fragment 2011-09-10 2012-02-01 Chernyatina, A.A.,Strelkov, S.V. Stabilization of vimentin coil2 fragment via an engineered disulfide. J.Struct.Biol. 2012 177 46 53 3QLF Crystal structure of the L317I mutant of the C-src tyrosine kinase domain complexed with pyrazolopyrimidine 5 2011-02-02 2012-02-08 Boubeva, R.,Pernot, L.,Cristiani, A.,Moretti, L.,Berteotti, A.,Perozzo, R.,Gervasio, F.,Scapozza, L. A single amino-acid dictates the dynamics of the switch between active and inactive C-src conformation To be Published 0 0 0 0 3QLG Crystal structure of the L317I mutant of the C-src tyrosine kinase domain complexed with dasatinib 2011-02-02 2012-02-08 Boubeva, R.,Pernot, L.,Cristiani, A.,Moretti, L.,Berteotti, A.,Perozzo, R.,Gervasio, F.,Scapozza, L. A single amino-acid dictates the dynamics of the switch between active and inactive C-src conformation To be Published 0 0 0 0 3STQ 22310046 Hypothetical protein PA2703 Pseudomonas aeruginosa PAO1 2011-07-11 2012-02-08 Zou, T.T.,Yao, X.,Qin, B.,Zhang, M.,Cai, L.F.,Shang, W.,Svergun, D.I.,Wang, M.T.,Cui, S.,Jin, Q. Crystal structure of Pseudomonas aeruginosa Tsi2 reveals a stably folded superhelical antitoxin J.Mol.Biol. 2012 417 351 361 3TGX 22235133 IL-21:IL21R complex 2011-08-18 2012-02-15 Hamming, O.J.,Kang, L.,Svensson, A.,Karlsen, J.L.,Rahbek-Nielsen, H.,Paludan, S.R.,Hjorth, S.A.,Bondensgaard, K.,Hartmann, R. The crystal structure of the interleukin 21 receptor bound to interleukin 21 reveals that a sugar chain interacting with the WSXWS motif is an integral part of the interleukin 21 receptor. J.Biol.Chem. 2012 0 0 0 3PQI 22325780 Crystal structure of the bacteriophage phi92 membrane-piercing protein gp138 2010-11-26 2012-02-22 Browning, C.,Shneider, M.M.,Bowman, V.D.,Schwarzer, D.,Leiman, P.G. Phage pierces the host cell membrane with the iron-loaded spike. Structure 2012 20 326 339 3V0T 22334702 Crystal Structure of Perakine Reductase, Founder Member of a Novel AKR Subfamily with Unique Conformational Changes during NADPH Binding 2011-12-08 2012-02-22 Sun, L.,Chen, Y.,Rajendran, C.,Mueller, U.,Panjikar, S.,Wang, M.,Mindnich, R.,Rosenthal, C.,Penning, T.M.,Stockigt, J. Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding. J.Biol.Chem. 2012 287 11213 11221 4A3X 22349222 Structure of the N-terminal domain of the Epa1 adhesin (Epa1-Np) from the pathogenic yeast Candida glabrata, in complex with calcium and lactose 2011-10-05 2012-02-22 Ielasi, F.S.,Decanniere, K.,Willaert, R.G. The Epithelial Adhesin 1 (Epa1P) from the Human-Pathogenic Yeast Candida Glabrata : Structural and Functional Study of the Carbohydrate-Binding Domain Acta Crystallogr.,Sect.D 2012 68 210 0 3QTO 22366545 Thrombin Inhibition by Pyridin Derivatives 2011-02-23 2012-02-29 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol. 2012 418 350 366 3QTV 22366545 Thrombin Inhibition by Pyridin Derivatives 2011-02-23 2012-02-29 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol. 2012 418 350 366 3RIM 22645655 Crystal structure of mycobacterium tuberculosis Transketolase (Rv1449c) 2011-04-14 2012-02-29 Fullam, E.,Pojer, F.,Bergfors, T.,Jones, T.A.,Cole, S.T. Structure and function of the transketolase from Mycobacterium tuberculosis and comparison with the human enzyme. Open Biol 2012 2 110026 110026 3UNF 22341445 Mouse 20S immunoproteasome in complex with PR-957 2011-11-15 2012-02-29 Huber, E.M.,Basler, M.,Schwab, R.,Heinemeyer, W.,Kirk, C.J.,Groettrup, M.,Groll, M. Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity. Cell(Cambridge,Mass.) 2012 148 727 738 3UNH 22341445 Mouse 20S immunoproteasome 2011-11-15 2012-02-29 Huber, E.M.,Basler, M.,Schwab, R.,Heinemeyer, W.,Kirk, C.J.,Groettrup, M.,Groll, M. Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity. Cell(Cambridge,Mass.) 2012 148 727 738 3V1S 22229634 Scaffold tailoring by a newly detected Pictet-Spenglerase ac-tivity of strictosidine synthase (STR1): from the common tryp-toline skeleton to the rare piperazino-indole framework 2011-12-10 2012-02-29 Wu, F.,Zhu, H.,Sun, L.,Rajendran, C.,Wang, M.,Ren, X.,Panjikar, S.,Cherkasov, A.,Zou, H.,Stockigt, J. Scaffold Tailoring by a Newly Detected Pictet-Spenglerase Activity of Strictosidine Synthase: From the Common Tryptoline Skeleton to the Rare Piperazino-indole Framework J.Am.Chem.Soc. 2012 134 1498 1500 3ZX6 24680785 Structure of Hamp(AF1503)-Tsr fusion - Hamp (A291V) mutant 2011-08-08 2012-02-29 Ferris, H.U.,Zeth, K.,Hulko, M.,Dunin-Horkawicz, S.,Lupas, A.N. Axial Helix Rotation as a Mechanism for Signal Regulation Inferred from the Crystallographic Analysis of the E. Coli Serine Chemoreceptor. J.Struct.Biol. 2014 186 349 0 3POQ 22484237 Crystal structure of E.coli OmpF porin in lipidic cubic phase: space group H32, small unit cell 2010-11-23 2012-03-07 Efremov, R.G.,Sazanov, L.A. Structure of Escherichia coli OmpF porin from lipidic mesophase. J.Struct.Biol. 2012 178 311 318 3POU 22484237 Crystal structure of E.coli OmpF porin in lipidic cubic phase: space group H32, large unit cell 2010-11-23 2012-03-07 Efremov, R.G.,Sazanov, L.A. Structure of Escherichia coli OmpF porin from lipidic mesophase. J.Struct.Biol. 2012 178 311 318 4A8X 22388736 Structure of the core ASAP complex 2011-11-21 2012-03-07 Murachelli, A.G.,Ebert, J.,Basquin, C.,Le Hir, H.,Conti, E. The Structure of the Asap Core Complex Reveals the Existence of a Pinin-Containing Psap Complex Nat.Struct.Mol.Biol. 2012 19 378 0 3TM4 22362751 Crystal structure of Trm14 from Pyrococcus furiosus in complex with S-adenosylmethionine 2011-08-31 2012-03-14 Fislage, M.,Roovers, M.,Tuszynska, I.,Bujnicki, J.M.,Droogmans, L.,Versees, W. Crystal structures of the tRNA:m2G6 methyltransferase Trm14/TrmN from two domains of life. Nucleic Acids Res. 2012 40 5149 5161 3TM5 22362751 Crystal structure of Trm14 from Pyrococcus furiosus in complex with sinefungin 2011-08-31 2012-03-14 Fislage, M.,Roovers, M.,Tuszynska, I.,Bujnicki, J.M.,Droogmans, L.,Versees, W. Crystal structures of the tRNA:m2G6 methyltransferase Trm14/TrmN from two domains of life. Nucleic Acids Res. 2012 40 5149 5161 3R6S Crystal structure of GlxR transcription factor from Corynebacterium glutamicum with cAMP 2011-03-22 2012-03-28 Jungwirth, B.,Pojer, F. Crystal structure of GlxR transcription factor from Corynebacterium glutamicum with cAMP To be Published 0 0 0 0 3TN9 22241997 X-ray structure of the HRV2 empty capsid (B-particle) 2011-09-01 2012-03-28 Garriga, D.,Pickl-Herk, A.,Luque, D.,Wruss, J.,Caston, J.R.,Blaas, D.,Verdaguer, N. Insights into minor group rhinovirus uncoating: the X-ray structure of the HRV2 empty capsid. Plos Pathog. 2012 8 0 0 4DRQ 22455398 Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid 2012-02-17 2012-04-18 Gopalakrishnan, R.,Kozany, C.,Wang, Y.,Schneider, S.,Hoogeland, B.,Bracher, A.,Hausch, F. Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52. J.Med.Chem. 2012 55 4123 4131 4DRU 22473861 HCV NS5B in complex with macrocyclic INDOLE INHIBITOR 2012-02-17 2012-04-18 Cummings, M.D.,Lin, T.I.,Hu, L.,Tahri, A.,McGowan, D.,Amssoms, K.,Last, S.,Devogelaere, B.,Rouan, M.C.,Vijgen, L.,Berke, J.M.,Dehertogh, P.,Fransen, E.,Cleiren, E.,van der Helm, L.,Fanning, G.,Van Emelen, K.,Nyanguile, O.,Simmen, K.,Raboisson, P.,Vendeville, S. Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties. Angew.Chem.Int.Ed.Engl. 2012 51 4637 4640 4DRU 22473861 HCV NS5B in complex with macrocyclic INDOLE INHIBITOR 2012-02-17 2012-04-18 Cummings, M.D.,Lin, T.I.,Hu, L.,Tahri, A.,McGowan, D.,Amssoms, K.,Last, S.,Devogelaere, B.,Rouan, M.C.,Vijgen, L.,Berke, J.M.,Dehertogh, P.,Fransen, E.,Cleiren, E.,van der Helm, L.,Fanning, G.,Van Emelen, K.,Nyanguile, O.,Simmen, K.,Raboisson, P.,Vendeville, S. Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties. Angew.Chem.Int.Ed.Engl. 2012 51 4637 4640 3RLW 22612268 Human Thrombin in complex with MI328 2011-04-20 2012-04-25 Biela, A.,Sielaff, F.,Terwesten, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem. 2012 55 6094 6110 3RLY 22612268 Human Thrombin in complex with MI329 2011-04-20 2012-04-25 Biela, A.,Sielaff, F.,Terwesten, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem. 2012 55 6094 6110 3RML 22612268 Human Thrombin in complex with MI331 2011-04-21 2012-04-25 Biela, A.,Sielaff, F.,Terwesten, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem. 2012 55 6094 6110 3RMM 22612268 Human Thrombin in complex with MI332 2011-04-21 2012-04-25 Biela, A.,Sielaff, F.,Terwesten, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem. 2012 55 6094 6110 3RMO 22612268 Human Thrombin in complex with MI004 2011-04-21 2012-04-25 Biela, A.,Sielaff, F.,Terwesten, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem. 2012 55 6094 6110 4AQN 22593569 Crystal structure of pesticin from Y. pestis 2012-04-19 2012-05-02 Patzer, S.I.,Albrecht, R.,Braun, V.,Zeth, K. Structure and Mechanistic Studies of Pesticin, a Bacterial Homolog of Phage Lysozymes. J.Biol.Chem. 2012 287 23381 0 4DB6 22544642 Designed Armadillo repeat protein (YIIIM3AII) 2012-01-13 2012-05-16 Madhurantakam, C.,Varadamsetty, G.,Grutter, M.G.,Pluckthun, A.,Mittl, P.R. Structure-based optimization of designed Armadillo-repeat proteins. Protein Sci. 2012 21 1015 1028 4DF4 22475415 Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with 7-(N-(10-hydroxydecanoyl)-aminopentinyl)-7-deaza-2 -dATP 2012-01-23 2012-05-16 Bergen, K.,Steck, A.L.,Strutt, S.,Baccaro, A.,Welte, W.,Diederichs, K.,Marx, A. Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates. J.Am.Chem.Soc. 2012 134 11840 11843 4DF8 22475415 Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with aminopentinyl-7-deaza-2-dATP 2012-01-23 2012-05-16 Bergen, K.,Steck, A.L.,Strutt, S.,Baccaro, A.,Welte, W.,Diederichs, K.,Marx, A. Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates. J.Am.Chem.Soc. 2012 134 11840 11843 4DFM 22475415 Crystal structure of the large fragment of DNA polymerase I from Thermus aquaticus in ternary complex with 5-(aminopentinyl)-2-dCTP 2012-01-24 2012-05-16 Bergen, K.,Steck, A.L.,Strutt, S.,Baccaro, A.,Welte, W.,Diederichs, K.,Marx, A. Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates. J.Am.Chem.Soc. 2012 134 11840 11843 4AMN 22589546 Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity 2012-03-13 2012-05-23 Liew, C.W.,Nilsson, M.,Chen, M.W.,Sun, H.,Cornvik, T.,Liang, Z.,Lescar, J. Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis. J.Biol.Chem. 2012 287 23203 0 4DWH 22772153 Structure of the major type 1 pilus subunit FIMA bound to the FIMC (2.5 A resolution) 2012-02-24 2012-05-30 Crespo, M.D.,Puorger, C.,Scharer, M.A.,Eidam, O.,Grutter, M.G.,Capitani, G.,Glockshuber, R. Quality control of disulfide bond formation in pilus subunits by the chaperone FimC. Nat.Chem.Biol. 2012 8 707 713 4E0T 22683356 Crystal structure of CdpNPT in its unbound state 2012-03-05 2012-05-30 Schuller, J.M.,Zocher, G.,Liebhold, M.,Xie, X.,Stahl, M.,Li, S.M.,Stehle, T. Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity. J.Mol.Biol. 2012 422 87 99 4E0U 22683356 Crystal structure of CdpNPT in complex with thiolodiphosphate and (S)-benzodiazependione 2012-03-05 2012-05-30 Schuller, J.M.,Zocher, G.,Liebhold, M.,Xie, X.,Stahl, M.,Li, S.M.,Stehle, T. Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity. J.Mol.Biol. 2012 422 87 99 4E5W 22591402 JAK1 kinase (JH1 domain) in complex with compound 26 2012-03-14 2012-05-30 Kulagowski, J.J.,Blair, W.,Bull, R.J.,Chang, C.,Deshmukh, G.,Dyke, H.J.,Eigenbrot, C.,Ghilardi, N.,Gibbons, P.,Harrison, T.K.,Hewitt, P.R.,Liimatta, M.,Hurley, C.A.,Johnson, A.,Johnson, T.,Kenny, J.R.,Bir Kohli, P.,Maxey, R.J.,Mendonca, R.,Mortara, K.,Murray, J.,Narukulla, R.,Shia, S.,Steffek, M.,Ubhayakar, S.,Ultsch, M.,van Abbema, A.,Ward, S.I.,Waszkowycz, B.,Zak, M. Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem. 2012 55 5901 5921 3SYZ 22660438 Crystal structure of the large fragment of DNA polymerase I from Thermus Aquaticus in an open binary complex with dNaM as templating nucleobase 2011-07-18 2012-06-06 Betz, K.,Malyshev, D.A.,Lavergne, T.,Welte, W.,Diederichs, K.,Dwyer, T.J.,Ordoukhanian, P.,Romesberg, F.E.,Marx, A. KlenTaq polymerase replicates unnatural base pairs by inducing a Watson-Crick geometry. Nat.Chem.Biol. 2012 8 612 614 3SZ2 22660438 Crystal structure of the large fragment of DNA polymerase I from Thermus Aquaticus in an open binary complex with dG as templating nucleobase 2011-07-18 2012-06-06 Betz, K.,Malyshev, D.A.,Lavergne, T.,Welte, W.,Diederichs, K.,Dwyer, T.J.,Ordoukhanian, P.,Romesberg, F.E.,Marx, A. KlenTaq polymerase replicates unnatural base pairs by inducing a Watson-Crick geometry. Nat.Chem.Biol. 2012 8 612 614 3ZXB 22622866 Wild type single insulin-like growth factor binding domain protein (SIBD-1) from Cupiennius salei 2011-08-09 2012-06-06 Trachsel, C.,Widmer, C.,Kampfer, U.,Buhr, C.,Baumann, T.,Kuhn-Nentwig, L.,Schurch, S.,Schaller, J.,Baumann, U. Structural and Biochemical Characterization of Native and Recombinant Single Insulin-Like Growth Factor-Binding Domain Protein (Sibd-1) from the Central American Hunting Spider Cupiennius Salei (Ctenidae). Proteins 2012 80 2323 0 3ZXC 22622866 E69 deletion mutant single insulin-like growth factor binding domain protein (SIBD-1) from Cupiennius salei 2011-08-09 2012-06-06 Trachsel, C.,Widmer, C.,Kampfer, U.,Buhr, C.,Baumann, T.,Kuhn-Nentwig, L.,Schurch, S.,Schaller, J.,Baumann, U. Structural and Biochemical Characterization of Native and Recombinant Single Insulin-Like Growth Factor-Binding Domain Protein (Sibd-1) from the Central American Hunting Spider Cupiennius Salei (Ctenidae). Proteins 2012 80 2323 0 3VGY 22679024 Structure of HIV-1 gp41 NHR/fusion inhibitor complex P321 2011-08-22 2012-06-13 Yao, X.,Chong, H.,Zhang, C.,Qiu, Z.,Qin, B.,Han, R.,Waltersperger, S.,Wang, M.T.,He, Y.,Cui, S. Structural basis of potent and broad HIV-1 fusion inhibitor CP32M J.Biol.Chem. 2012 287 26618 26629 3VH7 22679024 Structure of HIV-1 gp41 NHR/fusion inhibitor complex P21 2011-08-23 2012-06-13 Yao, X.,Chong, H.,Zhang, C.,Qiu, Z.,Qin, B.,Han, R.,Waltersperger, S.,Wang, M.T.,He, Y.,Cui, S. Structural basis of potent and broad HIV-1 fusion inhibitor CP32M J.Biol.Chem. 2012 287 26618 26629 4A6F 22574179 Crystal structure of Slm1-PH domain in complex with Phosphoserine 2011-11-02 2012-06-13 Anand, K.,Maeda, K.,Gavin, A.C. Structural Analyses of Slm1-Ph Domain Demonstrate Ligand Binding in the Non-Canonical Site Plos One 2012 7 36526 0 3SHA 22366545 Human Thrombin In Complex With UBTHR97 2011-06-16 2012-06-20 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol. 2012 418 350 366 3SI3 22366545 Human Thrombin In Complex With UBTHR103 2011-06-17 2012-06-20 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol. 2012 418 350 366 3SI4 22366545 Human Thrombin In Complex With UBTHR104 2011-06-17 2012-06-20 Biela, A.,Khayat, M.,Tan, H.,Kong, J.,Heine, A.,Hangauer, D.,Klebe, G. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol. 2012 418 350 366 4DXZ crystal structure of a PliG-Ec mutant, a periplasmic lysozyme inhibitor of g-type lysozyme from Escherichia coli 2012-02-28 2012-06-20 Leysen, S.,Vandekelen, L.,Michiels, C.W.,Strelkov, S.V. crystal structure of a PliG-Ec mutant, a periplasmic lysozyme inhibitor of g-type lysozyme from Escherichia coli To be Published 0 0 0 0 3ZUV 22843676 Crystal structure of a designed selected Ankyrin Repeat protein in complex with the phosphorylated MAP kinase ERK2 2011-07-20 2012-06-27 Kummer, L.,Parizek, P.,Rube, P.,Millgramm, B.,Prinz, A.,Mittl, P.R.,Kaufholz, M.,Zimmermann, B.,Herberg, F.W.,Pluckthun, A. Structural and Functional Analysis of Phosphorylation-Specific Binders of the Kinase Erk from Designed Ankyrin Repeat Protein Libraries. Proc.Natl.Acad.Sci.USA 2012 109 0 0 4AXQ 22937112 CRYSTAL STRUCTURE OF ARCHAEMETZINCIN (AMZA) FROM ARCHAEOGLOBUS FULGIDUS AT 1.4 A RESOLUTION 2012-06-13 2012-06-27 Graef, C.,Schacherl, M.,Waltersperger, S.,Baumann, U. Crystal Structures of Archaemetzincin Reveal a Moldable Substrate-Binding Site. Plos One 2012 7 43863 0 4AE8 22586271 Crystal structure of human THEM4 2012-01-09 2012-07-11 Zhuravleva, E.,Gut, H.,Hynx, D.,Marcellin, D.,Bleck, C.K.E.,Genoud, C.,Cron, P.,Keusch, J.J.,Dummler, B.,Esposti, M.D.,Hemmings, B.A. Acyl Coenzyme a Thioesterase Them5/Acot15 is Involved in Cardiolipin Remodeling and Fatty Liver Development. Mol.Cell.Biol. 2012 32 2685 0 4FQD 22810238 Crystal structure of the enolpyruvyl transferase NikO from Streptomyces tendae 2012-06-25 2012-07-25 Oberdorfer, G.,Binter, A.,Ginj, C.,Macheroux, P.,Gruber, K. Structural and functional characterization of NikO, an enolpyruvyl transferase essential in nikkomycin biosynthesis. J.Biol.Chem. 2012 287 31427 31436 3T6I Endothiapepsin in complex with an azepin derivative 2011-07-28 2012-08-01 Koester, H.,Heine, A.,Diederich, W.E.,Klebe, G. Endothiapepsin in complex with an azepin derivative To be Published 0 0 0 0 3T73 22733601 Thermolysin In Complex With UBTLN22 2011-07-29 2012-08-01 Biela, A.,Betz, M.,Heine, A.,Klebe, G. Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem 2012 7 1423 1434 3T7P Endothiapepsin in complex with a hydrazide derivative 2011-07-30 2012-08-01 Koester, H.,Heine, A.,Brass, S.,Klebe, G. Endothiapepsin in complex with a hydrazide derivative To be Published 0 0 0 0 3T7Q Endothiapepsin in complex with an inhibitor based on the Gewald reaction 2011-07-30 2012-08-01 Koester, H.,Heine, A.,Klebe, G. Endothiapepsin in complex with an inhibitor based on the Gewald reaction To be Published 0 0 0 0 3T8G 22733601 Thermolysin In Complex With UBTLN26 2011-08-01 2012-08-01 Biela, A.,Betz, M.,Heine, A.,Klebe, G. Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem 2012 7 1423 1434 3ZVS 22937112 Crystal structure of Archaemetzincin (AmzA) from Archaeoglobus fulgidus at 1.4 A resolution complexed with malonate 2011-07-27 2012-08-08 Graef, C.,Schacherl, M.,Waltersperger, S.,Baumann, U. Crystal Structures of Archaemetzincin Reveal a Moldable Substrate-Binding Site. Plos One 2012 7 43863 0 4A3W 22937112 Crystal structure of Archaemetzincin (AmzA) from Archaeoglobus fulgidus at 2.16 A resolution complexed with citrate 2011-10-05 2012-08-08 Graef, C.,Schacherl, M.,Waltersperger, S.,Baumann, U. Crystal Structures of Archaemetzincin Reveal a Moldable Substrate-Binding Site. Plos One 2012 7 43863 0 4AOW 22869111 Crystal structure of the human Rack1 protein at a resolution of 2.45 angstrom 2012-03-30 2012-08-08 Ruiz Carrillo, D.,Chandrasekaran, R.,Nilsson, M.,Cornvik, T.,Liew, C.W.,Tan, S.M.,Lescar, J. Structure of Human Rack1 Protein at a Resolution of 2.45 A. Acta Crystallogr.,Sect.F 2012 68 867 0 4AP6 22588082 Crystal structure of human POFUT2 E54A mutant in complex with GDP- fucose 2012-03-30 2012-08-08 Chen, C.I.,Keusch, J.J.,Klein, D.,Hess, D.,Hofsteenge, J.,Gut, H. Structure of Human Pofut2: Insights Into Thrombospondin Type 1 Repeat Fold and O-Fucosylation. Embo J. 2012 31 3183 0 4AYB 22848102 RNAP at 3.2Ang 2012-06-19 2012-08-08 Wojtas, M.N.,Mogni, M.,Millet, O.,Bell, S.D.,Abrescia, N.G.A. Structural and Functional Analyses of the Interaction of Archaeal RNA Polymerase with DNA. Nucleic Acids Res. 2012 40 9941 0 3S4R 22869704 Crystal structure of vimentin coil1A/1B fragment with a stabilizing mutation 2011-05-20 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 3S4R 22869704 Crystal structure of vimentin coil1A/1B fragment with a stabilizing mutation 2011-05-20 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 3S4R 22869704 Crystal structure of vimentin coil1A/1B fragment with a stabilizing mutation 2011-05-20 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 3SSU 22869704 Crystal structure of vimentin coil1A/1B fragment 2011-07-08 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 3SSU 22869704 Crystal structure of vimentin coil1A/1B fragment 2011-07-08 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 3SSU 22869704 Crystal structure of vimentin coil1A/1B fragment 2011-07-08 2012-08-15 Chernyatina, A.A.,Nicolet, S.,Aebi, U.,Herrmann, H.,Strelkov, S.V. Atomic structure of the vimentin central alpha-helical domain and its implications for intermediate filament assembly. Proc.Natl.Acad.Sci.USA 2012 109 13620 13625 4AU2 22847422 Crystal Structure of a Hsp47-collagen complex 2012-05-13 2012-08-15 Widmer, C.,Gebauer, J.M.,Brunstein, E.,Rosenbaum, S.,Zaucke, F.,Drogemuller, C.,Leeb, T.,Baumann, U. Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition. Proc.Natl.Acad.Sci.USA 2012 109 13243 0 4AU3 22847422 Crystal Structure of a Hsp47-collagen complex 2012-05-14 2012-08-15 Widmer, C.,Gebauer, J.M.,Brunstein, E.,Rosenbaum, S.,Zaucke, F.,Drogemuller, C.,Leeb, T.,Baumann, U. Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition. Proc.Natl.Acad.Sci.USA 2012 109 13243 0 4AU4 22847422 Crystal Structure of Hsp47 2012-05-14 2012-08-15 Widmer, C.,Gebauer, J.M.,Brunstein, E.,Rosenbaum, S.,Zaucke, F.,Drogemuller, C.,Leeb, T.,Baumann, U. Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition. Proc.Natl.Acad.Sci.USA 2012 109 13243 0 4AXY 22847422 A molecular basis for the action of the collagen-specific chaperone Hsp47-SERPINH1 and its structure-specific client recognition. 2012-06-15 2012-08-15 Widmer, C.,Gebauer, J.M.,Brunstein, E.,Rosenbaum, S.,Zaucke, F.,Drogemuller, C.,Leeb, T.,Baumann, U. Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition. Proc.Natl.Acad.Sci.USA 2012 109 13243 0 3UEZ 22902366 Crystal structure of the human Colony-Stimulating Factor 1 (hCSF-1) cytokine in complex with the viral receptor BARF1 2011-10-31 2012-08-22 Elegheert, J.,Bracke, N.,Pouliot, P.,Gutsche, I.,Shkumatov, A.V.,Tarbouriech, N.,Verstraete, K.,Bekaert, A.,Burmeister, W.P.,Svergun, D.I.,Lambrecht, B.N.,Vergauwen, B.,Savvides, S.N. Allosteric competitive inactivation of hematopoietic CSF-1 signaling by the viral decoy receptor BARF1 Nat.Struct.Mol.Biol. 2012 19 938 947 3UF2 22902366 Crystal structure of the human Colony-Stimulating Factor 1 (hCSF-1) cytokine 2011-10-31 2012-08-22 Elegheert, J.,Bracke, N.,Pouliot, P.,Gutsche, I.,Shkumatov, A.V.,Tarbouriech, N.,Verstraete, K.,Bekaert, A.,Burmeister, W.P.,Svergun, D.I.,Lambrecht, B.N.,Vergauwen, B.,Savvides, S.N. Allosteric competitive inactivation of hematopoietic CSF-1 signaling by the viral decoy receptor BARF1 Nat.Struct.Mol.Biol. 2012 19 938 947 4ADF 22902366 CRYSTAL STRUCTURE OF THE HUMAN COLONY-STIMULATING FACTOR 1 (hCSF-1) CYTOKINE IN COMPLEX WITH THE VIRAL RECEPTOR BARF1 2011-12-23 2012-08-22 Elegheert, J.,Bracke, N.,Pouliot, P.,Gutsche, I.,Shkumatov, A.V.,Tarbouriech, N.,Verstraete, K.,Bekaert, A.,Burmeister, W.P.,Svergun, D.I.,Lambrecht, B.N.,Vergauwen, B.,Savvides, S.N. Allosteric Competitive Inactivation of Hematopoietic Csf-1 Signaling by the Viral Decoy Receptor Barf1. Nat.Struct.Mol.Biol. 2012 19 938 0 4E36 22837489 Crystal structure of the human Endoplasmic Reticulum Aminopeptidase 2 variant N392K 2012-03-09 2012-08-29 Evnouchidou, I.,Birtley, J.,Seregin, S.,Papakyriakou, A.,Zervoudi, E.,Samiotaki, M.,Panayotou, G.,Giastas, P.,Petrakis, O.,Georgiadis, D.,Amalfitano, A.,Saridakis, E.,Mavridis, I.M.,Stratikos, E. A common single nucleotide polymorphism in endoplasmic reticulum aminopeptidase 2 induces a specificity switch that leads to altered antigen processing. J.Immunol. 2012 189 2383 2392 3T9O 23769666 Regulatory CZB domain of DgcZ 2011-08-03 2012-09-05 Zahringer, F.,Lacanna, E.,Jenal, U.,Schirmer, T.,Boehm, A. Structure and signaling mechanism of a zinc-sensory diguanylate cyclase. Structure 2013 21 1149 1157 4F4Q 22956199 Crystal structure of M. smegmatis DprE1 in complex with FAD and covalently bound BTZ043 2012-05-11 2012-09-05 Neres, J.,Pojer, F.,Molteni, E.,Chiarelli, L.R.,Dhar, N.,Boy-Rottger, S.,Buroni, S.,Fullam, E.,Degiacomi, G.,Lucarelli, A.P.,Read, R.J.,Zanoni, G.,Edmondson, D.E.,De Rossi, E.,Pasca, M.R.,McKinney, J.D.,Dyson, P.J.,Riccardi, G.,Mattevi, A.,Cole, S.T.,Binda, C. Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium tuberculosis. Sci Transl Med 2012 4 0 0 4FMH 22910713 Merkel Cell Polyomavirus VP1 in complex with Disialyllactose 2012-06-17 2012-09-05 Neu, U.,Hengel, H.,Blaum, B.S.,Schowalter, R.M.,Macejak, D.,Gilbert, M.,Wakarchuk, W.W.,Imamura, A.,Ando, H.,Kiso, M.,Arnberg, N.,Garcea, R.L.,Peters, T.,Buck, C.B.,Stehle, T. Structures of Merkel Cell Polyomavirus VP1 Complexes Define a Sialic Acid Binding Site Required for Infection. Plos Pathog. 2012 8 0 0 4FMI 22910713 Merkel cell polyomavirus VP1 in complex with 3'-sialyllactosamine 2012-06-17 2012-09-05 Neu, U.,Hengel, H.,Blaum, B.S.,Schowalter, R.M.,Macejak, D.,Gilbert, M.,Wakarchuk, W.W.,Imamura, A.,Ando, H.,Kiso, M.,Arnberg, N.,Garcea, R.L.,Peters, T.,Buck, C.B.,Stehle, T. Structures of Merkel Cell Polyomavirus VP1 Complexes Define a Sialic Acid Binding Site Required for Infection. Plos Pathog. 2012 8 0 0 3TSH 23683465 Crystal structure of Phl p 4, a grass pollen allergen with glucose dehydrogenase activity 2011-09-13 2012-09-19 Zafred, D.,Nandy, A.,Pump, L.,Kahlert, H.,Keller, W. Crystal structure and immunologic characterization of the major grass pollen allergen Phl p 4. J. Allergy Clin. Immunol. 2013 132 696 0 3TVK 23769666 Diguanylate cyclase domain of DgcZ 2011-09-20 2012-10-03 Zahringer, F.,Lacanna, E.,Jenal, U.,Schirmer, T.,Boehm, A. Structure and signaling mechanism of a zinc-sensory diguanylate cyclase. Structure 2013 21 1149 1157 4DRE 22987724 Mycobacterium tuberculosis InhA in complex with NADH 2012-02-17 2012-10-03 Hartkoorn, R.C.,Sala, C.,Neres, J.,Pojer, F.,Magnet, S.,Mukherjee, R.,Uplekar, S.,Boy-Rottger, S.,Altmann, K.H.,Cole, S.T. Towards a new tuberculosis drug: pyridomycin - nature's isoniazid. EMBO Mol Med 2012 4 1032 1042 4DTI 22987724 Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH 2012-02-21 2012-10-03 Hartkoorn, R.C.,Sala, C.,Neres, J.,Pojer, F.,Magnet, S.,Mukherjee, R.,Uplekar, S.,Boy-Rottger, S.,Altmann, K.H.,Cole, S.T. Towards a new tuberculosis drug: pyridomycin - nature's isoniazid. EMBO Mol Med 2012 4 1032 1042 4EVG 23028743 Crystal Structure of MIF L46A mutant 2012-04-26 2012-10-03 El-Turk, F.,Fauvet, B.,Ashrafi, A.,Ouertatani-Sakouhi, H.,Cho, M.K.,Neri, M.,Cascella, M.,Rothlisberger, U.,Pojer, F.,Zweckstetter, M.,Lashuel, H. Characterization of molecular determinants of the conformational stability of macrophage migration inhibitory factor: leucine 46 hydrophobic pocket. Plos One 2012 7 0 0 4FNU 23012371 Crystal structure of GH36 alpha-galactosidase AgaA A355E D478A from Geobacillus stearothermophilus in complex with stachyose 2012-06-20 2012-10-03 Merceron, R.,Foucault, M.,Haser, R.,Mattes, R.,Watzlawick, H.,Gouet, P. The molecular mechanism of the thermostable alpha-galactosidases AgaA and AgaB explained by X-ray crystallography and mutational studies J.Biol.Chem. 2012 287 39642 39652 4GLW 23006603 DNA ligase A in complex with inhibitor 2012-08-15 2012-10-10 Surivet, J.P.,Lange, R.,Hubschwerlen, C.,Keck, W.,Specklin, J.L.,Ritz, D.,Bur, D.,Locher, H.,Seiler, P.,Strasser, D.S.,Prade, L.,Kohl, C.,Schmitt, C.,Chapoux, G.,Ilhan, E.,Ekambaram, N.,Athanasiou, A.,Knezevic, A.,Sabato, D.,Chambovey, A.,Gaertner, M.,Enderlin, M.,Boehme, M.,Sippel, V.,Wyss, P. Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett. 2012 22 6705 6711 4GLX 23006603 DNA ligase A in complex with inhibitor 2012-08-15 2012-10-10 Surivet, J.P.,Lange, R.,Hubschwerlen, C.,Keck, W.,Specklin, J.L.,Ritz, D.,Bur, D.,Locher, H.,Seiler, P.,Strasser, D.S.,Prade, L.,Kohl, C.,Schmitt, C.,Chapoux, G.,Ilhan, E.,Ekambaram, N.,Athanasiou, A.,Knezevic, A.,Sabato, D.,Chambovey, A.,Gaertner, M.,Enderlin, M.,Boehme, M.,Sippel, V.,Wyss, P. Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett. 2012 22 6705 6711 4A97 23035248 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with zopiclone 2011-11-24 2012-10-17 Spurny, R.,Ramerstorfer, J.,Price, K.,Brams, M.,Ernst, M.,Nury, H.,Verheij, M.,Legrand, P.,Bertrand, D.,Bertrand, S.,Dougherty, D.A.,De Esch, I.J.P.,Corringer, P.,Sieghart, W.,Lummis, S.C.R.,Ulens, C. Pentameric Ligand-Gated Ion Channel Elic is Activated by Gaba and Modulated by Benzodiazepines. Proc.Natl.Acad.Sci.USA 2012 109 0 0 4AAM 22417533 MacA wild-type mixed-valence 2011-12-05 2012-10-17 Seidel, J.,Hoffmann, M.,Ellis, K.E.,Seidel, A.,Spatzal, T.,Gerhardt, S.,Elliott, S.J.,Einsle, O. Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens. Biochemistry 2012 51 2747 0 4AAN 22417533 MacA wild-type fully reduced 2011-12-05 2012-10-17 Seidel, J.,Hoffmann, M.,Ellis, K.E.,Seidel, A.,Spatzal, T.,Gerhardt, S.,Elliott, S.J.,Einsle, O. Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens. Biochemistry 2012 51 2747 0 4AAO 22417533 MacA-H93G 2011-12-05 2012-10-17 Seidel, J.,Hoffmann, M.,Ellis, K.E.,Seidel, A.,Spatzal, T.,Gerhardt, S.,Elliott, S.J.,Einsle, O. Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens. Biochemistry 2012 51 2747 0 4H65 23048037 Crystal structure of SeMet derivative of HMP synthase Thi5 from S. cerevisiae 2012-09-19 2012-10-17 Coquille, S.,Roux, C.,Fitzpatrick, T.B.,Thore, S. The Last Piece in the Vitamin B1 Biosynthesis Puzzle: STRUCTURAL AND FUNCTIONAL INSIGHT INTO YEAST 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE PHOSPHATE (HMP-P) SYNTHASE. J.Biol.Chem. 2012 287 42333 42343 3U9A Human Thrombin In Complex With MI330 2011-10-18 2012-10-24 Biela, A.,Sielaff, F.,Heine, A.,Steinmetzer, T.,Klebe, G. Thrombin Inhibition To be Published 0 0 0 0 4B5P 23071318 Crystal structure of human alpha tubulin acetyltransferase catalytic domain Q58A variant 2012-08-07 2012-10-24 Taschner, M.,Vetter, M.,Lorentzen, E. Atomic Resolution Structure of Human Alpha-Tubulin Acetyltransferase Bound to Acetyl-Coa. Proc.Natl.Acad.Sci.USA 2012 109 19649 0 4G2F 24900387 Human EphA3 kinase domain in complex with compound 7 2012-07-12 2012-10-24 Zhao, H.,Dong, J.,Lafleur, K.,Nevado, C.,Caflisch, A. Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS MED.CHEM.LETT. 2012 3 834 838 4AJA 22891681 3D structure of E. coli Isocitrate Dehydrogenase in complex with Isocitrate, calcium(II) and thioNADP 2012-02-16 2012-10-31 Goncalves, S.,Miller, S.P.,Carrondo, M.A.,Dean, A.M.,Matias, P.M. Induced Fit and the Catalytic Mechanism of Isocitrate Dehydrogenase. Biochemistry 2012 51 7098 0 4AJB 22891681 3D structure of E. coli Isocitrate Dehydrogenase K100M mutant in complex with Isocitrate, magnesium(II) and thioNADP 2012-02-16 2012-10-31 Goncalves, S.,Miller, S.P.,Carrondo, M.A.,Dean, A.M.,Matias, P.M. Induced Fit and the Catalytic Mechanism of Isocitrate Dehydrogenase. Biochemistry 2012 51 7098 0 4BDZ 23075516 PFV intasome with inhibitor XZ-90 2012-10-08 2012-10-31 Metifiot, M.,Maddali, K.,Johnson, B.C.,Hare, S.,Smith, S.J.,Zhao, X.Z.,Marchand, C.,Burke, T.R.,Hughes, S.H.,Cherepanov, P.,Pommier, Y. Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase. Acs Chem.Biol. 2013 8 209 0 4BE0 23075516 PFV intasome with inhibitor XZ-115 2012-10-08 2012-10-31 Metifiot, M.,Maddali, K.,Johnson, B.C.,Hare, S.,Smith, S.J.,Zhao, X.Z.,Marchand, C.,Burke, T.R.,Hughes, S.H.,Cherepanov, P.,Pommier, Y. Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase. Acs Chem.Biol. 2013 8 209 0 4BC9 23112191 MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: WILD-TYPE, ADDUCT WITH CYANOETHYL 2012-10-01 2012-11-07 Nenci, S.,Piano, V.,Rosati, S.,Aliverti, A.,Pandini, V.,Fraaije, M.W.,Heck, A.J.R.,Edmondson, D.E.,Mattevi, A. Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis. Proc.Natl.Acad.Sci.USA 2012 109 18791 0 4BCA 23112191 MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: Tyr578Phe mutant 2012-10-01 2012-11-07 Nenci, S.,Piano, V.,Rosati, S.,Aliverti, A.,Pandini, V.,Fraaije, M.W.,Heck, A.J.R.,Edmondson, D.E.,Mattevi, A. Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis. Proc.Natl.Acad.Sci.USA 2012 109 18791 0 4H4A 23086923 Crystal structure of the C-terminal domain of Drosophila melanogaster Zucchini 2012-09-17 2012-11-07 Voigt, F.,Reuter, M.,Kasaruho, A.,Schulz, E.C.,Pillai, R.S.,Barabas, O. Crystal structure of the primary piRNA biogenesis factor Zucchini reveals similarity to the bacterial PLD endonuclease Nuc. Rna 2012 18 2128 2134 4EE6 23119011 Crystal Structure of the Novel Phenazine Prenyltransferase EpzP (methylated) 2012-03-28 2012-11-14 Zocher, G.,Saleh, O.,Heim, J.B.,Herbst, D.A.,Heide, L.,Stehle, T. Structure-based engineering increased the catalytic turnover rate of a novel phenazine prenyltransferase. Plos One 2012 7 0 0 4EE7 23119011 Crystal Structure of the Novel Phenazine Prenyltransferase EpzP in complex with S-thiolodiphosphate (methylated) 2012-03-28 2012-11-14 Zocher, G.,Saleh, O.,Heim, J.B.,Herbst, D.A.,Heide, L.,Stehle, T. Structure-based engineering increased the catalytic turnover rate of a novel phenazine prenyltransferase. Plos One 2012 7 0 0 4EE8 23119011 Crystal structure of the Novel Phenazine Prenyltransferase EpzP (wildtype) 2012-03-28 2012-11-14 Zocher, G.,Saleh, O.,Heim, J.B.,Herbst, D.A.,Heide, L.,Stehle, T. Structure-based engineering increased the catalytic turnover rate of a novel phenazine prenyltransferase. Plos One 2012 7 0 0 4B8A 22959269 Structure of yeast NOT1 MIF4G domain co-crystallized with CAF1 2012-08-26 2012-11-21 Basquin, J.,Roudko, V.V.,Rode, M.,Basquin, C.,Seraphin, B.,Conti, E. Architecture of the Nuclease Module of the Yeast Ccr4-not Complex: The not1-Caf1-Ccr4 Interaction. Mol.Cell 2012 48 207 0 4B8B 22959269 N-Terminal domain of the yeast Not1 2012-08-26 2012-11-21 Basquin, J.,Roudko, V.V.,Rode, M.,Basquin, C.,Seraphin, B.,Conti, E. Architecture of the Nuclease Module of the Yeast Ccr4-not Complex: The not1-Caf1-Ccr4 Interaction. Mol.Cell 2012 48 207 0 4EMQ 23151630 Crystal structure of a single mutant of Dronpa, the green-on-state PDM1-4 2012-04-12 2012-11-21 Nguyen Bich, N.,Moeyaert, B.,Van Hecke, K.,Dedecker, P.,Mizuno, H.,Hofkens, J.,Van Meervelt, L. Structural basis for the influence of a single mutation K145N on the oligomerization and photoswitching rate of Dronpa. Acta Crystallogr.,Sect.D 2012 68 1653 1659 4DLE Ternary Structure of the large Fragment of Taq DNA Polymerase: 4-Fluoroproline Variant 2012-02-06 2012-11-28 Holzberger, B.,Obeid, S.,Welte, W.,Diederichs, K.,Marx, A. Structural insights into the potential of 4-fluoroproline to modulate biophysical properties of protein Chem Sci 2012 3 2924 2931 4DLG Ternary Structure of the large Fragment of Taq DNA polymerase 2012-02-06 2012-11-28 Holzberger, B.,Obeid, S.,Welte, W.,Diederichs, K.,Marx, A. Structural insights into the potential of 4-fluoroproline to modulate biophysical properties of protein Chem Sci 2012 3 2924 2931 4GR4 23192349 Crystal structure of SlgN1deltaAsub 2012-08-24 2012-11-28 Herbst, D.A.,Boll, B.,Zocher, G.,Stehle, T.,Heide, L. Structural Basis of the Interaction of MbtH-like Proteins, Putative Regulators of Nonribosomal Peptide Biosynthesis, with Adenylating Enzymes. J.Biol.Chem. 2013 288 1991 2003 4GR5 23192349 Crystal structure of SlgN1deltaAsub in complex with AMPcPP 2012-08-24 2012-11-28 Herbst, D.A.,Boll, B.,Zocher, G.,Stehle, T.,Heide, L. Structural Basis of the Interaction of MbtH-like Proteins, Putative Regulators of Nonribosomal Peptide Biosynthesis, with Adenylating Enzymes. J.Biol.Chem. 2013 288 1991 2003 4EC6 23188825 Ntf2-like, potential transfer protein TraM from Gram-positive conjugative plasmid pIP501 2012-03-26 2012-12-05 Goessweiner-Mohr, N.,Grumet, L.,Arends, K.,Pavkov-Keller, T.,Gruber, C.C.,Gruber, K.,Birner-Gruenberger, R.,Kropec-Huebner, A.,Huebner, J.,Grohmann, E.,Keller, W. The 2.5 A Structure of the Enterococcus Conjugation Protein TraM resembles VirB8 Type IV Secretion Proteins. J.Biol.Chem. 2013 288 2018 2028 4F4P 22877633 SYK in COMPLEX WITH LIGAND LASW836 2012-05-11 2012-12-12 Castillo, M.,Forns, P.,Erra, M.,Mir, M.,Lopez, M.,Maldonado, M.,Orellana, A.,Carreno, C.,Ramis, I.,Miralpeix, M.,Vidal, B. Highly potent aminopyridines as Syk kinase inhibitors. Bioorg.Med.Chem.Lett. 2012 22 5419 5423 3V3D 23406416 Crystal Structure of an eYFP single mutant 2011-12-13 2012-12-26 De Meulenaere, E.,Nguyen Bich, N.,de Wergifosse, M.,Van Hecke, K.,Van Meervelt, L.,Vanderleyden, J.,Champagne, B.,Clays, K. Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument. J.Am.Chem.Soc. 2013 135 4061 4069 3ZEJ Thaumatin structure determined at room temperature by in-situ diffraction in ChipX 2012-12-05 2012-12-26 Pinker, F.,Brun, M.,Morin, P.,Deman, A.,Chateaux, J.,Olieric, V.,Stirnimann, C.,Lorber, B.,Terrier, N.,Ferrigno, R.,Sauter, C. Chipx: A Novel Microfluidic Chip for Counter- Diffusion Crystallization of Biomolecules and in Situ Crystal Analysis at Room Temperature To be Published 0 0 0 0 3ZEK Hen egg-white lysozyme structure determined at room temperature by in- situ diffraction in ChipX 2012-12-05 2012-12-26 Pinker, F.,Brun, M.,Morin, P.,Deman, A.,Chateaux, J.,Olieric, V.,Stirnimann, C.,Lorber, B.,Terrier, N.,Ferrigno, R.,Sauter, C. Chipx: A Novel Microfluidic Chip for Counter- Diffusion Crystallization of Biomolecules and in Situ Crystal Analysis at Room Temperature To be Published 0 0 0 0 3ZHA 22847422 Molecular basis for the action of the collagen-specific chaperone Hsp47 SERPINH1 and its structure-specific client recognition. 2012-12-20 2013-01-09 Widmer, C.,Gebauer, J.M.,Brunstein, E.,Rosenbaum, S.,Zaucke, F.,Drogemuller, C.,Leeb, T.,Baumann, U. Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition. Proc.Natl.Acad.Sci.USA 2012 109 13243 0 4F1J 23317521 Crystal structure of the MG2+ loaded VWA domain of plasmodium falciparum trap protein 2012-05-07 2013-01-30 Pihlajamaa, T.,Kajander, T.,Knuuti, J.,Horkka, K.,Sharma, A.,Permi, P. Structure of Plasmodium falciparum TRAP (thrombospondin-related anonymous protein) A domain highlights distinct features in apicomplexan von Willebrand factor A homologues. Biochem.J. 2013 450 469 476 4F1K 23317521 Crystal structure of the MG2+ free VWA domain of plasmodium falciparum trap protein 2012-05-07 2013-01-30 Pihlajamaa, T.,Kajander, T.,Knuuti, J.,Horkka, K.,Sharma, A.,Permi, P. Structure of Plasmodium falciparum TRAP (thrombospondin-related anonymous protein) A domain highlights distinct features in apicomplexan von Willebrand factor A homologues. Biochem.J. 2013 450 469 476 4ID7 23317569 ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol 2012-12-11 2013-01-30 Jin, M.,Wang, J.,Kleinberg, A.,Kadalbajoo, M.,Siu, K.W.,Cooke, A.,Bittner, M.A.,Yao, Y.,Thelemann, A.,Ji, Q.,Bhagwat, S.,Mulvihill, K.M.,Rechka, J.A.,Pachter, J.A.,Crew, A.P.,Epstein, D.,Mulvihill, M.J. Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors. Bioorg.Med.Chem.Lett. 2013 23 979 984 4IIJ 23358242 Crystal structure of tubulin-stathmin-TTL-apo complex 2012-12-20 2013-01-30 Prota, A.E.,Magiera, M.M.,Kuijpers, M.,Bargsten, K.,Frey, D.,Wieser, M.,Jaussi, R.,Hoogenraad, C.C.,Kammerer, R.A.,Janke, C.,Steinmetz, M.O. Structural basis of tubulin tyrosination by tubulin tyrosine ligase. J.Cell Biol. 2013 200 259 270 4INR 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU102 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INR 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU102 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INR 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU102 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INT 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU122 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INT 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU122 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INT 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU122 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INU 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU112 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INU 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU112 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 4INU 23320547 Yeast 20S proteasome in complex with the vinyl sulfone LU112 2013-01-06 2013-01-30 Geurink, P.P.,van der Linden, W.A.,Mirabella, A.C.,Gallastegui, N.,de Bruin, G.,Blom, A.E.,Voges, M.J.,Mock, E.D.,Florea, B.I.,van der Marel, G.A.,Driessen, C.,van der Stelt, M.,Groll, M.,Overkleeft, H.S.,Kisselev, A.F. Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites. J.Med.Chem. 2013 56 1262 1275 3ZKR 23364792 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with bromoform 2013-01-24 2013-02-06 Spurny, R.,Billen, B.,Howard, R.J.,Brams, M.,Debaveye, S.,Price, K.L.,Weston, D.A.,Strelkov, S.V.,Tytgat, J.,Bertrand, S.,Bertrand, D.,Lummis, S.C.R.,Ulens, C. Multisite Binding of a General Anesthetic to the Prokaryotic Pentameric Erwinia Chrysanthemi Ligand-Gated Ion Channel (Elic). J.Biol.Chem. 2013 288 8355 0 4H0E 23109551 Crystal Structure of mutant ORR3 in complex with NTD of AraR 2012-09-08 2013-02-06 Jain, D.,Nair, D.T. Spacing between core recognition motifs determines relative orientation of AraR monomers on bipartite operators. Nucleic Acids Res. 2013 41 639 647 4IVP Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with IN51/20 2013-01-23 2013-02-06 Pernot, L.,Novakovic, I.,Perozzo, R.,Raic-Malic, S.,Scapozza, L. New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published 0 0 0 0 4IVQ Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with IN43/5 2013-01-23 2013-02-06 Pernot, L.,Novakovic, I.,Perozzo, R.,Raic-Malic, S.,Scapozza, L. New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published 0 0 0 0 4IVR Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with IN52/10 2013-01-23 2013-02-06 Pernot, L.,Novakovic, I.,Perozzo, R.,Raic-Malic, S.,Scapozza, L. New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published 0 0 0 0 4DDH 23872845 Pantothenate synthetase in complex with 6-methoxy-1-benzofuran-3-yl acetic acid 2012-01-18 2013-02-13 Silvestre, H.L.,Blundell, T.L.,Abell, C.,Ciulli, A. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA 2013 110 12984 12989 4DDM 23872845 Pantothenate synthetase in complex with 2,1,3-benzothiadiazole-5-carboxylic acid 2012-01-18 2013-02-13 Silvestre, H.L.,Blundell, T.L.,Abell, C.,Ciulli, A. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA 2013 110 12984 12989 4GJS 23496309 Streptavidin-K121H 2012-08-10 2013-02-13 Zimbron, J.M.,Heinisch, T.,Schmid, M.,Hamels, D.,Nogueira, E.S.,Schirmer, T.,Ward, T.R. A dual anchoring strategy for the localization and activation of artificial metalloenzymes based on the biotin-streptavidin technology. J.Am.Chem.Soc. 2013 135 5384 5388 4GJV 23496309 Streptavidin-S112H 2012-08-10 2013-02-13 Zimbron, J.M.,Heinisch, T.,Schmid, M.,Hamels, D.,Nogueira, E.S.,Schirmer, T.,Ward, T.R. A dual anchoring strategy for the localization and activation of artificial metalloenzymes based on the biotin-streptavidin technology. J.Am.Chem.Soc. 2013 135 5384 5388 4IC7 23382384 Crystal structure of the ERK5 kinase domain in complex with an MKK5 binding fragment 2012-12-10 2013-02-13 Glatz, G.,Gogl, G.,Alexa, A.,Remenyi, A. Structural mechanism for the specific assembly and activation of the extracellular signal regulated kinase 5 (ERK5) module. J.Biol.Chem. 2013 288 8596 8609 4IC8 23382384 Crystal structure of the apo ERK5 kinase domain 2012-12-10 2013-02-13 Glatz, G.,Gogl, G.,Alexa, A.,Remenyi, A. Structural mechanism for the specific assembly and activation of the extracellular signal regulated kinase 5 (ERK5) module. J.Biol.Chem. 2013 288 8596 8609 2YPV 23396847 Crystal structure of the Meningococcal vaccine antigen factor H binding protein in complex with a bactericidal antibody 2012-11-01 2013-02-20 Malito, E.,Faleri, A.,Lo Surdo, P.,Veggi, D.,Maruggi, G.,Grassi, E.,Cartocci, E.,Bertoldi, I.,Genovese, A.,Santini, L.,Romagnoli, G.,Borgogni, E.,Brier, S.,Lo Passo, C.,Domina, M.,Castellino, F.,Felici, F.,Van Der Veen, S.,Johnson, S.,Lea, S.M.,Tang, C.M.,Pizza, M.,Savino, S.,Norais, N.,Rappuoli, R.,Bottomley, M.J.,Masignani, V. Defining a Protective Epitope on Factor H Binding Protein, a Key Meningococcal Virulence Factor and Vaccine Antigen. Proc.Natl.Acad.Sci.USA 2013 110 3304 0 4EUK 23132142 Crystal structure 2012-04-25 2013-02-20 Bauer, J.,Reiss, K.,Veerabagu, M.,Heunemann, M.,Harter, K.,Stehle, T. Structure-Function Analysis of Arabidopsis thaliana Histidine Kinase AHK5 Bound to Its Cognate Phosphotransfer Protein AHP1. Mol Plant 2013 6 959 970 4H3P 23519423 Crystal structure of human ERK2 complexed with a MAPK docking peptide 2012-09-14 2013-02-27 Gogl, G.,Toeroe, I.,Remenyi, A. Protein-peptide complex crystallization: a case study on the ERK2 mitogen-activated protein kinase Acta Crystallogr.,Sect.D 2013 69 486 489 4H3Q 23519423 Crystal structure of human ERK2 complexed with a MAPK docking peptide 2012-09-14 2013-02-27 Gogl, G.,Toeroe, I.,Remenyi, A. Protein-peptide complex crystallization: a case study on the ERK2 mitogen-activated protein kinase Acta Crystallogr.,Sect.D 2013 69 486 489 4DE5 23872845 Pantothenate synthetase in complex with fragment 6 2012-01-19 2013-03-06 Silvestre, H.L.,Blundell, T.L.,Abell, C.,Ciulli, A. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA 2013 110 12984 12989 4JBX Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with SK-78 2013-02-20 2013-03-06 Pernot, L.,Novakovic, I.,Perozzo, R.,Raic-Malic, S.,Scapozza, L. New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published 0 0 0 0 4JBY Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with F-SK78 2013-02-20 2013-03-06 Pernot, L.,Novakovic, I.,Perozzo, R.,Raic-Malic, S.,Scapozza, L. New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published 0 0 0 0 4EF6 23872845 Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 2012-03-29 2013-03-13 Silvestre, H.L.,Blundell, T.L.,Abell, C.,Ciulli, A. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA 2013 110 12984 12989 4HS5 23429177 Frataxin from Psychromonas ingrahamii as a model to study stability modulation within CyaY protein family 2012-10-29 2013-03-13 Roman, E.A.,Faraj, S.E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Frataxin from Psychromonas ingrahamii as a model to study stability modulation within the CyaY protein family Biochim.Biophys.Acta 2013 1834 1168 1180 4HS5 23429177 Frataxin from Psychromonas ingrahamii as a model to study stability modulation within CyaY protein family 2012-10-29 2013-03-13 Roman, E.A.,Faraj, S.E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Frataxin from Psychromonas ingrahamii as a model to study stability modulation within the CyaY protein family Biochim.Biophys.Acta 2013 1834 1168 1180 4I2W 23332754 Crystal structure of the myosin chaperone UNC-45 from C.elegans in complex with a Hsp70 peptide 2012-11-23 2013-03-13 Gazda, L.,Pokrzywa, W.,Hellerschmied, D.,Lowe, T.,Forne, I.,Mueller-Planitz, F.,Hoppe, T.,Clausen, T. The myosin chaperone UNC-45 is organized in tandem modules to support myofilament formation in C. elegans. Cell(Cambridge,Mass.) 2013 152 183 195 4HWW 23472952 Crystal structure of human Arginase-1 complexed with inhibitor 9 2012-11-09 2013-03-20 Van Zandt, M.C.,Whitehouse, D.L.,Golebiowski, A.,Ji, M.K.,Zhang, M.,Beckett, R.P.,Jagdmann, G.E.,Ryder, T.R.,Sheeler, R.,Andreoli, M.,Conway, B.,Mahboubi, K.,D'Angelo, G.,Mitschler, A.,Cousido-Siah, A.,Ruiz, F.X.,Howard, E.I.,Podjarny, A.D.,Schroeter, H. Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem. 2013 56 2568 2580 4HWW 23472952 Crystal structure of human Arginase-1 complexed with inhibitor 9 2012-11-09 2013-03-20 Van Zandt, M.C.,Whitehouse, D.L.,Golebiowski, A.,Ji, M.K.,Zhang, M.,Beckett, R.P.,Jagdmann, G.E.,Ryder, T.R.,Sheeler, R.,Andreoli, M.,Conway, B.,Mahboubi, K.,D'Angelo, G.,Mitschler, A.,Cousido-Siah, A.,Ruiz, F.X.,Howard, E.I.,Podjarny, A.D.,Schroeter, H. Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem. 2013 56 2568 2580 4HYF 23473363 Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific Tankyrase1/2 inhibitor 2012-11-13 2013-03-20 Voronkov, A.,Holsworth, D.D.,Waaler, J.,Wilson, S.R.,Ekblad, B.,Perdreau-Dahl, H.,Dinh, H.,Drewes, G.,Hopf, C.,Morth, J.P.,Krauss, S. Structural Basis and SAR for G007-LK, a Lead Stage 1,2,4-Triazole Based Specific Tankyrase 1/2 Inhibitor. J.Med.Chem. 2013 56 3012 3023 4HZE 23472952 Crystal structure of human Arginase-2 complexed with inhibitor 9 2012-11-15 2013-03-20 Van Zandt, M.C.,Whitehouse, D.L.,Golebiowski, A.,Ji, M.K.,Zhang, M.,Beckett, R.P.,Jagdmann, G.E.,Ryder, T.R.,Sheeler, R.,Andreoli, M.,Conway, B.,Mahboubi, K.,D'Angelo, G.,Mitschler, A.,Cousido-Siah, A.,Ruiz, F.X.,Howard, E.I.,Podjarny, A.D.,Schroeter, H. Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem. 2013 56 2568 2580 4HZE 23472952 Crystal structure of human Arginase-2 complexed with inhibitor 9 2012-11-15 2013-03-20 Van Zandt, M.C.,Whitehouse, D.L.,Golebiowski, A.,Ji, M.K.,Zhang, M.,Beckett, R.P.,Jagdmann, G.E.,Ryder, T.R.,Sheeler, R.,Andreoli, M.,Conway, B.,Mahboubi, K.,D'Angelo, G.,Mitschler, A.,Cousido-Siah, A.,Ruiz, F.X.,Howard, E.I.,Podjarny, A.D.,Schroeter, H. Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem. 2013 56 2568 2580 4IB5 23474121 Structure of human protein kinase CK2 catalytic subunit in complex with a CK2beta-competitive cyclic peptide 2012-12-08 2013-03-20 Raaf, J.,Guerra, B.,Neundorf, I.,Bopp, B.,Issinger, O.G.,Jose, J.,Pietsch, M.,Niefind, K. First structure of protein kinase CK2 catalytic subunit with an effective CK2 beta-competitive ligand Acs Chem.Biol. 2013 8 901 907 4DW6 22738293 Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis. 2012-02-24 2013-03-27 Flipo, M.,Willand, N.,Lecat-Guillet, N.,Hounsou, C.,Desroses, M.,Leroux, F.,Lens, Z.,Villeret, V.,Wohlkonig, A.,Wintjens, R.,Christophe, T.,Kyoung Jeon, H.,Locht, C.,Brodin, P.,Baulard, A.R.,Deprez, B. Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis. J.Med.Chem. 2012 55 6391 6402 4ELT 22766607 Snapshot of the large fragment of DNA polymerase I from Thermus Aquaticus processing modified pyrimidines 2012-04-11 2013-03-27 Obeid, S.,Busskamp, H.,Welte, W.,Diederichs, K.,Marx, A. Interactions of non-polar and ""Click-able"" nucleotides in the confines of a DNA polymerase active site. Chem.Commun.(Camb.) 2012 48 8320 8322 4HP9 23555008 Crystal structure of the N-terminal truncated PAS domain from the hERG potassium channel 2012-10-23 2013-03-27 Adaixo, R.,Harley, C.A.,Castro-Rodrigues, A.F.,Morais-Cabral, J.H. Structural properties of PAS domains from the KCNH potassium channels Plos One 2013 8 0 0 4IR1 23525461 Polymerase-DNA Complex 2013-01-14 2013-04-10 Sharma, A.,Kottur, J.,Narayanan, N.,Nair, D.T. A strategically located serine residue is critical for the mutator activity of DNA polymerase IV from Escherichia coli. Nucleic Acids Res. 2013 41 5104 5114 4IRD 23525461 Structure of Polymerase-DNA complex 2013-01-14 2013-04-10 Sharma, A.,Kottur, J.,Narayanan, N.,Nair, D.T. A strategically located serine residue is critical for the mutator activity of DNA polymerase IV from Escherichia coli. Nucleic Acids Res. 2013 41 5104 5114 4B9M 23685671 Structure of the high fidelity DNA polymerase I with an oxidative formamidopyrimidine-dA DNA lesion -thymine basepair in the post- insertion site. 2012-09-05 2013-04-17 Gehrke, T.H.,Lischke, U.,Gasteiger, K.L.,Schneider, S.,Arnold, S.,Muller, H.C.,Stephenson, D.S.,Zipse, H.,Carell, T. Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol. 2013 9 455 0 4B9N 23685671 Structure of the high fidelity DNA polymerase I correctly bypassing the oxidative formamidopyrimidine-dA DNA lesion. 2012-09-05 2013-04-17 Gehrke, T.H.,Lischke, U.,Gasteiger, K.L.,Schneider, S.,Arnold, S.,Muller, H.C.,Stephenson, D.S.,Zipse, H.,Carell, T. Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol. 2013 9 455 0 4IR9 23525461 Polymerase-DNA complex 2013-01-14 2013-04-17 Sharma, A.,Kottur, J.,Narayanan, N.,Nair, D.T. A strategically located serine residue is critical for the mutator activity of DNA polymerase IV from Escherichia coli. Nucleic Acids Res. 2013 41 5104 5114 4IRK 23525461 structure of Polymerase-DNA complex, dna 2013-01-14 2013-04-17 Sharma, A.,Kottur, J.,Narayanan, N.,Nair, D.T. A strategically located serine residue is critical for the mutator activity of DNA polymerase IV from Escherichia coli. Nucleic Acids Res. 2013 41 5104 5114 4J8U X-ray structure of NCP145 with chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II) 2013-02-15 2013-04-17 Meier, S.M.,Hanif, M.,Adhireksan, Z.,Pichler, V.,Novak, M.,Jirkovsky, E.,Jakupec, M.A.,Arion, V.B.,Davey, C.A.,Keppler, B.K.,Hartinger, C.G. Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents CHEM SCI 2013 4 1837 1846 4J8W X-ray structure of NCP145 with chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II) 2013-02-15 2013-04-17 Meier, S.M.,Hanif, M.,Adhireksan, Z.,Pichler, V.,Novak, M.,Jirkovsky, E.,Jakupec, M.A.,Arion, V.B.,Davey, C.A.,Keppler, B.K.,Hartinger, C.G. Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents CHEM SCI 2013 4 1837 1846 3ZH3 23571543 crystal structure of S. pneumoniae D39 native MurA1 2012-12-20 2013-04-24 Engel, H.,Gutierrez-Fernandez, J.,Fluckiger, C.,Martinez-Ripoll, M.,Muhlemann, K.,Hermoso, J.A.,Hilty, M.,Hathaway, L.J. Heteroresistance to Fosfomycin is Predominant in Streptococcus Pneumoniae and Depends on Mura1 Gene. Antimicrob.Agents Chemother. 2013 57 2801 0 3ZH4 23571543 crystal structure of S. pneumoniae Hungary 19A MurA1 in complex with citrate 2012-12-20 2013-04-24 Engel, H.,Gutierrez-Fernandez, J.,Fluckiger, C.,Martinez-Ripoll, M.,Muhlemann, K.,Hermoso, J.A.,Hilty, M.,Hathaway, L.J. Heteroresistance to Fosfomycin is Predominant in Streptococcus Pneumoniae and Depends on Mura1 Gene. Antimicrob.Agents Chemother. 2013 57 2801 0 4FHB 23911607 Enhancing DHFR catalysis by binding of an allosteric regulator nanobody (Nb179) 2012-06-06 2013-04-24 Oyen, D.,Wechselberger, R.,Srinivasan, V.,Steyaert, J.,Barlow, J.N. Mechanistic analysis of allosteric and non-allosteric effects arising from nanobody binding to two epitopes of the dihyrofolate reductase of Escherichia coli. Biochim.Biophys.Acta 2013 1834 2147 2157 4I68 23625962 Crystal structure of the R444A / R449A double mutant of the HERA RNA helicase RRM domain 2012-11-29 2013-04-24 Steimer, L.,Wurm, J.P.,Linden, M.H.,Rudolph, M.G.,Wohnert, J.,Klostermeier, D. Recognition of two distinct elements in the RNA substrate by the RNA-binding domain of the T. thermophilus DEAD box helicase Hera. Nucleic Acids Res. 2013 41 6259 6272 4I69 23625962 Crystal structure of the K463A mutant of the RRM domain of RNA helicase HERA from T. thermophilus 2012-11-29 2013-04-24 Steimer, L.,Wurm, J.P.,Linden, M.H.,Rudolph, M.G.,Wohnert, J.,Klostermeier, D. Recognition of two distinct elements in the RNA substrate by the RNA-binding domain of the T. thermophilus DEAD box helicase Hera. Nucleic Acids Res. 2013 41 6259 6272 4BE8 23644597 NEDD4 HECT A889F structure 2013-03-06 2013-05-01 Maspero, E.,Valentini, E.,Mari, S.,Cecatiello, V.,Soffientini, P.,Pasqualato, S.,Polo, S. Structure of a Ubiquitin-Loaded Hect Ligase Reveals the Molecular Basis for Catalytic Priming Nat.Struct.Mol.Biol. 2013 20 696 0 4HGG 23589805 Crystal structure of P450 BM3 5F5R heme domain variant complexed with styrene 2012-10-08 2013-05-01 Shehzad, A.,Panneerselvam, S.,Linow, M.,Bocola, M.,Roccatano, D.,Mueller-Dieckmann, J.,Wilmanns, M.,Schwaneberg, U. P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation. Chem.Commun.(Camb.) 2013 49 4694 4696 4J8V X-ray structure of NCP145 with bound chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)ruthenium(II) 2013-02-15 2013-05-08 Meier, S.M.,Hanif, M.,Adhireksan, Z.,Pichler, V.,Novak, M.,Jirkovsky, E.,Jakupec, M.A.,Arion, V.B.,Davey, C.A.,Keppler, B.K.,Hartinger, C.G. Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents CHEM SCI 2013 4 1837 1846 4J8X X-ray structure of NCP145 with bound chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)ruthenium(II) 2013-02-15 2013-05-08 Meier, S.M.,Hanif, M.,Adhireksan, Z.,Pichler, V.,Novak, M.,Jirkovsky, E.,Jakupec, M.A.,Arion, V.B.,Davey, C.A.,Keppler, B.K.,Hartinger, C.G. Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents CHEM SCI 2013 4 1837 1846 4JIP 23606302 Crystal structure of glycerol trinitrate reductase NerA from Agrobacterium radiobacter in complex with 4-hydroxybenzaldehyde 2013-03-06 2013-05-08 Oberdorfer, G.,Binter, A.,Wallner, S.,Durchschein, K.,Hall, M.,Faber, K.,Macheroux, P.,Gruber, K. The Structure of Glycerol Trinitrate Reductase NerA from Agrobacterium radiobacter Reveals the Molecular Reason for Nitro- and Ene-Reductase Activity in OYE Homologues. Chembiochem 2013 14 836 845 4JIQ 23606302 Crystal structure of glycerol trinitrate reductase NerA from Agrobacterium radiobacter in complex with 1-nitro-2-phenylpropene 2013-03-06 2013-05-08 Oberdorfer, G.,Binter, A.,Wallner, S.,Durchschein, K.,Hall, M.,Faber, K.,Macheroux, P.,Gruber, K. The Structure of Glycerol Trinitrate Reductase NerA from Agrobacterium radiobacter Reveals the Molecular Reason for Nitro- and Ene-Reductase Activity in OYE Homologues. Chembiochem 2013 14 836 845 4GLY 23560397 Human urokinase-type plasminogen activator uPA in complex with the two-disulfide bridge peptide UK504 2012-08-15 2013-05-15 Chen, S.,Rentero Rebollo, I.,Buth, S.A.,Morales-Sanfrutos, J.,Touati, J.,Leiman, P.G.,Heinis, C. Bicyclic Peptide Ligands Pulled out of Cysteine-Rich Peptide Libraries. J.Am.Chem.Soc. 2013 135 6562 6569 4B47 23695237 Bacterial translation initiation factor IF2 (1-363), complex with GDP at pH6.5 2012-07-27 2013-05-29 Simonetti, A.,Marzi, S.,Fabbretti, A.,Hazemann, I.,Jenner, L.,Urzhumtsev, A.,Gualerzi, C.O.,Klaholz, B.P. Structure of the Protein Core of Translation Initiation Factor 2 in Apo, GTP-Bound and Gdp-Bound Forms Acta Crystallogr.,Sect.D 2013 69 925 0 4B48 23695237 Bacterial translation initiation factor IF2 (1-363), complex with GTP 2012-07-27 2013-05-29 Simonetti, A.,Marzi, S.,Fabbretti, A.,Hazemann, I.,Jenner, L.,Urzhumtsev, A.,Gualerzi, C.O.,Klaholz, B.P. Structure of the Protein Core of Translation Initiation Factor 2 in Apo, GTP-Bound and Gdp-Bound Forms Acta Crystallogr.,Sect.D 2013 69 925 0 4HU9 23712956 E. coli thioredoxin variant with (4S)-FluoroPro76 as single proline residue 2012-11-02 2013-05-29 Rubini, M.,Scharer, M.A.,Capitani, G.,Glockshuber, R. (4R)- and (4S)-Fluoroproline in the Conserved cis-Prolyl Peptide Bond of the Thioredoxin Fold: Tertiary Structure Context Dictates Ring Puckering. Chembiochem 2013 14 1053 1057 4HUA 23712956 E. coli thioredoxin variant with (4R)-FluoroPro76 as single proline residue 2012-11-02 2013-05-29 Rubini, M.,Scharer, M.A.,Capitani, G.,Glockshuber, R. (4R)- and (4S)-Fluoroproline in the Conserved cis-Prolyl Peptide Bond of the Thioredoxin Fold: Tertiary Structure Context Dictates Ring Puckering. Chembiochem 2013 14 1053 1057 3ZE6 3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the as-isolated oxidized state at 1.50 Angstroms 2012-12-03 2013-06-12 Marques, M.C.,Coelho, R.,Pereira, I.A.C.,Matias, P.M. Redox State-Dependent Changes in the Crystal Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough Int.J.Hydrogen Energy 2013 0 0 0 3ZE7 3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the reduced state at 1.95 Angstroms 2012-12-03 2013-06-12 Marques, M.C.,Coelho, R.,Pereira, I.A.C.,Matias, P.M. Redox State-Dependent Changes in the Crystal Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough Int.J.Hydrogen Energy 2013 38 8664 0 3ZE8 3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the reduced state at 1.95 Angstroms 2012-12-03 2013-06-12 Marques, M.C.,Coelho, R.,Pereira, I.A.C.,Matias, P.M. Redox State-Dependent Changes in the Crystal Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough Int.J.Hydrogen Energy 2013 38 8664 0 3ZC7 23738009 VbhT Fic protein from Bartonella schoenbuchensis in complex with VbhA antitoxin and ATP 2012-11-19 2013-06-19 Goepfert, A.,Stanger, F.V.,Dehio, C.,Schirmer, T. Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold. Plos One 2013 8 64901 0 3ZCB 23738009 VbhT Fic protein from Bartonella schoenbuchensis in complex with VbhA antitoxin mutant E24G and ATP 2012-11-19 2013-06-19 Goepfert, A.,Stanger, F.V.,Dehio, C.,Schirmer, T. Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold. Plos One 2013 8 64901 0 3ZCN 23738009 Fic protein from SHEWANELLA ONEIDENSIS in complex with ATP 2012-11-21 2013-06-19 Goepfert, A.,Stanger, F.V.,Dehio, C.,Schirmer, T. Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold. Plos One 2013 8 64901 0 3ZEC 23738009 Fic protein from SHEWANELLA ONEIDENSIS (E73G mutant) in complex with AMPPNP 2012-12-04 2013-06-19 Goepfert, A.,Stanger, F.V.,Dehio, C.,Schirmer, T. Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold. Plos One 2013 8 64901 0 3ZLM 23738009 Fic protein from Neisseria meningitidis mutant E186G in complex with AMPPNP 2013-02-01 2013-06-19 Goepfert, A.,Stanger, F.V.,Dehio, C.,Schirmer, T. Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold. Plos One 2013 8 64901 0 4BJS 23746845 Crystal structure of the Rif1 C-terminal domain (Rif1-CTD) from Saccharomyces cerevisiae 2013-04-19 2013-06-19 Shi, T.,Bunker, R.D.,Mattarocci, S.,Ribeyre, C.,Faty, M.,Gut, H.,Scrima, A.,Rass, U.,Rubin, S.M.,Shore, D.,Thoma, N.H. Rif1 and Rif2 Shape Telomere Funcation and Architecture Through Multivalent RAP1 Interactions Cell(Cambridge,Mass.) 2013 153 1340 0 4DMO 23770703 Crystal structure of the (BACCR)NAT3 arylamine N-acetyltransferase from Bacillus cereus reveals a unique Cys-His-Glu catalytic triad 2012-02-08 2013-06-26 Kubiak, X.,Li de la Sierra-Gallay, I.,Chaffotte, A.F.,Pluvinage, B.,Weber, P.,Haouz, A.,Dupret, J.M.,Rodrigues-Lima, F. Structural and Biochemical Characterization of an Active Arylamine N-Acetyltransferase Possessing a Non-canonical Cys-His-Glu Catalytic Triad. J.Biol.Chem. 2013 288 22493 22505 4FQE 24914987 KdgM porin 2012-06-25 2013-06-26 Hutter, C.A.,Lehner, R.,Wirth, C.h.,Condemine, G.,Peneff, C.,Schirmer, T. Structure of the oligogalacturonate-specific KdgM porin. Acta Crystallogr.,Sect.D 2014 70 1770 1778 4H54 23769666 Crystal structure of the diguanylate cyclase DgcZ 2012-09-18 2013-07-03 Zahringer, F.,Lacanna, E.,Jenal, U.,Schirmer, T.,Boehm, A. Structure and signaling mechanism of a zinc-sensory diguanylate cyclase. Structure 2013 21 1149 1157 4JTZ 23773186 Crystal structure of hcv ns5b polymerase in complex with compound 4 2013-03-24 2013-07-03 Hucke, O.,Coulombe, R.,Bonneau, P.,Bertrand-Laperle, M.,Brochu, C.,Gillard, J.,Joly, M.A.,Landry, S.,Lepage, O.,Llinas-Brunet, M.,Pesant, M.,Poirier, M.,Poirier, M.,McKercher, G.,Marquis, M.,Kukolj, G.,Beaulieu, P.L.,Stammers, T.A. Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem. 2014 57 1932 1943 4BMG 23824290 Crystal structure of hexameric HBc149 Y132A 2013-05-08 2013-07-10 Alexander, C.G.,Juergens, M.C.,Shepherd, D.A.,Freund, S.,Ashcroft, A.E.,Ferguson, N. Thermodynamic Origins of Protein Folding, Allostery and Capsid Formation in the Human Hepatitis B Virus Core Protein Proc.Natl.Acad.Sci.USA 2013 110 0 0 4JHJ 23804756 Crystal structure of Danio rerio Slip1 in complex with Dbp5 2013-03-05 2013-07-10 von Moeller, H.,Lerner, R.,Ricciardi, A.,Basquin, C.,Marzluff, W.F.,Conti, E. Structural and biochemical studies of SLIP1-SLBP identify DBP5 and eIF3g as SLIP1-binding proteins. Nucleic Acids Res. 2013 41 7960 7971 4G5F 23872845 Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID 2012-07-17 2013-07-17 Silvestre, H.L.,Blundell, T.L.,Abell, C.,Ciulli, A. Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA 2013 110 12984 12989 4J9J 23806364 Structure of designed HisF 2013-02-16 2013-07-17 Sperl, J.M.,Rohweder, B.,Rajendran, C.,Sterner, R. Establishing catalytic activity on an artificial ( beta alpha )8-barrel protein designed from identical half-barrels. Febs Lett. 2013 587 2798 2805 4JK5 23828687 Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Ser) 2013-03-09 2013-07-17 Chen, S.,Gfeller, D.,Buth, S.A.,Michielin, O.,Leiman, P.G.,Heinis, C. Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids. Chembiochem 2013 14 1316 1322 4JK6 23828687 Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba) 2013-03-09 2013-07-17 Chen, S.,Gfeller, D.,Buth, S.A.,Michielin, O.,Leiman, P.G.,Heinis, C. Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids. Chembiochem 2013 14 1316 1322 4J7W 23868333 E3_5 DARPin L86A mutant 2013-02-14 2013-08-14 Seeger, M.A.,Zbinden, R.,Flutsch, A.,Gutte, P.G.,Engeler, S.,Roschitzki-Voser, H.,Grutter, M.G. Design, construction, and characterization of a second-generation DARPin library with reduced hydrophobicity. Protein Sci. 2013 22 1239 1257 4J8Y 23868333 E3_5 DARPin D77S mutant 2013-02-15 2013-08-14 Seeger, M.A.,Zbinden, R.,Flutsch, A.,Gutte, P.G.,Engeler, S.,Roschitzki-Voser, H.,Grutter, M.G. Design, construction, and characterization of a second-generation DARPin library with reduced hydrophobicity. Protein Sci. 2013 22 1239 1257 4JCD 23760462 S268Y Variant of JC Polyomavirus Major Capsid Protein VP1 2013-02-21 2013-08-14 Maginnis, M.S.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Derdowski, A.,Stehle, T.,Atwood, W.J. Progressive multifocal leukoencephalopathy-associated mutations in the JC polyomavirus capsid disrupt lactoseries tetrasaccharide c binding. MBio 2013 4 0 0 4JCE 23760462 L54F Variant of JC Polyomavirus Major Capsid Protein VP1 2013-02-21 2013-08-14 Maginnis, M.S.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Derdowski, A.,Stehle, T.,Atwood, W.J. Progressive multifocal leukoencephalopathy-associated mutations in the JC polyomavirus capsid disrupt lactoseries tetrasaccharide c binding. MBio 2013 4 0 0 4JCF 23760462 S268F Variant of JC Polyomavirus Major Capsid Protein VP1 in Complex with LSTc 2013-02-21 2013-08-14 Maginnis, M.S.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Derdowski, A.,Stehle, T.,Atwood, W.J. Progressive multifocal leukoencephalopathy-associated mutations in the JC polyomavirus capsid disrupt lactoseries tetrasaccharide c binding. MBio 2013 4 0 0 4LKC 24252255 An Antibody Against the C-terminal Domain of PCSK9 lowers LDL Cholesterol Levels in vivo 2013-07-07 2013-08-14 Schiele, F.,Park, J.,Redemann, N.,Luippold, G.,Nar, H. An Antibody against the C-Terminal Domain of PCSK9 Lowers LDL Cholesterol Levels In Vivo. J.Mol.Biol. 2014 426 843 852 3VWB 23985969 Crystal structure of VirB core domain (Se-Met derivative) complexed with the cis-acting site (5-BRU modifications) upstream icsb promoter 2012-08-21 2013-08-21 Gao, X.P.,Zou, T.T.,Mu, Z.X.,Qin, B.,Yang, J.,Waltersperger, S.,Wang, M.T.,Cui, S.,Jin, Q. Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virulence genes Nucleic Acids Res. 2013 41 10529 10541 4B5E Crystal Structure of an amyloid-beta binding single chain antibody PS2-8 2012-08-03 2013-08-21 Beringer, D.X.,Dorresteijn, B.,Rutten, L.,Wienk, H.,El Khattabi, M.,Kroon-Batenburg, L.M.J.,Verrips, C.T. Amyloid-Beta Binding Single Chain Antibody Ps2-8 To be Published 0 0 0 0 4C0R 23701283 Molecular and structural basis of glutathione import in Gram-positive bacteria via GshT and the cystine ABC importer TcyBC of Streptococcus mutans. 2013-08-07 2013-08-21 Vergauwen, B.,Verstraete, K.,Senadheera, D.B.,Dansercoer, A.,Cvitkovitch, D.G.,Guedon, E.,Savvides, S.N. Molecular and Structural Basis of Glutathione Import in Gram-Positive Bacteria Via Gsht and the Cystine Abc Importer Tcybc of Streptococcus Mutans. Mol.Microbiol. 2013 89 288 0 4GJU 23963698 5-Methylcytosine modified DNA oligomer 2012-08-10 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GJU 23963698 5-Methylcytosine modified DNA oligomer 2012-08-10 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLC 23963698 DNA dodecamer containing 5-hydroxymethyl-cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLC 23963698 DNA dodecamer containing 5-hydroxymethyl-cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLG 23963698 DNA dodecamer containing 5-methyl cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLG 23963698 DNA dodecamer containing 5-methyl cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLH 23963698 DNA dodecamer containing 5-hydroxymethyl cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4GLH 23963698 DNA dodecamer containing 5-hydroxymethyl cytosine 2012-08-14 2013-08-28 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4JFK 23647266 Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one 2013-02-28 2013-08-28 Wang, Y.,Kirschner, A.,Fabian, A.K.,Gopalakrishnan, R.,Kress, C.,Hoogeland, B.,Koch, U.,Kozany, C.,Bracher, A.,Hausch, F. Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control. J.Med.Chem. 2013 56 3922 3935 4JFL 23647266 Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one 2013-02-28 2013-08-28 Wang, Y.,Kirschner, A.,Fabian, A.K.,Gopalakrishnan, R.,Kress, C.,Hoogeland, B.,Koch, U.,Kozany, C.,Bracher, A.,Hausch, F. Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control. J.Med.Chem. 2013 56 3922 3935 4LXM 23981898 Crystal Structure of Human Beta Secretase in Complex with compound 12a 2013-07-30 2013-08-28 Rueeger, H.,Lueoend, R.,Machauer, R.,Veenstra, S.J.,Jacobson, L.H.,Staufenbiel, M.,Desrayaud, S.,Rondeau, J.M.,Mobitz, H.,Neumann, U. Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett. 2013 23 5300 5306 3W2A 23985969 Crystal structure of VirB core domain complexed with the cis-acting site upstream icsp promoter 2012-11-27 2013-09-04 Gao, X.P.,Zou, T.T.,Mu, Z.X.,Qin, B.,Yang, J.,Waltersperger, S.,Wang, M.T.,Cui, S.,Jin, Q. Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virulence genes Nucleic Acids Res. 2013 41 10529 10541 4HLI 23963698 DNA dodecamer containing 5-hydroxymethyl-cytosine 2012-10-17 2013-09-04 Renciuk, D.,Blacque, O.,Vorlickova, M.,Spingler, B. Crystal structures of B-DNA dodecamer containing the epigenetic modifications 5-hydroxymethylcytosine or 5-methylcytosine. Nucleic Acids Res. 2013 41 9891 9900 4JIY 24039102 RNA three-way junction stabilized by a supramolecular di-iron(II) cylinder drug 2013-03-07 2013-09-04 Phongtongpasuk, S.,Paulus, S.,Schnabl, J.,Sigel, R.K.,Spingler, B.,Hannon, M.J.,Freisinger, E. Binding of a designed anti-cancer drug to the central cavity of an RNA three-way junction. Angew.Chem.Int.Ed.Engl. 2013 52 11513 11516 4JIY 24039102 RNA three-way junction stabilized by a supramolecular di-iron(II) cylinder drug 2013-03-07 2013-09-04 Phongtongpasuk, S.,Paulus, S.,Schnabl, J.,Sigel, R.K.,Spingler, B.,Hannon, M.J.,Freisinger, E. Binding of a designed anti-cancer drug to the central cavity of an RNA three-way junction. Angew.Chem.Int.Ed.Engl. 2013 52 11513 11516 4JIY 24039102 RNA three-way junction stabilized by a supramolecular di-iron(II) cylinder drug 2013-03-07 2013-09-04 Phongtongpasuk, S.,Paulus, S.,Schnabl, J.,Sigel, R.K.,Spingler, B.,Hannon, M.J.,Freisinger, E. Binding of a designed anti-cancer drug to the central cavity of an RNA three-way junction. Angew.Chem.Int.Ed.Engl. 2013 52 11513 11516 4JIY 24039102 RNA three-way junction stabilized by a supramolecular di-iron(II) cylinder drug 2013-03-07 2013-09-04 Phongtongpasuk, S.,Paulus, S.,Schnabl, J.,Sigel, R.K.,Spingler, B.,Hannon, M.J.,Freisinger, E. Binding of a designed anti-cancer drug to the central cavity of an RNA three-way junction. Angew.Chem.Int.Ed.Engl. 2013 52 11513 11516 4GV8 24311572 DUTPase from phage phi11 of S.aureus: visualization of the species-specific insert 2012-08-30 2013-09-11 Leveles, I.,Nemeth, V.,Szabo, J.E.,Harmat, V.,Nyiri, K.,Bendes, A.A.,Papp-Kadar, V.,Zagyva, I.,Rona, G.,Ozohanics, O.,Vekey, K.,Toth, J.,Vertessy, B.G. Structure and enzymatic mechanism of a moonlighting dUTPase Acta Crystallogr.,Sect.D 2013 69 2298 2308 4K8A 23973211 Fragment-based discovery of Focal Adhesion Kinase Inhibitors 2013-04-18 2013-09-11 Gradler, U.,Bomke, J.,Musil, D.,Dresing, V.,Lehmann, M.,Holzemann, G.,Greiner, H.,Esdar, C.,Krier, M.,Heinrich, T. Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett. 2013 23 5401 5409 4K9Y 23973211 FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea 2013-04-21 2013-09-11 Gradler, U.,Bomke, J.,Musil, D.,Dresing, V.,Lehmann, M.,Holzemann, G.,Greiner, H.,Esdar, C.,Krier, M.,Heinrich, T. Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett. 2013 23 5401 5409 4KAB 23973211 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole 2013-04-22 2013-09-11 Gradler, U.,Bomke, J.,Musil, D.,Dresing, V.,Lehmann, M.,Holzemann, G.,Greiner, H.,Esdar, C.,Krier, M.,Heinrich, T. Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett. 2013 23 5401 5409 4KAO 23973211 FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea 2013-04-22 2013-09-11 Gradler, U.,Bomke, J.,Musil, D.,Dresing, V.,Lehmann, M.,Holzemann, G.,Greiner, H.,Esdar, C.,Krier, M.,Heinrich, T. Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett. 2013 23 5401 5409 4B44 Bacterial translation initiation factor IF2 (1-363), complex with GDP at pH8.0 2012-07-27 2013-09-18 Simonetti, A.,Marzi, S.,Fabbretti, A.,Myasnikov, A.G.,Hazemann, I.,Jenner, L.,Urzhumtsev, A.,Gualerzi, C.O.,Klaholz, B.P. Molecular Basis of GTP Hydrolysis by Bacterial Translation Initiation Factor If2 To be Published 0 0 0 0 4KC5 24048471 Crystal structure of the C-terminal part of RhiE from Burkholderia rhizoxinica 2013-04-24 2013-09-18 Bretschneider, T.,Heim, J.B.,Heine, D.,Winkler, R.,Busch, B.,Kusebauch, B.,Stehle, T.,Zocher, G.,Hertweck, C. Vinylogous chain branching catalysed by a dedicated polyketide synthase module. Nature 2013 502 124 128 4KE8 24014019 Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with monopalmitoyl glycerol analogue 2013-04-25 2013-09-18 Rengachari, S.,Aschauer, P.,Schittmayer, M.,Mayer, N.,Gruber, K.,Breinbauer, R.,Birner-Gruenberger, R.,Dreveny, I.,Oberer, M. Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem. 2013 288 31093 31104 4KEA 24014019 Crystal structure of D196N mutant of Monoglyceride lipase from Bacillus sp. H257 in space group P212121 2013-04-25 2013-09-18 Rengachari, S.,Aschauer, P.,Schittmayer, M.,Mayer, N.,Gruber, K.,Breinbauer, R.,Birner-Gruenberger, R.,Dreveny, I.,Oberer, M. Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase. J.Biol.Chem. 2013 288 31093 31104 4BZA 24056943 Crystal structure of TamA POTRA domains 1-3 from E. coli 2013-07-24 2013-09-25 Gruss, F.,Zaehringer, F.,Jakob, R.P.,Burmann, B.M.,Hiller, S.,Maier, T. The Structural Basis of Autotransporter Translocation by Tama Nat.Struct.Mol.Biol. 2013 20 1318 0 4C00 24056943 Crystal structure of TamA from E. coli 2013-07-30 2013-09-25 Gruss, F.,Zaehringer, F.,Jakob, R.P.,Burmann, B.M.,Hiller, S.,Maier, T. The Structural Basis of Autotransporter Translocation by Tama Nat.Struct.Mol.Biol. 2013 20 1318 0 4FX7 Structure of Sym2 D9V+D55V+D130V+D176V 2012-07-02 2013-10-02 Sterner, R.,Sperl, J.M.,Rajendran, C. Structure of Sym2 D9V+D55V+D130V+D176V To be Published 0 0 0 0 4JP6 24100320 High resolution structure of a papaya barwin-like protein 2013-03-19 2013-10-02 Huet, J.,Teinkela Mbosso, E.J.,Soror, S.,Meyer, F.,Looze, Y.,Wintjens, R.,Wohlkonig, A. High-resolution structure of a papaya plant-defence barwin-like protein solved by in-house sulfur-SAD phasing. Acta Crystallogr.,Sect.D 2013 69 2017 2026 4JP7 24100320 High resolution structure of a papaya barwin-like protein (crystal form 2) 2013-03-19 2013-10-02 Huet, J.,Teinkela Mbosso, E.J.,Soror, S.,Meyer, F.,Looze, Y.,Wintjens, R.,Wohlkonig, A. High-resolution structure of a papaya plant-defence barwin-like protein solved by in-house sulfur-SAD phasing. Acta Crystallogr.,Sect.D 2013 69 2017 2026 4M76 24065820 Integrin I domain of complement receptor 3 in complex with C3d 2013-08-12 2013-10-02 Bajic, G.,Yatime, L.,Sim, R.B.,Vorup-Jensen, T.,Andersen, G.R. Structural insight on the recognition of surface-bound opsonins by the integrin I domain of complement receptor 3. Proc.Natl.Acad.Sci.USA 2013 110 16426 16431 4BY6 24121231 Yeast Not1-Not2-Not5 complex 2013-07-18 2013-10-16 Bhaskar, V.,Roudko, V.,Basquin, J.,Sharma, K.,Urlaub, H.,Seraphin, B.,Conti, E. Structure and RNA-Binding Properties of the not1-not2-not5 Module of the Yeast Ccr4-not Complex Nat.Struct.Mol.Biol. 2013 20 1281 0 4HRM 24095059 Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2 2012-10-28 2013-10-16 Jost, C.,Schilling, J.,Tamaskovic, R.,Schwill, M.,Honegger, A.,Plueckthun, A. Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2. Structure 2013 21 1 13 4GUZ 25372695 Structure of the arylamine N-acetyltransferase from Mycobacterium abscessus 2012-08-30 2013-10-23 Cocaign, A.,Kubiak, X.,Xu, X.,Garnier, G.,Li de la Sierra-Gallay, I.,Chi-Bui, L.,Dairou, J.,Busi, F.,Abuhammad, A.,Haouz, A.,Dupret, J.M.,Herrmann, J.L.,Rodrigues-Lima, F. Structural and functional characterization of an arylamine N-acetyltransferase from the pathogen Mycobacterium abscessus: differences from other mycobacterial isoforms and implications for selective inhibition. Acta Crystallogr.,Sect.D 2014 70 3066 3079 3ZP9 Human Carbonic Anhydrase II as a Scaffold for an Artificial Transfer Hydrogenase 2013-02-27 2013-10-30 Monnard, F.W.,Nogueira, E.S.,Heinisch, T.,Schirmer, T.,Ward, T.R. Human Carbonic Anhydrase II as Host Protein for the Creation of Artificial Metalloenzymes: The Asymmetric Transfer Hydrogenation of Imines Chem.Sci. 2013 4 3269 0 4BS7 Hen egg-white lysozyme structure determined at room temperature by in- situ diffraction and SAD phasing in ChipX 2013-06-07 2013-10-30 Pinker, F.,Brun, M.,Morin, P.,Deman, A.-L.,Chateau, J.-F.,Olieric, V.,Stirnimann, C.,Lorber, B.,Terrier, N.,Ferrigno, R.,Sauter, C. Chipx: A Novel Microfluidic Chip for Counter- Diffusion Crystallization of Biomolecules and in Situ Crystal Analysis at Room Temperature Cryst.Growth Des. 2013 13 3333 0 4I09 24058293 structure of the mutant Catabolite gene activator protein V132L 2012-11-16 2013-10-30 Rodgers, T.L.,Townsend, P.D.,Burnell, D.,Jones, M.L.,Richards, S.A.,McLeish, T.C.,Pohl, E.,Wilson, M.R.,Cann, M.J. Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol. 2013 11 0 0 4LJH 23869965 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with 1-Methyl-3-indolyl-b-D-galactopyranoside at 1.45 A Resolution 2013-07-04 2013-10-30 Kadam, R.U.,Garg, D.,Schwartz, J.,Visini, R.,Sattler, M.,Stocker, A.,Darbre, T.,Reymond, J.L. CH-pi ""T-Shape"" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas aeruginosa Lectin LecA Acs Chem.Biol. 2013 8 1925 1930 4LK6 23869965 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with Chlorophenol Red-b-D-galactopyranoside at 2.86 A Resolution 2013-07-06 2013-10-30 Kadam, R.U.,Garg, D.,Schwartz, J.,Visini, R.,Sattler, M.,Stocker, A.,Darbre, T.,Reymond, J.L. CH-pi ""T-Shape"" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas aeruginosa Lectin LecA Acs Chem.Biol. 2013 8 1925 1930 4LK7 23869965 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with Resorufin-b-D-galactopyranoside at 1.76 A Resolution 2013-07-06 2013-10-30 Kadam, R.U.,Garg, D.,Schwartz, J.,Visini, R.,Sattler, M.,Stocker, A.,Darbre, T.,Reymond, J.L. CH-pi ""T-Shape"" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas aeruginosa Lectin LecA Acs Chem.Biol. 2013 8 1925 1930 4IGE 24063369 Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 7-(4-Chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one 2012-12-17 2013-11-06 Belluti, F.,Perozzo, R.,Lauciello, L.,Colizzi, F.,Kostrewa, D.,Bisi, A.,Gobbi, S.,Rampa, A.,Bolognesi, M.L.,Recanatini, M.,Brun, R.,Scapozza, L.,Cavalli, A. Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI) J.Med.Chem. 2013 56 7516 7526 4IGF 24063369 Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 3-(4-Chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one 2012-12-17 2013-11-06 Belluti, F.,Perozzo, R.,Lauciello, L.,Colizzi, F.,Kostrewa, D.,Bisi, A.,Gobbi, S.,Rampa, A.,Bolognesi, M.L.,Recanatini, M.,Brun, R.,Scapozza, L.,Cavalli, A. Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI) J.Med.Chem. 2013 56 7516 7526 4MJ1 24130487 unliganded BK Polyomavirus VP1 pentamer 2013-09-03 2013-11-06 Neu, U.,Allen, S.A.,Blaum, B.S.,Liu, Y.,Frank, M.,Palma, A.S.,Stroh, L.J.,Feizi, T.,Peters, T.,Atwood, W.J.,Stehle, T. A Structure-Guided Mutation in the Major Capsid Protein Retargets BK Polyomavirus. Plos Pathog. 2013 9 0 0 4N7Q 24161603 Crystal structure of eukaryotic THIC from A. thaliana 2013-10-16 2013-11-13 Coquille, S.,Roux, C.,Mehta, A.,Begley, T.P.,Fitzpatrick, T.B.,Thore, S. High-resolution crystal structure of the eukaryotic HMP-P synthase (THIC) from Arabidopsis thaliana. J.Struct.Biol. 2013 184 438 444 4JRA 24240280 CRYSTAL STRUCTURE OF THE BOTULINUM NEUROTOXIN A RECEPTOR-BINDING DOMAIN IN COMPLEX WITH THE LUMINAL DOMAIN Of SV2C 2013-03-21 2013-11-20 Benoit, R.M.,Frey, D.,Hilbert, M.,Kevenaar, J.T.,Wieser, M.M.,Stirnimann, C.U.,McMillan, D.,Ceska, T.,Lebon, F.,Jaussi, R.,Steinmetz, M.O.,Schertler, G.F.,Hoogenraad, C.C.,Capitani, G.,Kammerer, R.A. Structural basis for recognition of synaptic vesicle protein 2C by botulinum neurotoxin A. Nature 2014 505 108 111 4BG8 24311585 Apo form of a putative sugar kinase MK0840 from Methanopyrus kandleri (monoclinic space group) 2013-03-24 2013-11-27 Schacherl, M.,Waltersperger, S.M.,Baumann, U. Structural Characterization of the Ribonuclease H-Like Type Askha Superfamily Kinase Mk0840 from Methanopyrus Kandleri Acta Crystallogr.,Sect.D 2013 69 2440 0 4BG9 24311585 Apo form of a putative sugar kinase MK0840 from Methanopyrus kandleri (orthorhombic space group) 2013-03-24 2013-11-27 Schacherl, M.,Waltersperger, S.M.,Baumann, U. Structural Characterization of the Ribonuclease H-Like Type Askha Superfamily Kinase Mk0840 from Methanopyrus Kandleri Acta Crystallogr.,Sect.D 2013 69 2440 0 4BGA 24311585 Nucleotide-bound open form of a putative sugar kinase MK0840 from Methanopyrus kandleri 2013-03-24 2013-11-27 Schacherl, M.,Waltersperger, S.M.,Baumann, U. Structural Characterization of the Ribonuclease H-Like Type Askha Superfamily Kinase Mk0840 from Methanopyrus Kandleri Acta Crystallogr.,Sect.D 2013 69 2440 0 4BGB 24311585 Nucleotide-bound closed form of a putative sugar kinase MK0840 from Methanopyrus kandleri 2013-03-24 2013-11-27 Schacherl, M.,Waltersperger, S.M.,Baumann, U. Structural Characterization of the Ribonuclease H-Like Type Askha Superfamily Kinase Mk0840 from Methanopyrus Kandleri Acta Crystallogr.,Sect.D 2013 69 2440 0 4C2C 24243021 Crystal structure of the protease CtpB in an active state 2013-08-17 2013-12-04 Mastny, M.,Heuck, A.,Kurzbauer, R.,Heiduk, A.,Boisguerin, P.,Volkmer, R.,Ehrmann, M.,Rodrigues, C.D.A.,Rudner, D.Z.,Clausen, T. Ctpb Assembles a Gated Protease Tunnel Regulating Cell-Cell Signaling During Spore Formation in Bacillus Subtilis. Cell(Cambridge,Mass.) 2013 155 647 0 4C2F 24243021 Crystal structure of the CtpB R168A mutant present in an active conformation 2013-08-17 2013-12-04 Mastny, M.,Heuck, A.,Kurzbauer, R.,Heiduk, A.,Boisguerin, P.,Volkmer, R.,Ehrmann, M.,Rodrigues, C.D.A.,Rudner, D.Z.,Clausen, T. Ctpb Assembles a Gated Protease Tunnel Regulating Cell-Cell Signaling During Spore Formation in Bacillus Subtilis. Cell(Cambridge,Mass.) 2013 155 647 0 4MBZ 24204265 Structure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-sialyllactosamine 2013-08-21 2013-12-04 Neu, U.,Khan, Z.M.,Schuch, B.,Palma, A.S.,Liu, Y.,Pawlita, M.,Feizi, T.,Stehle, T. Structures of B-Lymphotropic Polyomavirus VP1 in Complex with Oligosaccharide Ligands. Plos Pathog. 2013 9 0 0 4IXU 23886684 Crystal structure of human Arginase-2 complexed with inhibitor 11d: {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-) 2013-01-28 2013-12-11 Golebiowski, A.,Whitehouse, D.,Beckett, R.P.,Van Zandt, M.,Ji, M.K.,Ryder, T.R.,Jagdmann, E.,Andreoli, M.,Lee, Y.,Sheeler, R.,Conway, B.,Olczak, J.,Mazur, M.,Czestkowski, W.,Piotrowska, W.,Cousido-Siah, A.,Ruiz, F.X.,Mitschler, A.,Podjarny, A.,Schroeter, H. Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction. Bioorg.Med.Chem.Lett. 2013 23 4837 4841 4IXU 23886684 Crystal structure of human Arginase-2 complexed with inhibitor 11d: {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-) 2013-01-28 2013-12-11 Golebiowski, A.,Whitehouse, D.,Beckett, R.P.,Van Zandt, M.,Ji, M.K.,Ryder, T.R.,Jagdmann, E.,Andreoli, M.,Lee, Y.,Sheeler, R.,Conway, B.,Olczak, J.,Mazur, M.,Czestkowski, W.,Piotrowska, W.,Cousido-Siah, A.,Ruiz, F.X.,Mitschler, A.,Podjarny, A.,Schroeter, H. Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction. Bioorg.Med.Chem.Lett. 2013 23 4837 4841 4JBS 24248368 Crystal structure of the human Endoplasmic Reticulum Aminopeptidase 2 in complex with PHOSPHINIC PSEUDOTRIPEPTIDE inhibitor. 2013-02-20 2013-12-11 Zervoudi, E.,Saridakis, E.,Birtley, J.R.,Seregin, S.S.,Reeves, E.,Kokkala, P.,Aldhamen, Y.A.,Amalfitano, A.,Mavridis, I.M.,James, E.,Georgiadis, D.,Stratikos, E. Rationally designed inhibitor targeting antigen-trimming aminopeptidases enhances antigen presentation and cytotoxic T-cell responses. Proc.Natl.Acad.Sci.USA 2013 110 19890 19895 4LKD 24307364 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with GalA-QRS at 2.31 A Resolution 2013-07-07 2013-12-18 Kadam, R.U.,Bergmann, M.,Garg, D.,Gabrieli, G.,Stocker, A.,Darbre, T.,Reymond, J.-L. Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting LecA. Chemistry 2013 19 17054 17063 4LKE 24307364 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with GalA-WRI at 1.65 A Resolution 2013-07-07 2013-12-18 Kadam, R.U.,Bergmann, M.,Garg, D.,Gabrieli, G.,Stocker, A.,Darbre, T.,Reymond, J.-L. Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting LecA. Chemistry 2013 19 17054 17063 4LKF 24307364 Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with GalA-WKY at 1.64 A Resolution 2013-07-07 2013-12-18 Kadam, R.U.,Bergmann, M.,Garg, D.,Gabrieli, G.,Stocker, A.,Darbre, T.,Reymond, J.-L. Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting LecA. Chemistry 2013 19 17054 17063 4HQZ 24136784 Crystal structure of the pneumoccocal exposed lipoprotein thioredoxin sp_1000 (Etrx2) from Streptococcus pneumoniae strain TIGR4 in complex with 2-hydroxyethyl disulfide 2012-10-26 2013-12-25 Saleh, M.,Bartual, S.G.,Abdullah, M.R.,Jensch, I.,Asmat, T.M.,Petruschka, L.,Pribyl, T.,Gellert, M.,Lillig, C.H.,Antelmann, H.,Hermoso, J.A.,Hammerschmidt, S. Molecular architecture of Streptococcus pneumoniae surface thioredoxin-fold lipoproteins crucial for extracellular oxidative stress resistance and maintenance of virulence. EMBO Mol Med 2013 5 1852 1870 4KL9 24210757 Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in the space group C2 2013-05-07 2013-12-25 Dias, M.V.,Tyrakis, P.,Domingues, R.R.,Paes Leme, A.F.,Blundell, T.L. Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure 2014 22 94 103 4KM0 24210757 Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with pyrimethamine 2013-05-07 2013-12-25 Dias, M.V.,Tyrakis, P.,Domingues, R.R.,Paes Leme, A.F.,Blundell, T.L. Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure 2014 22 94 103 4KM2 24210757 Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in an open conformation in complex with trimethoprim 2013-05-07 2013-12-25 Dias, M.V.,Tyrakis, P.,Domingues, R.R.,Paes Leme, A.F.,Blundell, T.L. Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure 2014 22 94 103 4KNE 24210757 Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with cycloguanil 2013-05-09 2013-12-25 Dias, M.V.,Tyrakis, P.,Domingues, R.R.,Paes Leme, A.F.,Blundell, T.L. Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Structure 2014 22 94 103 4LH4 24261564 Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration 2013-06-30 2013-12-25 Le Rouzic, E.,Bonnard, D.,Chasset, S.,Bruneau, J.M.,Chevreuil, F.,Le Strat, F.,Nguyen, J.,Beauvoir, R.,Amadori, C.,Brias, J.,Vomscheid, S.,Eiler, S.,Levy, N.,Delelis, O.,Deprez, E.,Saib, A.,Zamborlini, A.,Emiliani, S.,Ruff, M.,Ledoussal, B.,Moreau, F.,Benarous, R. Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage. Retrovirology 2013 10 144 144 4LH5 24261564 Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration 2013-06-30 2013-12-25 Le Rouzic, E.,Bonnard, D.,Chasset, S.,Bruneau, J.M.,Chevreuil, F.,Le Strat, F.,Nguyen, J.,Beauvoir, R.,Amadori, C.,Brias, J.,Vomscheid, S.,Eiler, S.,Levy, N.,Delelis, O.,Deprez, E.,Saib, A.,Zamborlini, A.,Emiliani, S.,Ruff, M.,Ledoussal, B.,Moreau, F.,Benarous, R. Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage. Retrovirology 2013 10 144 144 3WI5 24361688 Crystal structure of the Loop 7 mutant PorB from Neisseria meningitidis serogroup B 2013-09-05 2014-01-01 Kattner, C.,Toussi, D.N.,Zaucha, J.,Wetzler, L.M.,Ruppel, N.,Zachariae, U.,Massari, P.,Tanabe, M. Crystallographic analysis of Neisseria meningitidis PorB extracellular loops potentially implicated in TLR2 recognition. J.Struct.Biol. 2014 185 440 447 3WI5 24361688 Crystal structure of the Loop 7 mutant PorB from Neisseria meningitidis serogroup B 2013-09-05 2014-01-01 Kattner, C.,Toussi, D.N.,Zaucha, J.,Wetzler, L.M.,Ruppel, N.,Zachariae, U.,Massari, P.,Tanabe, M. Crystallographic analysis of Neisseria meningitidis PorB extracellular loops potentially implicated in TLR2 recognition. J.Struct.Biol. 2014 185 440 447 4CIZ 24328211 Crystal structure of the complex of the Cellular Retinal Binding Protein with 9-cis-retinal 2013-12-18 2014-01-08 Bolze, C.S.,Helbling, R.E.,Owen, R.L.,Pearson, A.R.,Pompidor, G.,Dworkowski, F.,Fuchs, M.R.,Furrer, J.,Golczak, M.,Palczewski, K.,Cascella, M.,Stocker, A. Human Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9-Cis-Retinal Isomerase Activity. J.Am.Chem.Soc. 2014 136 137 0 4CJ6 24328211 Crystal structure of the complex of the Cellular Retinal Binding Protein Mutant R234W with 9-cis-retinal 2013-12-19 2014-01-08 Bolze, C.S.,Helbling, R.E.,Owen, R.L.,Pearson, A.R.,Pompidor, G.,Dworkowski, F.,Fuchs, M.R.,Furrer, J.,Golczak, M.,Palczewski, K.,Cascella, M.,Stocker, A. Human Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9-Cis-Retinal Isomerase Activity. J.Am.Chem.Soc. 2014 136 137 0 4BFR 24387221 Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers 2013-03-22 2014-01-15 Certal, V.,Carry, J.B.,Halley, F.,Virone-Oddos, A.,Thompson, F.,Filoche-Romme, B.,El-Ahmad, Y.,Karlsson, A.,Charrier, V.,Delorme, C.,Rak, A.,Abecassis, P.,Amara, C.,Vincent, L.,Bonnevaux, H.,Nicolas, J.,Mathieu, M.,Bertrand, T.,Marquette, J.,Michot, N.,Benard, T.,Perrin, M.,Lemaitre, O.,Guerif, S.,Perron, S.,Monget, S.,Gruss-Leleu, F.,Doerflinger, G.,Guizani, H.,Brollo, M.,Delbarre, L.,Bertin, L.,Richepin, P.,Loyau, V.,Garcia-Echeverria, C.,Lengauer, C.,Schio, L. Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers. J.Med.Chem. 2014 57 903 0 4BLN 24387130 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM III 2013-05-03 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BLX 24387130 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM IV 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BLY 24387130 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM V 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BLZ 24387130 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM VI 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BM0 24387130 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM VII 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BM1 24387130 CRYSTAL STRUCTURE OF MANGANESE PEROXIDASE 4 FROM PLEUROTUS OSTREATUS - CRYSTAL FORM I 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BM2 24387130 CRYSTAL STRUCTURE OF MANGANESE PEROXIDASE 4 FROM PLEUROTUS OSTREATUS - CRYSTAL FORM II 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BM3 24387130 CRYSTAL STRUCTURE OF MANGANESE PEROXIDASE 4 FROM PLEUROTUS OSTREATUS - CRYSTAL FORM III 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4BM4 24387130 CRYSTAL STRUCTURE OF MANGANESE PEROXIDASE 4 FROM PLEUROTUS OSTREATUS - CRYSTAL FORM IV 2013-05-05 2014-01-15 Fernandez-Fueyo, E.,Ruiz-Duenas, F.J.,Martinez, M.J.,Romero, A.,Hammel, K.E.,Medrano, F.J.,Martinez, A.T. Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability. Biotechnol.Biofuels 2014 7 2 0 4HIZ Phage phi92 endosialidase 2012-10-12 2014-01-15 Schwarzer, D.,Browning, C.,Oberbeck, A.,Stummeyer, K.,Muhlenhoff, M.,Gerardy-Schahn, R.,Leiman, P.G. Crystal Structure of Endosialidase from Phage phi92 that cleaves alpha2,8- and alpha2,9-linked polysialic acid To be Published 0 0 0 0 4HIZ Phage phi92 endosialidase 2012-10-12 2014-01-15 Schwarzer, D.,Browning, C.,Oberbeck, A.,Stummeyer, K.,Muhlenhoff, M.,Gerardy-Schahn, R.,Leiman, P.G. Crystal Structure of Endosialidase from Phage phi92 that cleaves alpha2,8- and alpha2,9-linked polysialic acid To be Published 0 0 0 0 4IUK 24389349 Crystal structure of NreA of Staphylococcus carnosus with bound nitrate 2013-01-21 2014-01-15 Niemann, V.,Koch-Singenstreu, M.,Neu, A.,Nilkens, S.,Gotz, F.,Unden, G.,Stehle, T. The NreA Protein Functions as a Nitrate Receptor in the Staphylococcal Nitrate Regulation System. J.Mol.Biol. 2014 426 1539 1553 4HIC 24699656 Crystal structure of the potential transfer protein TraK from Gram-positive conjugative plasmid pIP501 2012-10-11 2014-01-22 Goessweiner-Mohr, N.,Fercher, C.,Arends, K.,Birner-Gruenberger, R.,Laverde-Gomez, D.,Huebner, J.,Grohmann, E.,Keller, W. The type IV secretion protein TraK from the Enterococcus conjugative plasmid pIP501 exhibits a novel fold Acta Crystallogr.,Sect.D 2014 70 1124 1135 4N7E 24355129 Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with AF38469 2013-10-15 2014-01-22 Schrder, T.J.,Christensen, S.,Lindberg, S.,Langgard, M.,David, L.,Maltas, P.J.,Eskildsen, J.,Jacobsen, J.,Tagmose, L.,Simonsen, K.B.,Biilmann Rnn, L.C.,de Jong, I.E.,Malik, I.J.,Karlsson, J.J.,Bundgaard, C.,Egebjerg, J.,Stavenhagen, J.B.,Strandbygard, D.,Thirup, S.,Andersen, J.L.,Uppalanchi, S.,Pervaram, S.,Kasturi, S.P.,Eradi, P.,Sakumudi, D.R.,Watson, S.P. The identification of AF38469: An orally bioavailable inhibitor of the VPS10P family sorting receptor Sortilin. Bioorg.Med.Chem.Lett. 2014 24 177 180 4BUO 24453215 High Resolution Structure of Thermostable Agonist-bound Neurotensin Receptor 1 Mutant without Lysozyme Fusion 2013-06-21 2014-01-29 Egloff, P.,Hillenbrand, M.,Klenk, C.,Batyuk, A.,Heine, P.,Balada, S.,Schlinkmann, K.M.,Scott, D.J.,Schuetz, M.,Plueckthun, A. Structure of Signaling-Competent Neurotensin Receptor 1 Obtained by Directed Evolution in Escherichia Coli Proc.Natl.Acad.Sci.USA 2014 111 0 0 4IYG 25850764 Structure of strictosidine synthase in complex with 2-(1H-INDOL-3-YL)-N-METHYLETHANAMINE 2013-01-28 2014-01-29 Zhu, H.,Kercmar, P.,Wu, F.,Rajendran, C.,Sun, L.,Wang, M.,Stockigt, J. Using Strictosidine Synthase to Prepare Novel Alkaloids. Curr.Med.Chem. 2015 0 0 0 4KIE 24451384 Crystal structure of the EAL domain of c-di-GMP specific phosphodiesterase YahA 2013-05-02 2014-01-29 Sundriyal, A.,Massa, C.,Samoray, D.,Zehender, F.,Sharpe, T.,Jenal, U.,Schirmer, T. Inherent Regulation of EAL Domain-catalyzed Hydrolysis of Second Messenger Cyclic di-GMP. J.Biol.Chem. 2014 289 6978 6990 4LJ3 24451384 Crystal structure of the EAL domain of c-di-GMP specific phosphodiesterase YahA in complex with substrate c-di-GMP and Ca++ 2013-07-04 2014-01-29 Sundriyal, A.,Massa, C.,Samoray, D.,Zehender, F.,Sharpe, T.,Jenal, U.,Schirmer, T. Inherent Regulation of EAL Domain-catalyzed Hydrolysis of Second Messenger Cyclic di-GMP. J.Biol.Chem. 2014 289 6978 6990 4LYK 24451384 Crystal structure of the EAL domain of c-di-GMP specific phosphodiesterase YahA in complex with activating cofactor Mg++ 2013-07-31 2014-01-29 Sundriyal, A.,Massa, C.,Samoray, D.,Zehender, F.,Sharpe, T.,Jenal, U.,Schirmer, T. Inherent Regulation of EAL Domain-catalyzed Hydrolysis of Second Messenger Cyclic di-GMP. J.Biol.Chem. 2014 289 6978 6990 4IZN 24410188 Structure of pcDronpa-A69T mutant 2013-01-30 2014-02-05 Moeyaert, B.,Nguyen Bich, N.,De Zitter, E.,Rocha, S.,Clays, K.,Mizuno, H.,van Meervelt, L.,Hofkens, J.,Dedecker, P. Green-to-red photoconvertible Dronpa mutant for multimodal super-resolution fluorescence microscopy ACS Nano 2014 8 1664 1673 4J2P 26209460 Crystal structure of LuxF from Photobacterium leiognathi 2013-02-05 2014-02-05 Bergner, T.,Tabib, C.R.,Winkler, A.,Stipsits, S.,Kayer, H.,Lee, J.,Malthouse, J.P.,Mayhew, S.,Muller, F.,Gruber, K.,Macheroux, P. Structural and biochemical properties of LuxF from Photobacterium leiognathi. Biochim. Biophys. Acta 2015 1854 1466 1475 4JUT 24382496 Crystal structure of a mutant fragment of Human HSPB6 2013-03-25 2014-02-05 Weeks, S.D.,Baranova, E.V.,Heirbaut, M.,Beelen, S.,Shkumatov, A.V.,Gusev, N.B.,Strelkov, S.V. Molecular structure and dynamics of the dimeric human small heat shock protein HSPB6. J.Struct.Biol. 2014 185 342 354 4MNY 24453110 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903 2013-09-11 2014-02-05 Chen, S.,Bertoldo, D.,Angelini, A.,Pojer, F.,Heinis, C. Peptide ligands stabilized by small molecules. Angew.Chem.Int.Ed.Engl. 2014 53 1602 1606 4N0U 24469444 Ternary complex between Neonatal Fc receptor, serum albumin and Fc 2013-10-02 2014-02-05 Oganesyan, V.,Damschroder, M.M.,Cook, K.E.,Li, Q.,Gao, C.,Wu, H.,Dall'acqua, W.F. Structural Insights into Neonatal Fc Receptor-based Recycling Mechanisms. J.Biol.Chem. 2014 289 7812 7824 4CE5 24498081 First crystal structure of an (R)-selective omega-transaminase from Aspergillus terreus 2013-11-08 2014-02-12 Lyskowski, A.,Gruber, C.,Steinkellner, G.,Schurmann, M.,Schwab, H.,Gruber, K.,Steiner, K. Crystal Structure of an (R)-Selective Omega-Transaminase from Aspergillus Terreus Plos One 2014 9 87350 0 4MSL 24531479 Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with AF40431 2013-09-18 2014-02-12 Andersen, J.L.,Schrder, T.J.,Christensen, S.,Strandbygard, D.,Pallesen, L.T.,Garcia-Alai, M.M.,Lindberg, S.,Langgard, M.,Eskildsen, J.C.,David, L.,Tagmose, L.,Simonsen, K.B.,Maltas, P.J.,Rnn, L.C.,de Jong, I.E.,Malik, I.J.,Egebjerg, J.,Karlsson, J.J.,Uppalanchi, S.,Sakumudi, D.R.,Eradi, P.,Watson, S.P.,Thirup, S. Identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor-ligand complex. Acta Crystallogr.,Sect.D 2014 70 451 460 3W6N Crystal structure of human Dlp1 in complex with GMP-PN.Pi 2013-02-17 2014-02-19 Kishida, H.,Sugio, S. Crystal structure of GTPase domain fused with minimal stalks from human dynamin-1-like protein (Dlp1) in complex with several nucleotide analogues CURR TOP PEPT PROTEIN RES. 2013 14 67 77 3W6O Crystal structure of human Dlp1 in complex with GMP-PCP 2013-02-17 2014-02-19 Kishida, H.,Sugio, S. Crystal structure of GTPase domain fused with minimal stalks from human dynamin-1-like protein (Dlp1) in complex with several nucleotide analogues CURR TOP PEPT PROTEIN RES. 2013 14 67 77 3W6P Crystal structure of human Dlp1 in complex with GDP.AlF4 2013-02-17 2014-02-19 Kishida, H.,Sugio, S. Crystal structure of GTPase domain fused with minimal stalks from human dynamin-1-like protein (Dlp1) in complex with several nucleotide analogues CURR TOP PEPT PROTEIN RES. 2013 14 67 77 4J23 23597563 Low resolution crystal structure of the FGFR2D2D3/FGF1/SR128545 complex 2013-02-04 2014-02-19 Herbert, C.,Schieborr, U.,Saxena, K.,Juraszek, J.,De Smet, F.,Alcouffe, C.,Bianciotto, M.,Saladino, G.,Sibrac, D.,Kudlinzki, D.,Sreeramulu, S.,Brown, A.,Rigon, P.,Herault, J.P.,Lassalle, G.,Blundell, T.L.,Rousseau, F.,Gils, A.,Schymkowitz, J.,Tompa, P.,Herbert, J.M.,Carmeliet, P.,Gervasio, F.L.,Schwalbe, H.,Bono, F. Molecular mechanism of SSR128129E, an extracellularly acting, small-molecule, allosteric inhibitor of FGF receptor signaling. Cancer Cell 2013 23 489 501 4KML 24400836 Probing the N-terminal beta-sheet conversion in the crystal structure of the full-length human prion protein bound to a Nanobody 2013-05-08 2014-02-19 Abskharon, R.N.,Giachin, G.,Wohlkonig, A.,Soror, S.H.,Pardon, E.,Legname, G.,Steyaert, J. Probing the N-Terminal beta-Sheet Conversion in the Crystal Structure of the Human Prion Protein Bound to a Nanobody. J.Am.Chem.Soc. 2014 136 937 944 4L7C 24504667 Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione 2013-06-13 2014-02-19 Jnoff, E.,Albrecht, C.,Barker, J.J.,Barker, O.,Beaumont, E.,Bromidge, S.,Brookfield, F.,Brooks, M.,Bubert, C.,Ceska, T.,Corden, V.,Dawson, G.,Duclos, S.,Fryatt, T.,Genicot, C.,Jigorel, E.,Kwong, J.,Maghames, R.,Mushi, I.,Pike, R.,Sands, Z.A.,Smith, M.A.,Stimson, C.C.,Courade, J.P. Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem 2014 9 699 705 4LUP 24531660 Crystal structure of the complex formed by region of E. coli sigmaE bound to its -10 element non template strand 2013-07-25 2014-02-19 Campagne, S.,Marsh, M.E.,Capitani, G.,Vorholt, J.A.,Allain, F.H. Structural basis for -10 promoter element melting by environmentally induced sigma factors. Nat.Struct.Mol.Biol. 2014 21 269 276 4NCR 24500695 Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 2013-10-25 2014-02-19 Makarov, V.,Lechartier, B.,Zhang, M.,Neres, J.,van der Sar, A.M.,Raadsen, S.A.,Hartkoorn, R.C.,Ryabova, O.B.,Vocat, A.,Decosterd, L.A.,Widmer, N.,Buclin, T.,Bitter, W.,Andries, K.,Pojer, F.,Dyson, P.J.,Cole, S.T. Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med 2014 6 372 383 4C2V 24598913 Aurora B kinase in complex with the specific inhibitor Barasertib 2013-08-20 2014-02-26 Sessa, F.,Villa, F. Structure of Aurora B-Incenp in Complex with Barasertib Reveals a Potential Transinhibitory Mechanism Acta Crystallogr.,Sect.F 2014 70 294 0 4C2W 24598913 Crystal structure of Aurora B in complex with AMP-PNP 2013-08-20 2014-02-26 Sessa, F.,Villa, F. Structure of Aurora B-Incenp in Complex with Barasertib Reveals a Potential Transinhibitory Mechanism Acta Crystallogr.,Sect.F 2014 70 294 0 4ISY 24548275 Crystal structure of IscS from Mycobacterium tuberculosis 2013-01-17 2014-02-26 Rybniker, J.,Pojer, F.,Marienhagen, J.,Kolly, G.S.,Chen, J.M.,van Gumpel, E.,Hartmann, P.,Cole, S.T. The cysteine desulfurase IscS of Mycobacterium tuberculosis is involved in iron-sulfur cluster biogenesis and oxidative stress defence. Biochem.J. 2014 459 467 478 3ZN2 25659632 protein engineering of halohydrin dehalogenase 2013-02-13 2014-03-05 Schallmey, M.,Jekel, P.,Tang, L.,Majeric Elenkov, M.,Hoffken, H.W.,Hauer, B.,Janssen, D.B. A Single Point Mutation Enhances Hydroxynitrile Synthesis by Halohydrin Dehalogenase. Enzyme.Microb.Technol. 2015 70 50 0 4K83 24442854 Crystal structure of lv-ranaspumin (Lv-RSN-1) from the foam nest of Leptodactylus vastus, orthorhombic crystal form 2013-04-17 2014-03-05 Cavalcante Hissa, D.,Arruda Bezerra, G.,Birner-Gruenberger, R.,Paulino Silva, L.,Uson, I.,Gruber, K.,Maciel Melo, V.M. Unique Crystal Structure of a Novel Surfactant Protein from the Foam Nest of the Frog Leptodactylus vastus. Chembiochem 2014 15 393 398 4L68 24556575 Structure of the psedudokinase domain of BIR2, an immune regulator of the RLK/Pelle family 2013-06-12 2014-03-05 Blaum, B.S.,Mazzotta, S.,Noldeke, E.R.,Halter, T.,Madlung, J.,Kemmerling, B.,Stehle, T. Structure of the pseudokinase domain of BIR2, a regulator of BAK1-mediated immune signaling in Arabidopsis. J.Struct.Biol. 2014 186 112 121 4MNT 24567322 Crystal structure of human DJ-1 in complex with Cu 2013-09-11 2014-03-05 Girotto, S.,Cendron, L.,Bisaglia, M.,Tessari, I.,Mammi, S.,Zanotti, G.,Bubacco, L. DJ-1 Is a Copper Chaperone Acting on SOD1 Activation. J.Biol.Chem. 2014 289 10887 10899 4O2B 24530796 Tubulin-Colchicine complex 2013-12-17 2014-03-05 Prota, A.E.,Danel, F.,Bachmann, F.,Bargsten, K.,Buey, R.M.,Pohlmann, J.,Reinelt, S.,Lane, H.,Steinmetz, M.O. The Novel Microtubule-Destabilizing Drug BAL27862 Binds to the Colchicine Site of Tubulin with Distinct Effects on Microtubule Organization. J.Mol.Biol. 2014 426 1848 1860 4O4H 24470331 Tubulin-Laulimalide complex 2013-12-18 2014-03-05 Prota, A.E.,Bargsten, K.,Northcote, P.T.,Marsh, M.,Altmann, K.H.,Miller, J.H.,Diaz, J.F.,Steinmetz, M.O. Structural basis of microtubule stabilization by laulimalide and peloruside a. Angew.Chem.Int.Ed.Engl. 2014 53 1621 1625 4JJ2 26295253 High resolution structure of a C-terminal fragment of the T4 phage gp5 beta-helix 2013-03-07 2014-03-12 Buth, S.A.,Menin, L.,Shneider, M.M.,Engel, J.,Boudko, S.P.,Leiman, P.G. Structure and Biophysical Properties of a Triple-Stranded Beta-Helix Comprising the Central Spike of Bacteriophage T4. Viruses 2015 7 4676 4706 4KNK 24599952 Crystal structure of Staphylococcus aureus hydrolase AmiA 2013-05-10 2014-03-12 Buttner, F.M.,Zoll, S.,Nega, M.,Gotz, F.,Stehle, T. Structure-function analysis of Staphylococcus aureus amidase reveals the determinants of peptidoglycan recognition and cleavage. J.Biol.Chem. 2014 289 11083 11094 4NH1 24594356 Crystal structure of a heterotetrameric CK2 holoenzyme complex carrying the Andante-mutation in CK2beta and consistent with proposed models of autoinhibition and trans-autophosphorylation 2013-11-04 2014-03-12 Schnitzler, A.,Olsen, B.B.,Issinger, O.-G.,Niefind, K. The Protein Kinase CK2(Andante) Holoenzyme Structure Supports Proposed Models of Autoregulation and Trans-Autophosphorylation J.Mol.Biol. 2014 426 1871 1882 4O4I 24470331 Tubulin-Laulimalide-Epothilone A complex 2013-12-18 2014-03-12 Prota, A.E.,Bargsten, K.,Northcote, P.T.,Marsh, M.,Altmann, K.H.,Miller, J.H.,Diaz, J.F.,Steinmetz, M.O. Structural basis of microtubule stabilization by laulimalide and peloruside a. Angew.Chem.Int.Ed.Engl. 2014 53 1621 1625 4C5M 24601602 Structure of the pyridoxal kinase from Staphylococcus aureus in complex with AMP-PCP 2013-09-12 2014-03-19 Nodwell, M.B.,Koch, M.F.,Alte, F.,Schneider, S.,Sieber, S.A. A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage. J.Am.Chem.Soc. 2014 136 4992 0 4C5N 24601602 Structure of the pyridoxal kinase from Staphylococcus aureus in complex with AMP-PCP and pyridoxal 2013-09-12 2014-03-19 Nodwell, M.B.,Koch, M.F.,Alte, F.,Schneider, S.,Sieber, S.A. A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage. J.Am.Chem.Soc. 2014 136 4992 0 4CH3 24760130 Structure of pyrrolysyl-tRNA synthetase in complex with adenylated butyryl lysine 2013-11-28 2014-03-19 Flugel, V.,Vrabel, M.,Schneider, S. Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins. Plos One 2014 9 96198 0 4CH5 24760130 Structure of pyrrolysyl-tRNA synthetase in complex with adenylated propionyl lysine 2013-11-28 2014-03-19 Flugel, V.,Vrabel, M.,Schneider, S. Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins. Plos One 2014 9 96198 0 4CH6 24760130 Structure of pyrrolysyl-tRNA synthetase in complex with adenylated propargyloxycarbonyl lysine 2013-11-28 2014-03-19 Flugel, V.,Vrabel, M.,Schneider, S. Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins. Plos One 2014 9 96198 0 4L4Q 24134203 Methionine Adenosyltransferase 2013-06-09 2014-03-19 Schlesier, J.,Siegrist, J.,Gerhardt, S.,Erb, A.,Blaesi, S.,Richter, M.,Einsle, O.,Andexer, J.N. Structural and functional characterisation of the methionine adenosyltransferase from Thermococcus kodakarensis. Bmc Struct.Biol. 2013 13 22 22 4NF9 24530301 Structure of the Knl1/Nsl1 complex 2013-10-31 2014-03-19 Petrovic, A.,Mosalaganti, S.,Keller, J.,Mattiuzzo, M.,Overlack, K.,Krenn, V.,De Antoni, A.,Wohlgemuth, S.,Cecatiello, V.,Pasqualato, S.,Raunser, S.,Musacchio, A. Modular Assembly of RWD Domains on the Mis12 Complex Underlies Outer Kinetochore Organization. Mol.Cell 2014 53 591 605 4CH4 24760130 Structure of pyrrolysyl-tRNA synthetase in complex with adenylated crotonyl lysine 2013-11-28 2014-03-26 Flugel, V.,Vrabel, M.,Schneider, S. Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins. Plos One 2014 9 96198 0 4KGC 24637564 Nucleosome Core Particle Containing (ETA6-P-CYMENE)-(1, 2-ETHYLENEDIAMINE)-RUTHENIUM 2013-04-29 2014-03-26 Adhireksan, Z.,Davey, G.E.,Campomanes, P.,Groessl, M.,Clavel, C.M.,Yu, H.,Nazarov, A.A.,Yeo, C.H.,Ang, W.H.,Droge, P.,Rothlisberger, U.,Dyson, P.J.,Davey, C.A. Ligand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity Nat Commun 2014 5 3462 3462 4O4J 24470331 Tubulin-Peloruside A complex 2013-12-18 2014-03-26 Prota, A.E.,Bargsten, K.,Northcote, P.T.,Marsh, M.,Altmann, K.H.,Miller, J.H.,Diaz, J.F.,Steinmetz, M.O. Structural basis of microtubule stabilization by laulimalide and peloruside A. Angew.Chem.Int.Ed.Engl. 2014 53 1621 1625 4K1Y 24865454 Crystal structure of Canavalia boliviana lectin in complex with Man1-3Man-OMe 2013-04-07 2014-04-09 Bezerra, G.A.,Viertlmayr, R.,Moura, T.R.,Delatorre, P.,Rocha, B.A.,do Nascimento, K.S.,Figueiredo, J.G.,Bezerra, I.G.,Teixeira, C.S.,Simoes, R.C.,Nagano, C.S.,de Alencar, N.M.,Gruber, K.,Cavada, B.S. Structural Studies of an Anti-Inflammatory Lectin from Canavalia boliviana Seeds in Complex with Dimannosides. Plos One 2014 9 0 0 4K1Z 24865454 Crystal structure of Canavalia boliviana lectin in complex with Man1-4Man-OMe 2013-04-07 2014-04-09 Bezerra, G.A.,Viertlmayr, R.,Moura, T.R.,Delatorre, P.,Rocha, B.A.,do Nascimento, K.S.,Figueiredo, J.G.,Bezerra, I.G.,Teixeira, C.S.,Simoes, R.C.,Nagano, C.S.,de Alencar, N.M.,Gruber, K.,Cavada, B.S. Structural Studies of an Anti-Inflammatory Lectin from Canavalia boliviana Seeds in Complex with Dimannosides. Plos One 2014 9 0 0 4POR 24648448 Structure of Human Polyomavirus 9 VP1 pentamer in complex with 3'-sialyllactose 2014-02-26 2014-04-09 Khan, Z.M.,Liu, Y.,Neu, U.,Gilbert, M.,Ehlers, B.,Feizi, T.,Stehle, T. Crystallographic and glycan microarray analysis of human polyomavirus 9 VP1 identifies N-glycolyl neuraminic acid as a receptor candidate. J.Virol. 2014 88 6100 6111 4POS 24648448 Structure of Human Polyomavirus 9 VP1 pentamer in complex with 3'-sialyllactosamine 2014-02-26 2014-04-09 Khan, Z.M.,Liu, Y.,Neu, U.,Gilbert, M.,Ehlers, B.,Feizi, T.,Stehle, T. Crystallographic and glycan microarray analysis of human polyomavirus 9 VP1 identifies N-glycolyl neuraminic acid as a receptor candidate. J.Virol. 2014 88 6100 6111 4POT 24648448 Structure of Human Polyomavirus 9 VP1 pentamer in complex with N-glycolylneuraminic acid containing 3'-sialyllactosamine 2014-02-26 2014-04-09 Khan, Z.M.,Liu, Y.,Neu, U.,Gilbert, M.,Ehlers, B.,Feizi, T.,Stehle, T. Crystallographic and glycan microarray analysis of human polyomavirus 9 VP1 identifies N-glycolyl neuraminic acid as a receptor candidate. J.Virol. 2014 88 6100 6111 4C4V 24914988 Structure of the outer membrane protein insertase BamA with one POTRA domain. 2013-09-09 2014-04-23 Albrecht, R.,Schuetz, M.,Oberhettinger, P.,Faulstich, M.,Bermejo, I.,Rudel, T.,Diederichs, K.,Zeth, K. Structure of Bama, an Essential Factor in Outer Membrane Protein Biogenesis Acta Crystallogr.,Sect.D 2014 70 1779 0 4MRT 24704508 Structure of the Phosphopantetheine Transferase Sfp in Complex with Coenzyme A and a Peptidyl Carrier Protein 2013-09-17 2014-04-23 Tufar, P.,Rahighi, S.,Kraas, F.I.,Kirchner, D.K.,Lohr, F.,Henrich, E.,Kopke, J.,Dikic, I.,Guntert, P.,Marahiel, M.A.,Dotsch, V. Crystal Structure of a PCP/Sfp Complex Reveals the Structural Basis for Carrier Protein Posttranslational Modification. Chem.Biol. 2014 21 552 562 4Q3C 24916332 PylD cocrystallized with L-Lysine-Ne-L-lysine and NAD+ 2014-04-11 2014-04-23 Quitterer, F.,Beck, P.,Bacher, A.,Groll, M. The Formation of Pyrroline and Tetrahydropyridine Rings in Amino Acids Catalyzed by Pyrrolysine Synthase (PylD). Angew.Chem.Int.Ed.Engl. 2014 53 8150 8153 4CS3 24737732 Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in complex with an adenylated furan-bearing noncanonical amino acid and pyrophosphate 2014-03-04 2014-04-30 Schmidt, M.J.,Weber, A.,Pott, M.,Welte, W.,Summerer, D. Structural Basis of Furan-Amino Acid Recognition by a Polyspecific Aminoacyl-tRNA-Synthetase and its Genetic Encoding in Human Cells. Chembiochem 2014 15 1755 0 4CS4 24737732 Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in complex with AMPPNP 2014-03-04 2014-04-30 Schmidt, M.J.,Weber, A.,Pott, M.,Welte, W.,Summerer, D. Structural Basis of Furan-Amino Acid Recognition by a Polyspecific Aminoacyl-tRNA-Synthetase and its Genetic Encoding in Human Cells. Chembiochem 2014 15 1755 0 4KNB 23773865 C-Met in complex with OSI ligand 2013-05-09 2014-04-30 Steinig, A.G.,Li, A.H.,Wang, J.,Chen, X.,Dong, H.,Ferraro, C.,Jin, M.,Kadalbajoo, M.,Kleinberg, A.,Stolz, K.M.,Tavares-Greco, P.A.,Wang, T.,Albertella, M.R.,Peng, Y.,Crew, L.,Kahler, J.,Kan, J.,Schulz, R.,Cooke, A.,Bittner, M.,Turton, R.W.,Franklin, M.,Gokhale, P.,Landfair, D.,Mantis, C.,Workman, J.,Wild, R.,Pachter, J.,Epstein, D.,Mulvihill, M.J. Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases. Bioorg.Med.Chem.Lett. 2013 23 4381 4387 4CT6 24768538 CNOT9-CNOT1 complex 2014-03-12 2014-05-07 Mathys, H.,Basquin, J.,Ozgur, S.,Czarnocki-Cieciura, M.,Bonneau, F.,Aartse, A.,Dziembowski, A.,Nowotny, M.,Conti, E.,Filipowicz, W. Structural and Biochemical Insights to the Role of the Ccr4-not Complex and Ddx6 ATPase in Microrna Repression. Mol.Cell 2014 54 751 0 4CT7 24768538 CNOT9-CNOT1 complex with bound tryptophan 2014-03-12 2014-05-07 Mathys, H.,Basquin, J.,Ozgur, S.,Czarnocki-Cieciura, M.,Bonneau, F.,Aartse, A.,Dziembowski, A.,Nowotny, M.,Conti, E.,Filipowicz, W. Structural and Biochemical Insights to the Role of the Ccr4-not Complex and Ddx6 ATPase in Microrna Repression. Mol.Cell 2014 54 751 0 4NZ6 24722331 Steroid receptor RNA Activator (SRA) modification by the human Pseudouridine Synthase 1 (hPus1p): RNA binding, activity, and atomic model 2013-12-11 2014-05-21 Huet, T.,Miannay, F.-A.,Patton, J.R.,Thore, S. Steroid Receptor RNA Activator (SRA) Modification by the Human Pseudouridine Synthase 1 (hPus1p): RNA Binding, Activity, and Atomic Model Plos One 2014 9 0 0 4PV0 24779514 Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor 2014-03-14 2014-05-21 Currie, K.S.,Kropf, J.E.,Lee, T.,Blomgren, P.,Xu, J.,Zhao, Z.,Gallion, S.,Whitney, J.A.,Maclin, D.,Lansdon, E.B.,Maciejewski, P.,Rossi, A.M.,Rong, H.,Macaluso, J.,Barbosa, J.,Di Paolo, J.A.,Mitchell, S.A. Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase. J.Med.Chem. 2014 57 3856 3873 4BN6 Nitroreductase CinD from Lactococcus lactis in complex with chloramphenicol 2013-05-13 2014-05-28 Oberholzer, A.E.,Baumgartner, R.,Waltersperger, S. Nitroreductase Cind from Lactococcus Lactis in Complex with Chloramphenicol To be Published 0 0 0 0 4BN7 Nitroreductase CinD from Lactococcus lactis in complex with 2,6- dichlorophenolindophenol 2013-05-13 2014-05-28 Waltersperger, S.,Baumgartner, R.,Oberholzer, A.E. Nitroreductase Cind from Lactococcus Lactis To be Published 0 0 0 0 4BN8 Nitroreductase CinD from Lactococcus lactis in complex with 4- nitrophenol 2013-05-13 2014-05-28 Oberholzer, A.E.,Waltersperger, S.,Baumgartner, R. Nitroreductase Cind from Lactococcus Lactis To be Published 0 0 0 0 4BN9 Nitroreductase CinD from Lactococcus lactis in complex with nicotinic acid 2013-05-13 2014-05-28 Baumgartner, R.,Waltersperger, S.,Oberholzer, A.E. Nitroreductase Cind from Lactococcus Lactis To be Published 0 0 0 0 4BNB Nitroreductase CinD from Lactococcus lactis in complex with 4- nitroquinoline 1-oxide 2013-05-13 2014-05-28 Waltersperger, S.,Oberholzer, A.E.,Baumgartner, R. Nitroreductase Cind from Lactococcus Lactis in Complex with 2 4-Nitroquinoline 1-Oxidenone To be Published 0 0 0 0 4CNZ 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine diphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.,Winkler, F.K. Structure and Thermodynamics of Effector Molecule Binding to the Nitrogen Signal Transduction Pii Protein Glnz from Azospirillum Brasilense. J.Mol.Biol. 2014 426 2783 0 4CO0 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine diphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.,Winkler, F.K. Structure and Thermodynamics of Effector Molecule Binding to the Nitrogen Signal Transduction Pii Protein Glnz from Azospirillum Brasilense. J.Mol.Biol. 2014 426 2783 0 4CO1 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine diphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.,Winkler, F.K. Structure and Thermodynamics of Effector Molecule Binding to the Nitrogen Signal Transduction Pii Protein Glnz from Azospirillum Brasilense. J.Mol.Biol. 2014 426 2783 0 4CO2 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine diphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.,Winkler, F.K. Structure and Thermodynamics of Effector Molecule Binding to the Nitrogen Signal Transduction Pii Protein Glnz from Azospirillum Brasilense. J.Mol.Biol. 2014 426 2783 0 4CO3 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine triphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.D.,Winkler, F.K. Structure and thermodynamics of effector molecule binding to the nitrogen signal transduction PII protein GlnZ from Azospirillum brasilense. J. Mol. Biol. 2014 426 2783 2799 4CO4 24846646 Structure of PII signaling protein GlnZ from Azospirillum brasilense in complex with adenosine triphosphate 2014-01-25 2014-05-28 Truan, D.,Bjelic, S.,Li, X.,Winkler, F.K. Structure and Thermodynamics of Effector Molecule Binding to the Nitrogen Signal Transduction Pii Protein Glnz from Azospirillum Brasilense. J.Mol.Biol. 2014 426 2783 0 4CT1 24836908 Human PDK1-PKCzeta Kinase Chimera in Complex with Allosteric Compound PS315 Bound to the PIF-Pocket 2014-03-11 2014-05-28 Zhang, H.,Neimanis, S.,Lopez-Garcia, L.A.,Arencibia, J.M.,Amon, S.,Stroba, A.,Zeuzem, S.,Proschak, E.,Stark, H.,Bauer, A.F.,Busschots, K.,Jorgensen, T.J.,Engel, M.,Schulze, J.O.,Biondi, R.M. Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound. Chem.Biol. 2014 21 754 0 4CT2 24836908 Human PDK1-PKCzeta Kinase Chimera 2014-03-11 2014-05-28 Zhang, H.,Neimanis, S.,Lopez-Garcia, L.A.,Arencibia, J.M.,Amon, S.,Stroba, A.,Zeuzem, S.,Proschak, E.,Stark, H.,Bauer, A.F.,Busschots, K.,Jorgensen, T.J.,Engel, M.,Schulze, J.O.,Biondi, R.M. Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound. Chem.Biol. 2014 21 754 0 4OVI 24443704 Phenylacetone monooxygenase: oxidised enzyme in complex with APADP 2013-09-19 2014-05-28 Martinoli, C.,Dudek, H.M.,Orru, R.,Edmondson, D.E.,Fraaije, M.W.,Mattevi, A. Beyond the Protein Matrix: Probing Cofactor Variants in a Baeyer-Villiger Oxygenation Reaction. Acs Catalysis 2013 3 3058 3062 4P9R 24821772 Speciation of a group I intron into a lariat capping ribozyme (Heavy atom derivative) 2014-04-04 2014-05-28 Meyer, M.,Nielsen, H.,Olieric, V.,Roblin, P.,Johansen, S.D.,Westhof, E.,Masquida, B. Speciation of a group I intron into a lariat capping ribozyme. Proc.Natl.Acad.Sci.USA 2014 111 7659 7664 4O5S 24847076 Crystal structure of Diels-Alderase CE11 2013-12-20 2014-06-04 Preiswerk, N.,Beck, T.,Schulz, J.D.,Milovnik, P.,Mayer, C.,Siegel, J.B.,Baker, D.,Hilvert, D. Impact of scaffold rigidity on the design and evolution of an artificial Diels-Alderase. Proc.Natl.Acad.Sci.USA 2014 111 8013 8018 4PD4 24893593 Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action 2014-04-17 2014-06-11 Birth, D.,Kao, W.C.,Hunte, C. Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action. Nat Commun 2014 5 4029 4029 4PR7 24914987 KdgM porin in complex with disordered oligogalacturonate 2014-03-05 2014-06-11 Hutter, C.A.,Lehner, R.,Wirth, C.h.,Condemine, G.,Peneff, C.,Schirmer, T. Structure of the oligogalacturonate-specific KdgM porin. Acta Crystallogr.,Sect.D 2014 70 1770 1778 4BRR Crystal structure of the integral membrane diacylglycerol kinase - delta 7.79 2013-06-05 2014-06-18 Li, D.,Howe, N.,Caffrey, M. Crystal Structure of an Integral Membrane Enzyme Determined by X-Ray Free Electron Laser Femtocrystallography To be Published 0 0 0 0 4JEJ 24684232 GGGPS from Flavobacterium johnsoniae 2013-02-27 2014-06-25 Peterhoff, D.,Beer, B.,Rajendran, C.,Kumpula, E.P.,Kapetaniou, E.,Guldan, H.,Wierenga, R.K.,Sterner, R.,Babinger, P. A comprehensive analysis of the geranylgeranylglyceryl phosphate synthase enzyme family identifies novel members and reveals mechanisms of substrate specificity and quaternary structure organization. Mol.Microbiol. 2014 92 885 899 4M3B 24818704 Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches 2013-08-06 2014-06-25 Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. 2014 57 4876 4888 4M3D 24818704 Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches 2013-08-06 2014-06-25 Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. 2014 57 4876 4888 4M3E 24818704 Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches 2013-08-06 2014-06-25 Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. 2014 57 4876 4888 4M3F 24818704 Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches 2013-08-06 2014-06-25 Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. 2014 57 4876 4888 4M3G 24818704 Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches 2013-08-06 2014-06-25 Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. 2014 57 4876 4888 4MM1 24684232 GGGPS from Methanothermobacter thermautotrophicus 2013-09-07 2014-06-25 Peterhoff, D.,Beer, B.,Rajendran, C.,Kumpula, E.P.,Kapetaniou, E.,Guldan, H.,Wierenga, R.K.,Sterner, R.,Babinger, P. A comprehensive analysis of the geranylgeranylglyceryl phosphate synthase enzyme family identifies novel members and reveals mechanisms of substrate specificity and quaternary structure organization. Mol.Microbiol. 2014 92 885 899 4MNP 25004958 Structure of the Sialic Acid Binding Protein from Fusobacterium Nucleatum subsp. nucleatum ATCC 25586 2013-09-11 2014-07-09 Gangi Setty, T.,Cho, C.,Govindappa, S.,Apicella, M.A.,Ramaswamy, S. Bacterial periplasmic sialic acid-binding proteins exhibit a conserved binding site. Acta Crystallogr.,Sect.D 2014 70 1801 1811 4V5T 21625570 X-ray structure of the Grapevine Fanleaf virus 2011-02-01 2014-07-09 Schellenberger, P.,Sauter, C.,Lorber, B.,Bron, P.,Trapani, S.,Bergdoll, M.,Marmonier, A.,Schmitt-Keichinger, C.,Lemaire, O.,Demangeat, G.,Ritzenthaler, C. Structural Insights Into Viral Determinants of Nematode Mediated Grapevine Fanleaf Virus Transmission. Plos Pathog. 2011 7 2034 0 4V5W Grapevine Fanleaf virus 2011-05-10 2014-07-09 Bonnefond, L.,Schellenberger, P.,Basquin, J.,Demangeat, G.,Ritzenthaler, C.,Chenevert, R.,Balg, C.,Frugier, M.,Rudinger-Thirion, J.,Giege, R.,Lorber, B.,Sauter, C. Exploiting Protein Engineering and Crystal Polymorphism for Successful X-Ray Structure Determination Cryst.Growth Des. 2011 11 4334 0 4V90 23912278 Thermus thermophilus Ribosome 2014-02-22 2014-07-09 Chen, Y.,Feng, S.,Kumar, V.,Ero, R.,Gao, Y.G. Structure of EF-G-ribosome complex in a pretranslocation state. Nat. Struct. Mol. Biol. 2013 20 1077 1084 4CI2 25043012 Structure of the DDB1-CRBN E3 ubiquitin ligase bound to lenalidomide 2013-12-05 2014-07-16 Fischer, E.S.,Bohm, K.,Lydeard, J.R.,Yang, H.,Stadler, M.B.,Cavadini, S.,Nagel, J.,Serluca, F.,Acker, V.,Lingaraju, G.M.,Tichkule, R.B.,Schebesta, M.,Forrester, W.C.,Schirle, M.,Hassiepen, U.,Ottl, J.,Hild, M.,Beckwith, R.E.J.,Harper, J.W.,Jenkins, J.L.,Thoma, N.H. Structure of the Ddb1-Crbn E3 Ubiquitin Ligase in Complex with Thalidomide. Nature 2014 512 49 0 4LK8 25832196 Crystal structure of CyaY protein from Psychromonas ingrahamii in complex with Co(II) 2013-07-07 2014-07-16 Noguera, M.E.,Roman, E.A.,Rigal, J.B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural characterization of metal binding to a cold-adapted frataxin J.Biol.Inorg.Chem. 2015 20 653 664 4LP1 25832196 Crystal structure of CyaY protein from Psychromonas ingrahamii in complex with Eu(III) 2013-07-14 2014-07-16 Noguera, M.E.,Roman, E.A.,Rigal, J.B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural characterization of metal binding to a cold-adapted frataxin J.Biol.Inorg.Chem. 2015 20 653 664 4D0P 25043011 Crystal structure of human CSN4 2014-04-29 2014-07-23 Lingaraju, G.M.,Bunker, R.D.,Cavadini, S.,Hess, D.,Hassiepen, U.,Renatus, M.,Fischer, E.S.,Thoma, N.H. Crystal Structure of the Cop9 Signalosome Nature 2014 512 161 0 4UN3 25079318 Crystal structure of Cas9 bound to PAM-containing DNA target 2014-05-25 2014-07-23 Anders, C.,Niewoehner, O.,Duerst, A.,Jinek, M. Structural Basis of Pam-Dependent Target DNA Recognition by the Cas9 Endonuclease Nature 2014 513 569 0 4UN4 25079318 Crystal structure of Cas9 bound to PAM-containing DNA target with mismatches at positions 1-2 2014-05-25 2014-07-23 Anders, C.,Niewoehner, O.,Duerst, A.,Jinek, M. Structural Basis of Pam-Dependent Target DNA Recognition by the Cas9 Endonuclease Nature 2014 513 569 0 4UN5 25079318 Crystal structure of Cas9 bound to PAM-containing DNA target containing mismatches at positions 1-3 2014-05-25 2014-07-23 Anders, C.,Niewoehner, O.,Duerst, A.,Jinek, M. Structural Basis of Pam-Dependent Target DNA Recognition by the Cas9 Endonuclease Nature 2014 513 569 0 4LQS 25966461 Crystal structure of the Cbk1-Mob2 kinase-coactivator complex 2013-07-19 2014-07-30 Gogl, G.,Schneider, K.D.,Yeh, B.J.,Alam, N.,Nguyen Ba, A.N.,Moses, A.M.,Hetenyi, C.,Remenyi, A.,Weiss, E.L. The Structure of an NDR/LATS Kinase-Mob Complex Reveals a Novel Kinase-Coactivator System and Substrate Docking Mechanism. Plos Biol. 2015 13 0 0 4P0Y 25195751 Structure of the double stranded DNA binding type IV secretion protein TraN from Enterococcus 2014-02-23 2014-07-30 Goessweiner-Mohr, N.,Eder, M.,Hofer, G.,Fercher, C.,Arends, K.,Birner-Gruenberger, R.,Grohmann, E.,Keller, W. Structure of the double-stranded DNA-binding type IV secretion protein TraN from Enterococcus. Acta Crystallogr.,Sect.D 2014 70 2376 2389 4P0Z 25195751 Structure of the double stranded DNA binding type IV secretion protein TraN from Enterococcus 2014-02-23 2014-07-30 Goessweiner-Mohr, N.,Eder, M.,Hofer, G.,Fercher, C.,Arends, K.,Birner-Gruenberger, R.,Grohmann, E.,Keller, W. Structure of the double-stranded DNA-binding type IV secretion protein TraN from Enterococcus. Acta Crystallogr.,Sect.D 2014 70 2376 2389 4PM3 25195751 Structure of the double-stranded DNA binding type IV secretion protein TraN from Enterococcus 2014-05-20 2014-07-30 Goessweiner-Mohr, N.,Eder, M.,Hofer, G.,Fercher, C.,Arends, K.,Birner-Gruenberger, R.,Grohmann, E.,Keller, W. Structure of the double-stranded DNA binding type IV secretion protein TraN from Enterococcus ACTA CRYSTALLOGR.,SECT.D 2014 70 2376 0 4LZU Bovine beta-lactoglobulin crystallized in the presence of 2 mM zinc chloride 2013-08-01 2014-08-06 Sauter, A.,Oelker, M.,Zocher, G.,Zhang, F.,Stehle, T.,Schreiber, F. Non-Classical Pathways of Protein Crystallization in the Presence of Multivalent Metal Ions To be Published 0 0 0 0 4PCH 25008942 Structure of Human Polyomavirus 7 (HPyV7) VP1 pentamer 2014-04-15 2014-08-06 Stroh, L.J.,Neu, U.,Blaum, B.S.,Buch, M.H.,Garcea, R.L.,Stehle, T. Structure analysis of the major capsid proteins of human polyomaviruses 6 and 7 reveals an obstructed sialic Acid binding site. J.Virol. 2014 88 10831 10839 4PU3 25056321 Shewanella oneidensis MR-1 Toxin Antitoxin System HipA, HipB and its operator DNA complex (space group P212121) 2014-03-12 2014-08-06 Wen, Y.,Behiels, E.,Felix, J.,Elegheert, J.,Vergauwen, B.,Devreese, B.,Savvides, S.N. The bacterial antitoxin HipB establishes a ternary complex with operator DNA and phosphorylated toxin HipA to regulate bacterial persistence. Nucleic Acids Res. 2014 42 10134 10147 4PU4 25056321 Shewanella oneidensis MR-1 Toxin Antitoxin System HipA, HipB and its operator DNA complex (space group P21) 2014-03-12 2014-08-06 Wen, Y.,Behiels, E.,Felix, J.,Elegheert, J.,Vergauwen, B.,Devreese, B.,Savvides, S.N. The bacterial antitoxin HipB establishes a ternary complex with operator DNA and phosphorylated toxin HipA to regulate bacterial persistence. Nucleic Acids Res. 2014 42 10134 10147 4OBZ 25086681 Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide 2014-01-08 2014-08-13 Gradler, U.,Czodrowski, P.,Tsaklakidis, C.,Klein, M.,Werkmann, D.,Lindemann, S.,Maskos, K.,Leuthner, B. Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg.Med.Chem.Lett. 2014 24 4141 4150 4OD9 25086681 Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide 2014-01-10 2014-08-13 Gradler, U.,Czodrowski, P.,Tsaklakidis, C.,Klein, M.,Werkmann, D.,Lindemann, S.,Maskos, K.,Leuthner, B. Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg.Med.Chem.Lett. 2014 24 4141 4150 4OQL Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with dF-EdU 2014-02-10 2014-08-13 Pernot, L.,Neef, A.B.,Westermaier, Y.,Perozzo, R.,Luedtke, N.,Scapozza, L. Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with dF-EdU To be Published 0 0 0 0 4OQM Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with F-ARA-EdU 2014-02-10 2014-08-13 Pernot, L.,Neef, A.B.,Westermaier, Y.,Perozzo, R.,Luedtke, N.,Scapozza, L. Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with F-ARA-EdU To be Published 0 0 0 0 4OQN Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with EdU 2014-02-10 2014-08-13 Pernot, L.,Neef, A.B.,Westermaier, Y.,Perozzo, R.,Luedtke, N.W.,Scapozza, L. Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with EdU To be Published 0 0 0 0 4OQX Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with Me-ARA-EdU 2014-02-10 2014-08-13 Neef, A.B.,Pernot, L.,Scapozza, L.,Luedkte, N.W. Crystal structure of HSV1-TK complexed with Me-ARA-EdU To be Published 0 0 0 0 4MQ6 26486566 Pantothenate synthase in complex with 2-(5-methoxy-2-(tosylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-15 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUF 26486566 Crystal structure of pantothenate synthetase in complex with 2-(2-(4-tert-butylphenylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid 2013-09-21 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUG 26486566 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(morpholinosulfonylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-21 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUH 26486566 Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid 2013-09-21 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUI 26486566 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-methoxyphenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-22 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUK 26486566 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-(trifluoromethyl)benzylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-22 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUL 26486566 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-22 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4MUN 26486566 Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid 2013-09-22 2014-08-27 Hung, A.W.,Silvestre, H.L.,Wen, S.,George, G.P.,Boland, J.,Blundell, T.L.,Ciulli, A.,Abell, C. Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem 2016 11 38 42 4PLQ 25132085 Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. 2014-05-19 2014-08-27 Reichen, C.,Madhurantakam, C.,Pluckthun, A.,Mittl, P.R. Crystal structures of designed armadillo repeat proteins: Implications of construct design and crystallization conditions on overall structure. Protein Sci. 2014 23 1572 1583 4PLR 25132085 Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. 2014-05-19 2014-08-27 Reichen, C.,Madhurantakam, C.,Pluckthun, A.,Mittl, P.R. Crystal structures of designed armadillo repeat proteins: Implications of construct design and crystallization conditions on overall structure. Protein Sci. 2014 23 1572 1583 4TUY 25114240 Tubulin-Rhizoxin complex 2014-06-25 2014-08-27 Prota, A.E.,Bargsten, K.,Diaz, J.F.,Marsh, M.,Cuevas, C.,Liniger, M.,Neuhaus, C.,Andreu, J.M.,Altmann, K.H.,Steinmetz, M.O. A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs. Proc.Natl.Acad.Sci.USA 2014 111 13817 13821 4K9S 25286847 Peptidoglycan O-acetylesterase in action, setmet 2013-04-21 2014-09-03 Williams, A.H.,Veyrier, F.J.,Bonis, M.,Michaud, Y.,Raynal, B.,Taha, M.K.,White, S.W.,Haouz, A.,Boneca, I.G. Visualization of a substrate-induced productive conformation of the catalytic triad of the Neisseria meningitidis peptidoglycan O-acetylesterase reveals mechanistic conservation in SGNH esterase family members. Acta Crystallogr.,Sect.D 2014 70 2631 2639 4MVF Crystal Structure of Plasmodium falciparum CDPK2 complexed with inhibitor staurosporine 2013-09-24 2014-09-03 Lauciello, L.,Pernot, L.,Bottegoni, G.,Bisson, W.,Scapozza, L.,Perozzo, R. P. falciparum Calcium-Dependent Protein Kinase 2 (PfCDPK2): First Crystal Structure and Virtual Ligand Screening To be Published 0 0 0 0 4TR7 25170813 Crystal structure of DNA polymerase sliding clamp from Mycobaterium tuberculosis 2014-06-14 2014-09-10 Wolff, P.,Amal, I.,Olieric, V.,Chaloin, O.,Gygli, G.,Ennifar, E.,Lorber, B.,Guichard, G.,Wagner, J.,Dejaegere, A.,Burnouf, D.Y. Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem. 2014 57 7565 7576 4UQ3 25348595 Crystal structure of HLA-A0201 in complex with an azobenzene- containing peptide 2014-06-19 2014-09-17 Choo, J.A.,Thong, S.Y.,Yap, J.,van Esch, W.J.,Raida, M.,Meijers, R.,Lescar, J.,Verhelst, S.H.,Grotenbreg, G.M. Bioorthogonal cleavage and exchange of major histocompatibility complex ligands by employing azobenzene-containing peptides. Angew. Chem. Int. Ed. Engl. 2014 53 13390 13394 4OS1 25343607 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK601 (bicyclic 1) 2014-02-12 2014-09-24 Chen, S.,Gopalakrishnan, R.,Schaer, T.,Marger, F.,Hovius, R.,Bertrand, D.,Pojer, F.,Heinis, C. Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem 2014 6 1009 1016 4OS2 25343607 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK602 (bicyclic 1) 2014-02-12 2014-09-24 Chen, S.,Gopalakrishnan, R.,Schaer, T.,Marger, F.,Hovius, R.,Bertrand, D.,Pojer, F.,Heinis, C. Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem 2014 6 1009 1016 4OS4 25343607 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK603 (bicyclic 1) 2014-02-12 2014-09-24 Chen, S.,Gopalakrishnan, R.,Schaer, T.,Marger, F.,Hovius, R.,Bertrand, D.,Pojer, F.,Heinis, C. Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem 2014 6 1009 1016 4OS5 25343607 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK603 (bicyclic 2) 2014-02-12 2014-09-24 Chen, S.,Gopalakrishnan, R.,Schaer, T.,Marger, F.,Hovius, R.,Bertrand, D.,Pojer, F.,Heinis, C. Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem 2014 6 1009 1016 4OS7 25343607 Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK607 (bicyclic) 2014-02-12 2014-09-24 Chen, S.,Gopalakrishnan, R.,Schaer, T.,Marger, F.,Hovius, R.,Bertrand, D.,Pojer, F.,Heinis, C. Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem 2014 6 1009 1016 4PRV 25202966 E. coli GyrB 43-kDa N-terminal fragment in complex with ADP 2014-03-06 2014-09-24 Stanger, F.V.,Dehio, C.,Schirmer, T. Structure of the N-Terminal Gyrase B Fragment in Complex with ADPPi Reveals Rigid-Body Motion Induced by ATP Hydrolysis Plos One 2014 9 0 0 4PU9 25202966 E. coli GyrB 43-kDa N-terminal fragment in complex with ADP-BeF3 2014-03-12 2014-09-24 Stanger, F.V.,Dehio, C.,Schirmer, T. Structure of the N-Terminal Gyrase B Fragment in Complex with ADPPi Reveals Rigid-Body Motion Induced by ATP Hydrolysis Plos One 2014 9 0 0 4TWD 25199693 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with memantine 2014-06-30 2014-09-24 Ulens, C.,Spurny, R.,Thompson, A.J.,Alqazzaz, M.,Debaveye, S.,Han, L.,Price, K.,Villalgordo, J.M.,Tresadern, G.,Lynch, J.W.,Lummis, S.C. The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine. Structure 2014 22 1399 1407 4TWF 25199693 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with bromomemantine 2014-06-30 2014-09-24 Ulens, C.,Spurny, R.,Thompson, A.J.,Alqazzaz, M.,Debaveye, S.,Han, L.,Price, K.,Villalgordo, J.M.,Tresadern, G.,Lynch, J.W.,Lummis, S.C. The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine. Structure 2014 22 1399 1407 4TWH 25199693 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) mutant F16'S 2014-06-30 2014-09-24 Ulens, C.,Spurny, R.,Thompson, A.J.,Alqazzaz, M.,Debaveye, S.,Han, L.,Price, K.,Villalgordo, J.M.,Tresadern, G.,Lynch, J.W.,Lummis, S.C. The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine. Structure 2014 22 1399 1407 4TYE 25219510 Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase 2014-07-08 2014-09-24 Lesca, E.,Lammens, A.,Huber, R.,Augustin, M. Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol. 2014 426 3744 3756 4TYG 25219510 Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase 2014-07-08 2014-09-24 Lesca, E.,Lammens, A.,Huber, R.,Augustin, M. Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol. 2014 426 3744 3756 4TYI 25219510 Structural analysis of the human Fibroblast Growth Factor Receptor 4 2014-07-08 2014-09-24 Lesca, E.,Lammens, A.,Huber, R.,Augustin, M. Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol. 2014 426 3744 3756 4TYJ 25219510 Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase 2014-07-08 2014-09-24 Lesca, E.,Lammens, A.,Huber, R.,Augustin, M. Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol. 2014 426 3744 3756 4C4X 25877959 Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with C9 2013-09-09 2014-10-01 Pilger, J.,Mazur, A.,Monecke, P.,Schreuder, H.,Elshorst, B.,Bartoschek, S.,Langer, T.,Schiffer, A.,Krimm, I.,Wegstroth, M.,Lee, D.,Hessler, G.,Wendt, K.,Becker, S.,Griesinger, C. A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles. Angew.Chem.Int.Ed.Engl. 2015 54 6511 0 4C4Y 25877959 Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with A4 2013-09-09 2014-10-01 Pilger, J.,Mazur, A.,Monecke, P.,Schreuder, H.,Elshorst, B.,Bartoschek, S.,Langer, T.,Schiffer, A.,Krimm, I.,Wegstroth, M.,Lee, D.,Hessler, G.,Wendt, K.,Becker, S.,Griesinger, C. A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles. Angew.Chem.Int.Ed.Engl. 2015 54 6511 0 4CXY 28553460 Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 2014-04-09 2014-10-01 Toh, J.D.W.,Sun, L.,Lau, L.Z.M.,Tan, J.,Low, J.J.A.,Tang, C.W.Q.,Cheong, E.J.Y.,Tan, M.J.H.,Chen, Y.,Hong, W.,Gao, Y.G.,Woon, E.C.Y. A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO. Chem Sci 2015 6 112 122 4D01 25282151 Crystal Structure of the Extracellular Domain of the Human Alpha9 Nicotinic Acetylcholine Receptor 2014-04-23 2014-10-01 Zouridakis, M.,Giastas, P.,Zarkadas, E.,Chroni-Tzartou, D.,Bregestovski, P.,Tzartos, S.J. Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain Nat.Struct.Mol.Biol. 2014 21 976 0 4MTM Crystal structure of the tail fiber gp53 from Acinetobacter baumannii bacteriophage AP22 2013-09-19 2014-10-01 Sycheva, L.V.,Shneider, M.M.,Popova, A.V.,Ziganshin, R.K.,Volozhantsev, N.,Miroshnikov, K.A.,Leiman, P.G. Crystal Structure of the putative tail fiber protein gp53 from the Acinetobacter baumannii bacteriophage AP22 Biorxiv 2019 0 0 0 4TXO 25274631 Crystal structure of the mixed disulfide complex of thioredoxin-like TlpAs(C110S) and copper chaperone ScoIs(C74S) 2014-07-04 2014-10-01 Abicht, H.K.,Scharer, M.A.,Quade, N.,Ledermann, R.,Mohorko, E.,Capitani, G.,Hennecke, H.,Glockshuber, R. How Periplasmic Thioredoxin TlpA Reduces Bacterial Copper Chaperone ScoI and Cytochrome Oxidase Subunit II (CoxB) Prior to Metallation. J.Biol.Chem. 2014 289 32431 32444 4UMG 25167051 Crystal structure of the Lin-41 filamin domain 2014-05-16 2014-10-01 Tocchini, C.,Keusch, J.J.,Miller, S.B.,Finger, S.,Gut, H.,Stadler, M.B.,Ciosk, R. The Trim-Nhl Protein Lin-41 Controls the Onset of Developmental Plasticity in Caenorhabditis Elegans. Plos Genet. 2014 10 4533 0 4UXU 25282151 Crystal Structure of the Extracellular Domain of the Human Alpha9 Nicotinic Acetylcholine Receptor In Complex with Methyllycaconitine 2014-08-27 2014-10-01 Zouridakis, M.,Giastas, P.,Zarkadas, E.,Chroni-Tzartou, D.,Bregestovski, P.,Tzartos, S.J. Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain Nat.Struct.Mol.Biol. 2014 21 976 0 4UY2 25282151 Crystal structure of the complex of the extracellular domain of human alpha9 nAChR with alpha-bungarotoxin. 2014-08-28 2014-10-01 Zouridakis, M.,Giastas, P.,Zarkadas, E.,Chroni-Tzartou, D.,Bregestovski, P.,Tzartos, S.J. Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain Nat.Struct.Mol.Biol. 2014 21 976 0 4OC7 24821627 Retinoic acid receptor alpha in complex with (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid and a fragment of the coactivator TIF2 2014-01-08 2014-10-08 Scheepstra, M.,Nieto, L.,Hirsch, A.K.,Fuchs, S.,Leysen, S.,Lam, C.V.,in het Panhuis, L.,van Boeckel, C.A.,Wienk, H.,Boelens, R.,Ottmann, C.,Milroy, L.G.,Brunsveld, L. A natural-product switch for a dynamic protein interface. Angew.Chem.Int.Ed.Engl. 2014 53 6443 6448 4QTN Crystal structure of the Vitamin B3 transporter PnuC 2014-07-08 2014-10-08 Jaehme, M.,Guskov, A.,Slotboom, D.J. Crystal structure of the Vitamin B3 transporter PnuC Nat.Struct.Mol.Biol. 2014 0 0 0 4URS 25360685 Crystal Structure of GGDEF domain from T.maritima 2014-07-02 2014-10-08 Deepthi, A.,Liew, C.W.,Liang, Z.X.,Kunchithapadam, S.,Lescar, J. Structure of a Diguanylate Cyclase from Thermotoga Maritima: Insights Into Activation, Feedback Inhibition and Thermostability Plos One 2014 9 10912 0 4K6V 26177934 Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0407 2013-04-16 2014-10-22 Caraballo, R.,Saleeb, M.,Bauer, J.,Liaci, A.M.,Chandra, N.,Storm, R.J.,Frangsmyr, L.,Qian, W.,Stehle, T.,Arnberg, N.,Elofsson, M. Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem. 2015 13 9194 9205 4K6W 26177934 Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408 2013-04-16 2014-10-22 Caraballo, R.,Saleeb, M.,Bauer, J.,Liaci, A.M.,Chandra, N.,Storm, R.J.,Frangsmyr, L.,Qian, W.,Stehle, T.,Arnberg, N.,Elofsson, M. Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem. 2015 13 9194 9205 4OQZ Streptomyces aurantiacus imine reductase 2014-02-10 2014-10-22 Huber, T.,Schneider, L.,Prag, A.,Gerhardt, S.,Einsle, O.,Muller, M. Direct Reductive Amination of Ketones: Structure and Activity of S-Selective Imine Reductases from Streptomyces. CHEMCATCHEM 2014 0 0 0 4PFH 25655925 Crystal structure of engineered D-tagatose 3-epimerase PcDTE-IDF8 2014-04-29 2014-10-22 Bosshart, A.,Hee, C.S.,Bechtold, M.,Schirmer, T.,Panke, S. Directed Divergent Evolution of a Thermostable D-Tagatose Epimerase towards Improved Activity for Two Hexose Substrates. Chembiochem 2015 16 592 601 4PGL 25655925 Crystal structure of engineered D-tagatose 3-epimerase PcDTE-ILS6 2014-05-02 2014-10-22 Bosshart, A.,Hee, C.S.,Bechtold, M.,Schirmer, T.,Panke, S. Directed Divergent Evolution of a Thermostable D-Tagatose Epimerase towards Improved Activity for Two Hexose Substrates. Chembiochem 2015 16 592 601 4OXQ 25311310 Structure of Staphylococcus pseudintermedius metal-binding protein SitA in complex with Zinc 2014-02-06 2014-10-29 Abate, F.,Malito, E.,Cozzi, R.,Lo Surdo, P.,Maione, D.,Bottomley, M.J. Apo, Zn2+-bound and Mn2+-bound structures reveal ligand-binding properties of SitA from the pathogen Staphylococcus pseudintermedius. Biosci.Rep. 2014 34 0 0 4WFD 25319414 Structure of the Rrp6-Rrp47-Mtr4 interaction 2014-09-14 2014-10-29 Schuch, B.,Feigenbutz, M.,Makino, D.L.,Falk, S.,Basquin, C.,Mitchell, P.,Conti, E. The exosome-binding factors Rrp6 and Rrp47 form a composite surface for recruiting the Mtr4 helicase. Embo J. 2014 33 2829 2846 4WJ5 25311806 Structure of HLA-A2 in complex with an altered peptide ligands based on Mart-1 variant epitope 2014-09-29 2014-10-29 Hoppes, R.,Oostvogels, R.,Luimstra, J.J.,Wals, K.,Toebes, M.,Bies, L.,Ekkebus, R.,Rijal, P.,Celie, P.H.,Huang, J.H.,Emmelot, M.E.,Spaapen, R.M.,Lokhorst, H.,Schumacher, T.N.,Mutis, T.,Rodenko, B.,Ovaa, H. Altered Peptide Ligands Revisited: Vaccine Design through Chemically Modified HLA-A2-Restricted T Cell Epitopes. J Immunol. 2014 193 4803 4813 4NIF 25730857 Heterodimeric structure of ERK2 and RSK1 2013-11-06 2014-11-12 Alexa, A.,Gogl, G.,Glatz, G.,Garai, A.,Zeke, A.,Varga, J.,Dudas, E.,Jeszenoi, N.,Bodor, A.,Hetenyi, C.,Remenyi, A. Structural assembly of the signaling competent ERK2-RSK1 heterodimeric protein kinase complex Proc.Natl.Acad.Sci.USA 2015 112 2711 2716 4NLF 24766131 2'-trifluoromethylthio-2'-deoxycytidine-modified SRL 2013-11-14 2014-11-19 Kosutic, M.,Jud, L.,Da Veiga, C.,Frener, M.,Fauster, K.,Kreutz, C.,Ennifar, E.,Micura, R. Surprising base pairing and structural properties of 2'-trifluoromethylthio-modified ribonucleic acids. J.Am.Chem.Soc. 2014 136 6656 6663 4NMG 24766131 2'-Trifluoromethylthio-2'-deoxyuridine-modified SRL 2013-11-15 2014-11-19 Kosutic, M.,Jud, L.,Da Veiga, C.,Frener, M.,Fauster, K.,Kreutz, C.,Ennifar, E.,Micura, R. Surprising base pairing and structural properties of 2'-trifluoromethylthio-modified ribonucleic acids. J.Am.Chem.Soc. 2014 136 6656 6663 4V0L 25402481 Crystal structure of the CrARL6DN in the GTP bound form 2014-09-17 2014-11-19 Mourao, A.,Nager, A.R.,Nachury, M.V.,Lorentzen, E. Structural Basis for Membrane Targeting of the Bbsome by Arl6 Nat.Struct.Mol.Biol. 2014 21 1035 0 4CJD 25404323 Crystal structure of Neisseria meningitidis trimeric autotransporter and vaccine antigen NadA 2013-12-19 2014-11-26 Malito, E.,Biancucci, M.,Faleri, A.,Ferlenghi, I.,Scarselli, M.,Maruggi, G.,Lo Surdo, P.,Veggi, D.,Liguori, A.,Santini, L.,Bertoldi, I.,Petracca, R.,Marchi, S.,Romagnoli, G.,Cartocci, E.,Vercellino, I.,Savino, S.,Spraggon, G.,Norais, N.,Pizza, M.,Rappuoli, R.,Masignani, V.,Bottomley, M.J. Structure of the Meningococcal Vaccine Antigen Nada and Epitope Mapping of a Bactericidal Antibody. Proc.Natl.Acad.Sci.USA 2014 111 17128 0 4ONT 25402769 Ternary host recognition complex of complement factor H, C3d, and sialic acid 2014-01-29 2014-11-26 Blaum, B.S.,Hannan, J.P.,Herbert, A.P.,Kavanagh, D.,Uhrin, D.,Stehle, T. Structural basis for sialic acid-mediated self-recognition by complement factor H. Nat.Chem.Biol. 2015 11 77 82 4U9O 25471880 Crystal structure of NqrA from Vibrio cholerae 2014-08-06 2014-12-03 Steuber, J.,Vohl, G.,Casutt, M.S.,Vorburger, T.,Diederichs, K.,Fritz, G. Structure of the V. cholerae Na+-pumping NADH:quinone oxidoreductase. Nature 2014 516 62 67 4NXH 24766131 2'-Trifluoromethylthiouridine-modified E. coli 23S rRNA Sarcin Ricin Loop 2013-12-09 2014-12-10 Kosutic, M.,Jud, L.,Da Veiga, C.,Frener, M.,Fauster, K.,Kreutz, C.,Ennifar, E.,Micura, R. Surprising base pairing and structural properties of 2'-trifluoromethylthio-modified ribonucleic acids. J.Am.Chem.Soc. 2014 136 6656 6663 4P8C 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8K 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty38c 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8L 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8M 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8N 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8P 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 2014-03-31 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8T 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 2014-04-01 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4P8Y 25427196 Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c 2014-04-01 2014-12-10 Neres, J.,Hartkoorn, R.C.,Chiarelli, L.R.,Gadupudi, R.,Pasca, M.R.,Mori, G.,Venturelli, A.,Savina, S.,Makarov, V.,Kolly, G.S.,Molteni, E.,Binda, C.,Dhar, N.,Ferrari, S.,Brodin, P.,Delorme, V.,Landry, V.,de Jesus Lopes Ribeiro, A.L.,Farina, D.,Saxena, P.,Pojer, F.,Carta, A.,Luciani, R.,Porta, A.,Zanoni, G.,De Rossi, E.,Costi, M.P.,Riccardi, G.,Cole, S.T. 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol. 2015 10 705 714 4PGO 25506719 Crystal structure of hypothetical protein PF0907 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data 2014-05-02 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4PGO 25506719 Crystal structure of hypothetical protein PF0907 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data 2014-05-02 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4PII 25506719 Crystal structure of hypothetical protein PF0907 from pyrococcus furiosus solved by sulfur SAD using Swiss light source data 2014-05-08 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4PII 25506719 Crystal structure of hypothetical protein PF0907 from pyrococcus furiosus solved by sulfur SAD using Swiss light source data 2014-05-08 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4PLS 25132085 Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. 2014-05-19 2014-12-10 Reichen, C.,Madhurantakam, C.,Pluckthun, A.,Mittl, P.R. Crystal Structures of Designed Armadillo Repeat Proteins: Implications of Construct Design and Crystallization Conditions on Overall Structure. Protein Sci. 2014 23 1572 0 4TN8 25506719 Crystal structure of Thermus Thermophilus thioredoxin solved by sulfur SAD using Swiss Light Source data 2014-06-03 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4TN8 25506719 Crystal structure of Thermus Thermophilus thioredoxin solved by sulfur SAD using Swiss Light Source data 2014-06-03 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4TNO 25506719 Hypothetical protein PF1117 from Pyrococcus Furiosus: Structure solved by sulfur-SAD using Swiss Light Source Data 2014-06-04 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4TNO 25506719 Hypothetical protein PF1117 from Pyrococcus Furiosus: Structure solved by sulfur-SAD using Swiss Light Source Data 2014-06-04 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4WAB 25506719 Crystal structure of mPGES1 solved by native-SAD phasing 2014-08-29 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4WAU 25506719 Crystal structure of CENP-M solved by native-SAD phasing 2014-09-01 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4WBQ 25506719 Crystal structure of the exonuclease domain of QIP (QDE-2 interacting protein) solved by native-SAD phasing. 2014-09-03 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4WBX 25506719 Conserved hypothetical protein PF1771 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data 2014-09-04 2014-12-10 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4CW4 25456814 Crystal structure of the noncanonical ketosynthase FabY from P. aeruginosa 2014-04-01 2014-12-17 Bukhari, H.S.,Jakob, R.P.,Maier, T. Evolutionary Origins of the Multienzyme Architecture of Giant Fungal Fatty Acid Synthase. Structure 2014 22 1775 0 4CW5 25456814 Crystal structure of the enoyl reductase domain of DfnA from Bacillus amyloliquefaciens 2014-04-01 2014-12-17 Bukhari, H.S.,Jakob, R.P.,Maier, T. Evolutionary Origins of the Multienzyme Architecture of Giant Fungal Fatty Acid Synthase. Structure 2014 22 1775 0 4CZ9 25426802 Structure of the sodium proton antiporter PaNhaP from Pyrococcus abyssii at pH 4. 2014-04-16 2014-12-17 Wohlert, D.,Kuhlbrandt, W.,Yildiz, O. Structure and substrate ion binding in the sodium/proton antiporter PaNhaP. Elife 2014 3 0 0 4D6O 25486305 THE CRYSTAL STRUCTURE OF I-DMOI IN COMPLEX WITH ITS TARGET DNA AT 1H INCUBATION IN 5MM MG (STATE 2) 2014-11-13 2014-12-17 Molina, R.,Stella, S.,Redondo, P.,Gomez, H.,Marcaida, M.J.,Orozco, M.,Prieto, J.,Montoya, G. Visualizing Phosphodiester-Bond Hydrolysis by an Endonuclease. Nat.Struct.Mol.Biol. 2015 22 65 0 4PL9 25451923 Structure of the catalytic domain of ETR1 from Arabidopsis thaliana 2014-05-16 2014-12-17 Mayerhofer, H.,Panneerselvam, S.,Kaljunen, H.,Tuukkanen, A.,Mertens, H.D.,Mueller-Dieckmann, J. Structural Model of the Cytosolic Domain of the Plant Ethylene Receptor 1 (ETR1). J.Biol.Chem. 2015 290 2644 2658 4RLK 25449433 Crystal structure of Z. mays CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate 2014-10-17 2014-12-17 Guerra, B.,Rasmussen, T.D.,Schnitzler, A.,Jensen, H.H.,Boldyreff, B.S.,Miyata, Y.,Marcussen, N.,Niefind, K.,Issinger, O.G. Protein kinase CK2 inhibition is associated with the destabilization of HIF-1 alpha in human cancer cells. Cancer Lett 2015 356 751 761 4RLL 25449433 Crystal structure of human CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate 2014-10-17 2014-12-17 Guerra, B.,Rasmussen, T.D.,Schnitzler, A.,Jensen, H.H.,Boldyreff, B.S.,Miyata, Y.,Marcussen, N.,Niefind, K.,Issinger, O.G. Protein kinase CK2 inhibition is associated with the destabilization of HIF-1 alpha in human cancer cells. Cancer Lett 2015 356 751 761 4W6Y 25502211 Co-complex structure of the lectin domain of F18 fimbrial adhesin FedF with inhibitory nanobody NbFedF9 2014-08-21 2014-12-17 Moonens, K.,De Kerpel, M.,Coddens, A.,Cox, E.,Pardon, E.,Remaut, H.,De Greve, H. Nanobody Mediated Inhibition of Attachment of F18 Fimbriae Expressing Escherichia coli. Plos One 2014 9 0 0 4CSK 25484221 human Aquaporin 2014-03-08 2014-12-24 Ruiz Carrillo, D.,To Yiu Ying, J.,Darwis, D.,Soon, C.H.,Cornvik, T.,Torres, J.,Lescar, J. Crystallization and Preliminary Crystallographic Analysis of Human Aquaporin 1 at a Resolution of 3.28 A. Acta Crystallogr.,Sect.F 2014 70 1657 0 4PJR 25517350 Crystal structure of designed cPPR-NRE protein 2014-05-12 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4PJR 25517350 Crystal structure of designed cPPR-NRE protein 2014-05-12 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4R8T 25506719 Structure of JEV protease 2014-09-03 2014-12-24 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods 2015 12 131 133 4WN4 25517350 Crystal structure of designed cPPR-polyA protein 2014-10-10 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4WN4 25517350 Crystal structure of designed cPPR-polyA protein 2014-10-10 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4WO7 25525259 Crystal Structure of PrsA from Bacillus subtilis 2014-10-15 2014-12-24 Jakob, R.P.,Koch, J.R.,Burmann, B.M.,Schmidpeter, P.A.,Hunkeler, M.,Hiller, S.,Schmid, F.X.,Maier, T. Dimeric Structure of the Bacterial Extracellular Foldase PrsA. J.Biol.Chem. 2015 290 3278 3292 4WSL 25517350 Crystal structure of designed cPPR-polyC protein 2014-10-28 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4WSL 25517350 Crystal structure of designed cPPR-polyC protein 2014-10-28 2014-12-24 Coquille, S.,Filipovska, A.,Chia, T.,Rajappa, L.,Lingford, J.P.,Razif, M.F.,Thore, S.,Rackham, O. An artificial PPR scaffold for programmable RNA recognition. Nat Commun 2014 5 5729 5729 4X3J 25437144 Selection of fragments for kinase inhibitor design: decoration is key 2014-11-30 2014-12-24 Czodrowski, P.,Holzemann, G.,Barnickel, G.,Greiner, H.,Musil, D. Selection of fragments for kinase inhibitor design: decoration is key. J.Med.Chem. 2015 58 457 465 4UAT 27246049 Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form I 2014-08-11 2014-12-31 Bracher, A.,Sharma, A.,Starling-Windhof, A.,Hartl, F.U.,Hayer-Hartl, M. Degradation of potent Rubisco inhibitor by selective sugar phosphatase. Nat.Plants 2015 1 14002 14002 4UAU 27246049 Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form II 2014-08-11 2014-12-31 Bracher, A.,Sharma, A.,Starling-Windhof, A.,Hartl, F.U.,Hayer-Hartl, M. Degradation of potent Rubisco inhibitor by selective sugar phosphatase. Nat.Plants 2015 1 14002 14002 4PGB 25605945 MHC Class I in complex with modified Sendai virus nucleoprotein peptide FAPGNWPAL 2014-05-01 2015-01-07 Garstka, M.A.,Fish, A.,Celie, P.H.,Joosten, R.P.,Janssen, G.M.,Berlin, I.,Hoppes, R.,Stadnik, M.,Janssen, L.,Ovaa, H.,van Veelen, P.A.,Perrakis, A.,Neefjes, J. The first step of peptide selection in antigen presentation by MHC class I molecules. Proc.Natl.Acad.Sci.USA 2015 112 1505 1510 4D6P 27419043 RADA C-TERMINAL ATPASE DOMAIN FROM PYROCOCCUS FURIOSUS BOUND TO AMPPNP 2014-11-13 2015-01-14 Marsh, M.E.,Scott, D.E.,Ehebauer, M.T.,Abell, C.,Blundell, T.L.,Hyvonen, M. ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides FEBS Open Bio 2016 6 372 0 4R8U 25506719 S-SAD structure of DINB-DNA Complex 2014-09-03 2015-01-14 Weinert, T.,Olieric, V.,Waltersperger, S.,Panepucci, E.,Chen, L.,Zhang, H.,Zhou, D.,Rose, J.,Ebihara, A.,Kuramitsu, S.,Li, D.,Howe, N.,Schnapp, G.,Pautsch, A.,Bargsten, K.,Prota, A.E.,Surana, P.,Kottur, J.,Nair, D.T.,Basilico, F.,Cecatiello, V.,Pasqualato, S.,Boland, A.,Weichenrieder, O.,Wang, B.C.,Steinmetz, M.O.,Caffrey, M.,Wang, M. Fast native-SAD phasing for routine macromolecular structure determination Nat.Methods 2015 12 131 133 4D5E 25382418 Crystal Structure of recombinant wildtype CDH 2014-11-03 2015-01-21 Loschonsky, S.,Wacker, T.,Waltzer, S.,Giovannini, P.P.,Mcleish, M.J.,Andrade, S.L.A.,Muller, M. Extended Reaction Scope of Thiamine Diphosphate Dependent Cyclohexane-1,2-Dione Hydrolase: From C-C Bond Cleavage to C-C Bond Ligation. Angew.Chem.Int.Ed.Engl. 2014 53 14402 0 4XL8 25674795 Crystal Structure of Human Adenovirus 52 Short Fiber Knob in Complex with 2-O-Methyl-5-N-Acetylneuraminic Acid 2015-01-13 2015-01-21 Lenman, A.,Liaci, A.M.,Liu, Y.,Ardahl, C.,Rajan, A.,Nilsson, E.,Bradford, W.,Kaeshammer, L.,Jones, M.S.,Frangsmyr, L.,Feizi, T.,Stehle, T.,Arnberg, N. Human Adenovirus 52 Uses Sialic Acid-containing Glycoproteins and the Coxsackie and Adenovirus Receptor for Binding to Target Cells. Plos Pathog. 2015 11 0 0 4XL8 25674795 Crystal Structure of Human Adenovirus 52 Short Fiber Knob in Complex with 2-O-Methyl-5-N-Acetylneuraminic Acid 2015-01-13 2015-01-21 Lenman, A.,Liaci, A.M.,Liu, Y.,Ardahl, C.,Rajan, A.,Nilsson, E.,Bradford, W.,Kaeshammer, L.,Jones, M.S.,Frangsmyr, L.,Feizi, T.,Stehle, T.,Arnberg, N. Human Adenovirus 52 Uses Sialic Acid-containing Glycoproteins and the Coxsackie and Adenovirus Receptor for Binding to Target Cells. Plos Pathog. 2015 11 0 0 4X8B 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4X8B 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4X8B 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4X8B 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4X8E 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N,N-trimethyl-histidine 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4X8E 25597398 Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N,N-trimethyl-histidine 2014-12-10 2015-01-28 Goncharenko, K.V.,Vit, A.,Blankenfeldt, W.,Seebeck, F.P. Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015 54 2821 2824 4WTX 25849406 Crystal structure of the fourth FnIII domain of integrin beta4 2014-10-30 2015-02-11 Alonso-Garcia, N.,Garcia-Rubio, I.,Manso, J.A.,Buey, R.M.,Urien, H.,Sonnenberg, A.,Jeschke, G.,de Pereda, J.M. Combination of X-ray crystallography, SAXS and DEER to obtain the structure of the FnIII-3,4 domains of integrin alpha6beta4 Acta Crystallogr.,Sect.D 2015 71 969 985 5AEN 25625859 Structure of human Leukotriene A4 hydrolase in complex with inhibitor dimethyl(2- (4-phenoxyphenoxy)ethyl)amine 2015-01-06 2015-02-11 Moser, D.,Wittmann, S.K.,Kramer, J.,Blocher, R.,Achenbach, J.,Pogoryelov, D.,Proschak, E. Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H. J.Chem.Inf.Model. 2015 55 284 0 4D5K 25650936 Focal Adhesion Kinase catalytic domain 2014-11-05 2015-02-18 Zhou, J.,Bronowska, A.,Le Coq, J.,Lietha, D.,Grater, F. Allosteric Regulation of Focal Adhesion Kinase by Pip2 and ATP. Biophys.J. 2015 108 698 0 4QYS 25184516 TrpB2 enzymes 2014-07-25 2015-02-18 Busch, F.,Rajendran, C.,Mayans, O.,Loffler, P.,Merkl, R.,Sterner, R. TrpB2 enzymes are O-phospho-l-serine dependent tryptophan synthases Biochemistry 2014 53 6078 6083 4WDY 25609820 JC Polyomavirus VP1 five-fold pore mutant N221Q 2014-09-09 2015-02-18 Nelson, C.D.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Stehle, T.,Atwood, W.J. Modulation of a Pore in the Capsid of JC Polyomavirus Reduces Infectivity and Prevents Exposure of the Minor Capsid Proteins. J.Virol. 2015 89 3910 3921 4WDZ 25609820 JC Polyomavirus VP1 five-fold pore mutant N221W 2014-09-09 2015-02-18 Nelson, C.D.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Stehle, T.,Atwood, W.J. Modulation of a Pore in the Capsid of JC Polyomavirus Reduces Infectivity and Prevents Exposure of the Minor Capsid Proteins. J.Virol. 2015 89 3910 3921 4WE0 25609820 JC Polyomavirus VP1 five-fold pore mutant P223M 2014-09-09 2015-02-18 Nelson, C.D.,Stroh, L.J.,Gee, G.V.,O'Hara, B.A.,Stehle, T.,Atwood, W.J. Modulation of a Pore in the Capsid of JC Polyomavirus Reduces Infectivity and Prevents Exposure of the Minor Capsid Proteins. J.Virol. 2015 89 3910 3921 4WQB 25673691 Thiosulfate dehydrogenase (TsdA) from Allochromatium vinosum - bisulfite soak 2014-10-21 2015-02-18 Brito, J.A.,Denkmann, K.,Pereira, I.A.,Archer, M.,Dahl, C. Thiosulfate Dehydrogenase (TsdA) from Allochromatium vinosum: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO THIOSULFATE OXIDATION. J.Biol.Chem. 2015 290 9222 9238 4XXX 26051906 Structure of PE-PPE domains of ESX-1 secreted protein EspB, C2221 2015-01-30 2015-02-18 Korotkova, N.,Piton, J.,Wagner, J.M.,Boy-Rottger, S.,Japaridze, A.,Evans, T.J.,Cole, S.T.,Pojer, F.,Korotkov, K.V. Structure of EspB, a secreted substrate of the ESX-1 secretion system of Mycobacterium tuberculosis. J.Struct.Biol. 2015 191 236 244 4CSS 25666045 Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside 2014-03-10 2015-02-25 Kleeb, S.,Pang, L.,Mayer, K.,Eris, D.,Sigl, A.,Preston, R.C.,Zihlmann, P.,Sharpe, T.,Jakob, R.P.,Abgottspon, D.,Hutter, A.S.,Scharenberg, M.,Jiang, X.,Navarra, G.,Rabbani, S.,Smiesko, M.,Ludin, N.,Bezencon, J.,Schwardt, O.,Maier, T.,Ernst, B. Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem. 2015 58 2221 0 4CST 25666045 Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile 2014-03-10 2015-02-25 Ernst, B.,Kleeb, S.,Pang, L.,Mayer, K.,Eris, D.,Sigl, A.,Zihlmann, P.,Preston, R.C.,Sharpe, T.,Jakob, R.,Abgottspon, D.,Hutter, A.S.,Scharenberg, M.,Jiang, X.,Navarra, G.,Rabbani, S.,Smiesko, M.,Ludin, N.,Bezencon, J.,Schwardt, O.,Maier, T. Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem. 2015 58 2221 0 4RMI 25672491 Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide 2014-10-21 2015-02-25 Rumpf, T.,Schiedel, M.,Karaman, B.,Roessler, C.,North, B.J.,Lehotzky, A.,Olah, J.,Ladwein, K.I.,Schmidtkunz, K.,Gajer, M.,Pannek, M.,Steegborn, C.,Sinclair, D.A.,Gerhardt, S.,Ovadi, J.,Schutkowski, M.,Sippl, W.,Einsle, O.,Jung, M. Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun 2015 6 6263 6263 4RMJ 25672491 Human Sirt2 in complex with ADP ribose and nicotinamide 2014-10-21 2015-02-25 Rumpf, T.,Schiedel, M.,Karaman, B.,Roessler, C.,North, B.J.,Lehotzky, A.,Olah, J.,Ladwein, K.I.,Schmidtkunz, K.,Gajer, M.,Pannek, M.,Steegborn, C.,Sinclair, D.A.,Gerhardt, S.,Ovadi, J.,Schutkowski, M.,Sippl, W.,Einsle, O.,Jung, M. Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun 2015 6 6263 6263 4WAC 25697358 Crystal Structure of TarM 2014-08-29 2015-02-25 Koc, C.,Gerlach, D.,Beck, S.,Peschel, A.,Xia, G.,Stehle, T. Structural and Enzymatic Analysis of TarM Glycosyltransferase from Staphylococcus aureus Reveals an Oligomeric Protein Specific for the Glycosylation of Wall Teichoic Acid. J.Biol.Chem. 2015 290 9874 9885 4WAD 25697358 Crystal Structure of TarM with UDP-GlcNAc 2014-08-29 2015-02-25 Koc, C.,Gerlach, D.,Beck, S.,Peschel, A.,Xia, G.,Stehle, T. Structural and Enzymatic Analysis of TarM Glycosyltransferase from Staphylococcus aureus Reveals an Oligomeric Protein Specific for the Glycosylation of Wall Teichoic Acid. J.Biol.Chem. 2015 290 9874 9885 4D6V 25732347 Crystal structure of signal transducing protein 2014-11-17 2015-03-18 Ero, R.,Dimitrova, V.T.,Chen, Y.,Bu, W.,Feng, S.,Liu, T.,Wang, P.,Xue, C.,Tan, S.M.,Gao, Y.G. Crystal Structure of Gib2, a Signal-Transducing Protein Scaffold Associated with Ribosomes in Cryptococcus Neoformans. Sci.Rep. 2015 5 8688 0 4R1V 25736998 Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors 2014-08-07 2015-03-18 Dorsch, D.,Schadt, O.,Stieber, F.,Meyring, M.,Gradler, U.,Bladt, F.,Friese-Hamim, M.,Knuhl, C.,Pehl, U.,Blaukat, A. Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors. Bioorg.Med.Chem.Lett. 2015 25 1597 1602 4Y7U 25767118 Structural analysis of MurU 2015-02-16 2015-03-18 Renner-Schneck, M.,Hinderberger, I.,Gisin, J.,Exner, T.,Mayer, C.,Stehle, T. Crystal Structure of the N-Acetylmuramic Acid alpha-1-Phosphate (MurNAc-alpha 1-P) Uridylyltransferase MurU, a Minimal Sugar Nucleotidyltransferase and Potential Drug Target Enzyme in Gram-negative Pathogens. J.Biol.Chem. 2015 290 10804 10813 4Y7V 25767118 Structural analysis of MurU 2015-02-16 2015-03-18 Renner-Schneck, M.,Hinderberger, I.,Gisin, J.,Exner, T.,Mayer, C.,Stehle, T. Crystal Structure of the N-Acetylmuramic Acid alpha-1-Phosphate (MurNAc-alpha 1-P) Uridylyltransferase MurU, a Minimal Sugar Nucleotidyltransferase and Potential Drug Target Enzyme in Gram-negative Pathogens. J.Biol.Chem. 2015 290 10804 10813 5AF2 25758703 Crystal structure of the C-terminal 2',5'-phosphodiesterase domain of group A rotavirus protein VP3 2015-01-16 2015-03-18 Brandmann, T.,Jinek, M. Crystal Structure of the C-Terminal 2',5'-Phosphodiesterase Domain of Group a Rotavirus Protein Vp3. Proteins 2015 83 997 0 4V15 25884707 Crystal structure of D-threonine aldolase from Alcaligenes xylosoxidans 2014-09-24 2015-03-25 Uhl, M.K.,Oberdorfer, G.,Steinkellner, G.,Riegler-Berket, L.,Mink, D.,Van Assema, F.,Schurmann, M.,Gruber, K. The Crystal Structure of D-Threonine Aldolase from Alcaligenes Xylosoxidans Provides Insight Into a Metal Ion Assisted Plp-Dependent Mechanism. Plos One 2015 10 24056 0 4ODB Crystal structure of the T1L reovirus attachment protein sigma1 in complex with Junctional Adhesion Molecule-A 2014-01-10 2015-04-01 Stettner, E.,Reiss, K.,Dietrich, M.,Stehle, T. The JAM-A binding site is conserved in reovirus sigma1: Structure of the T1L sigma1-JAM-A complex To be Published 0 0 0 0 4OY9 25849494 Crystal structure of human P-Cadherin EC1-EC2 in closed conformation 2014-02-11 2015-04-01 Dalle Vedove, A.,Lucarelli, A.P.,Nardone, V.,Matino, A.,Parisini, E. The X-ray structure of human P-cadherin EC1-EC2 in a closed conformation provides insight into the type I cadherin dimerization pathway. Acta Crystallogr.,Sect.F 2015 71 371 380 4PA8 25777153 Crystal structure of a de novo retro-aldolase catalyzing asymmetric Michael additions, with a covalently bound product analog 2014-04-07 2015-04-01 Garrabou, X.,Beck, T.,Hilvert, D. A Promiscuous De Novo Retro-Aldolase Catalyzes Asymmetric Michael Additions via Schiff Base Intermediates. Angew.Chem.Int.Ed.Engl. 2015 54 5609 5612 4XC5 25810543 CRYSTAL STRUCTURE OF THE T1L REOVIRUS ATTACHMENT PROTEIN SIGMA1 2014-12-17 2015-04-01 Stettner, E.,Dietrich, M.H.,Reiss, K.,Dermody, T.S.,Stehle, T. Structure of Serotype 1 Reovirus Attachment Protein sigma 1 in Complex with Junctional Adhesion Molecule A Reveals a Conserved Serotype-Independent Binding Epitope. J.Virol. 2015 89 6136 6140 4V33 25825488 Crystal structure of the putative polysaccharide deacetylase BA0330 from bacillus anthracis 2014-10-16 2015-04-08 Arnaouteli, S.,Giastas, P.,Andreou, A.,Tzanodaskalaki, M.,Aldridge, C.,Tzartos, S.J.,Vollmer, W.,Eliopoulos, E.,Bouriotis, V. Two Putative Polysaccharide Deacetylases are Required for Osmotic Stability and Cell Shape Maintenance in Bacillus Anthracis. J.Biol.Chem. 2015 290 13465 0 4OMJ 25987292 Crystal structure of SPF bound to 2,3-oxidosqualene 2014-01-27 2015-04-15 Christen, M.,Marcaida, M.J.,Lamprakis, C.,Aeschimann, W.,Vaithilingam, J.,Schneider, P.,Hilbert, M.,Schneider, G.,Cascella, M.,Stocker, A. Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. J.Struct.Biol. 2015 190 261 270 4OMK 25987292 Crystal structure of SPF bound to squalene 2014-01-27 2015-04-15 Christen, M.,Marcaida, M.J.,Lamprakis, C.,Aeschimann, W.,Vaithilingam, J.,Schneider, P.,Hilbert, M.,Schneider, G.,Cascella, M.,Stocker, A. Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. J.Struct.Biol. 2015 190 261 270 4WO8 25837252 The substrate-free duplicated taurocyamine kinase from Schistosoma mansoni 2014-10-15 2015-04-15 Merceron, R.,Awama, A.M.,Montserret, R.,Marcillat, O.,Gouet, P. The Substrate-free and -bound Crystal Structures of the Duplicated Taurocyamine Kinase from the Human Parasite Schistosoma mansoni. J.Biol.Chem. 2015 290 12951 12963 4X12 25855729 JC Polyomavirus genotype 3 VP1 in complex with GD1b oligosaccharide 2014-11-24 2015-04-22 Stroh, L.J.,Maginnis, M.S.,Blaum, B.S.,Nelson, C.D.,Neu, U.,Gee, G.V.,O'Hara, B.A.,Motamedi, N.,DiMaio, D.,Atwood, W.J.,Stehle, T. The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity. J.Virol. 2015 89 6364 6375 4X13 25855729 JC Polyomavirus genotype 3 VP1 in complex with LSTc pentasaccharide 2014-11-24 2015-04-22 Stroh, L.J.,Maginnis, M.S.,Blaum, B.S.,Nelson, C.D.,Neu, U.,Gee, G.V.,O'Hara, B.A.,Motamedi, N.,DiMaio, D.,Atwood, W.J.,Stehle, T. The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity. J.Virol. 2015 89 6364 6375 4X16 25855729 JC Mad-1 polyomavirus VP1 in complex with GD1a oligosaccharide 2014-11-24 2015-04-22 Stroh, L.J.,Maginnis, M.S.,Blaum, B.S.,Nelson, C.D.,Neu, U.,Gee, G.V.,O'Hara, B.A.,Motamedi, N.,DiMaio, D.,Atwood, W.J.,Stehle, T. The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity. J.Virol. 2015 89 6364 6375 4X17 25855729 JC Mad-1 polyomavirus VP1 in complex with GD1b oligosaccharide 2014-11-24 2015-04-22 Stroh, L.J.,Maginnis, M.S.,Blaum, B.S.,Nelson, C.D.,Neu, U.,Gee, G.V.,O'Hara, B.A.,Motamedi, N.,DiMaio, D.,Atwood, W.J.,Stehle, T. The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity. J.Virol. 2015 89 6364 6375 5AIE 25914052 Not4 ring domain in complex with Ubc4 2015-02-12 2015-04-29 Bhaskar, V.,Basquin, J.,Conti, E. Architecture of the Ubiquitylation Module of the Yeast Ccr4-not Complex. Structure 2015 23 921 0 4Q43 25497730 Polymerase-damaged DNA complex 2014-04-13 2015-05-06 Kottur, J.,Sharma, A.,Gore, K.R.,Narayanan, N.,Samanta, B.,Pradeepkumar, P.I.,Nair, D.T. Unique structural features in DNA polymerase IV enable efficient bypass of the N2 adduct induced by the nitrofurazone antibiotic Structure 2015 23 56 67 4Q45 25497730 DNA Polymerase- damaged DNA complex 2014-04-13 2015-05-06 Kottur, J.,Sharma, A.,Gore, K.R.,Narayanan, N.,Samanta, B.,Pradeepkumar, P.I.,Nair, D.T. Unique structural features in DNA polymerase IV enable efficient bypass of the N2 adduct induced by the nitrofurazone antibiotic Structure 2015 23 56 67 4UWX 25911102 Structure of liprin-alpha3 in complex with mDia1 Diaphanous- inhibitory domain 2014-08-15 2015-05-06 Brenig, J.,De Boor, S.,Knyphausen, P.,Kuhlmann, N.,Wroblowski, S.,Baldus, L.,Scislowski, L.,Artz, O.,Trauschies, P.,Baumann, U.,Neundorf, I.,Lammers, M. Structural and Biochemical Basis for the Inhibitory Effect of Liprin-Alpha3 on Mouse Diaphanous 1 (Mdia1) Function. J.Biol.Chem. 2015 290 14314 0 4X11 25855729 JC Polyomavirus genotype 3 VP1 in complex with GD1a oligosaccharide 2014-11-24 2015-05-06 Stroh, L.J.,Maginnis, M.S.,Blaum, B.S.,Nelson, C.D.,Neu, U.,Gee, G.V.,O'Hara, B.A.,Motamedi, N.,DiMaio, D.,Atwood, W.J.,Stehle, T. The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity. J.Virol. 2015 89 6364 6375 4TWN 25589935 Human EphA3 Kinase domain in complex with Birb796 2014-07-01 2015-05-13 Dong, J.,Zhao, H.,Zhou, T.,Spiliotopoulos, D.,Rajendran, C.,Li, X.D.,Huang, D.,Caflisch, A. Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases. Acs Med.Chem.Lett. 2015 6 79 83 4X5P 25940742 Crystal structure of FimH in complex with a benzoyl-amidophenyl alpha-D-mannopyranoside 2014-12-05 2015-05-20 Fiege, B.,Rabbani, S.,Preston, R.C.,Jakob, R.P.,Zihlmann, P.,Schwardt, O.,Jiang, X.,Maier, T.,Ernst, B. The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography. Chembiochem 2015 16 1235 1246 4X5Q 25940742 Crystal structure of FimH in complex with 5-nitro-indolinylphenyl alpha-D-mannopyranoside 2014-12-05 2015-05-20 Fiege, B.,Rabbani, S.,Preston, R.C.,Jakob, R.P.,Zihlmann, P.,Schwardt, O.,Jiang, X.,Maier, T.,Ernst, B. The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography. Chembiochem 2015 16 1235 1246 4X5R 25940742 Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative 2014-12-05 2015-05-20 Fiege, B.,Rabbani, S.,Preston, R.C.,Jakob, R.P.,Zihlmann, P.,Schwardt, O.,Jiang, X.,Maier, T.,Ernst, B. The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography. Chembiochem 2015 16 1235 1246 4TM7 29218172 Crystal structure of 6-phosphogluconolactonase from Mycobacterium smegmatis N131D mutant soaked with CuSO4 2014-05-31 2015-06-03 Fujieda, N.,Schatti, J.,Stuttfeld, E.,Ohkubo, K.,Maier, T.,Fukuzumi, S.,Ward, T.R. Enzyme repurposing of a hydrolase as an emergent peroxidase upon metal binding. Chem Sci 2015 6 4060 4065 5AH4 26045430 The sliding clamp of Mycobacterium smegmatis in complex with a natural product. 2015-02-04 2015-06-03 Kling, A.,Lukat, P.,Almeida, D.V.,Bauer, A.,Fontaine, E.,Sordello, S.,Zaburannyi, N.,Herrmann, J.,Wenzel, S.C.,Konig, C.,Ammerman, N.C.,Barrio, M.B.,Borchers, K.,Bordon-Pallier, F.,Bronstrup, M.,Courtemanche, G.,Gerlitz, M.,Geslin, M.,Hammann, P.,Heinz, D.W.,Hoffmann, H.,Klieber, S.,Kohlmann, M.,Kurz, M.,Lair, C.,Matter, H.,Nuermberger, E.,Tyagi, S.,Fraisse, L.,Grosset, J.H.,Lagrange, S.,Muller, R. Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science 2015 348 1106 0 5AK9 26045557 THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA IN THE PRESENCE OF 2MM MN 2015-03-02 2015-06-17 Molina, R.,Marcaida, M.J.,Redondo, P.,Marenchino, M.,Duchateau, P.,D'Abramo, M.,Montoya, G.,Prieto, J. Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem. 2015 290 18534 0 5AKF 26045557 THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA NICKED IN THE CODING STRAND A AND IN THE PRESENCE OF 2MM MN 2015-03-03 2015-06-17 Molina, R.,Marcaida, M.J.,Redondo, P.,Marenchino, M.,Duchateau, P.,D'Abramo, M.,Montoya, G.,Prieto, J. Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem. 2015 290 18534 0 5AKN 26045557 THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA NICKED IN THE non-CODING STRAND B AND IN THE PRESENCE OF 2MM MN 2015-03-04 2015-06-17 Molina, R.,Marcaida, M.J.,Redondo, P.,Marenchino, M.,Duchateau, P.,D'Abramo, M.,Montoya, G.,Prieto, J. Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem. 2015 290 18534 0 4TPZ 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p F145W (NN2) 2014-06-10 2015-06-24 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4TQ7 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p Q93E (NN10) 2014-06-10 2015-06-24 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4X43 26121966 Structure of proline-free E. coli Thioredoxin 2014-12-02 2015-06-24 Roderer, D.J.,Scharer, M.A.,Rubini, M.,Glockshuber, R. Acceleration of protein folding by four orders of magnitude through a single amino acid substitution. Sci Rep 2015 5 11840 11840 3X0F 26116703 Crystal structure of the ectodomain of mouse CD81 large extracellular loop (mCD81-LEL) 2014-10-14 2015-07-01 Yang, W.,Zhang, M.,Chi, X.,Liu, X.,Qin, B.,Cui, S. An intramolecular bond at cluster of differentiation 81 ectodomain is important for hepatitis C virus entry. Faseb J. 2015 29 4214 4226 4TS8 Crystal structure of the bromodomain of human CREBBP in complex with XZ08 2014-06-18 2015-07-01 Dong, J.,Gartenmann, L.,Spiliotopoulos, D.,Caflisch, A. Crystal structure of the bromodomain of human CREBBP in complex with XZ08 To Be Published 0 0 0 0 4TTX 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p variant G94C K146C (NN19) 2014-06-23 2015-07-01 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4TTY 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p G94D F145W Q147R (NN25) 2014-06-23 2015-07-01 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4TTZ 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p variant G94E F145W Q147K (NN26) 2014-06-23 2015-07-01 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4UBA 25961323 Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) 2014-08-12 2015-07-01 Guerra, B.,Bischoff, N.,Bdzhola, V.G.,Yarmoluk, S.M.,Issinger, O.G.,Golub, A.G.,Niefind, K. A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures. Acs Chem.Biol. 2015 10 1654 1660 4URE 26488297 Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol Dehydrogenase from Aromatoleum aromaticum EbN1 2014-06-28 2015-07-08 Busing, I.,Hoffken, H.W.,Breuer, M.,Wohlbrand, L.,Hauer, B.,Rabus, R. Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1. J.Mol.Microbiol.Biotechnol. 2015 25 327 0 4URF 26488297 Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol Dehydrogenase from Aromatoleum aromaticum EbN1 2014-06-28 2015-07-08 Busing, I.,Hoffken, H.W.,Breuer, M.,Wohlbrand, L.,Hauer, B.,Rabus, R. Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1. J.Mol.Microbiol.Biotechnol. 2015 25 327 0 4WJX 26143917 Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution 2014-10-01 2015-07-08 Fadel, F.,Zhao, Y.,Cachau, R.,Cousido-Siah, A.,Ruiz, F.X.,Harlos, K.,Howard, E.,Mitschler, A.,Podjarny, A. New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM Acta Crystallogr.,Sect.D 2015 71 1455 1470 4WK9 26143917 Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution 2014-10-02 2015-07-08 Fadel, F.,Zhao, Y.,Cachau, R.,Cousido-Siah, A.,Ruiz, F.X.,Harlos, K.,Howard, E.,Mitschler, A.,Podjarny, A. New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM. Acta Crystallogr.,Sect.D 2015 71 1455 1470 4WKA 26143917 Crystal structure of human chitotriosidase-1 catalytic domain at 0.95 A resolution 2014-10-02 2015-07-08 Fadel, F.,Zhao, Y.,Cachau, R.,Cousido-Siah, A.,Ruiz, F.X.,Harlos, K.,Howard, E.,Mitschler, A.,Podjarny, A. New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM. Acta Crystallogr.,Sect.D 2015 71 1455 1470 4WKF 26143917 Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) at 1.10 A resolution 2014-10-02 2015-07-08 Fadel, F.,Zhao, Y.,Cachau, R.,Cousido-Siah, A.,Ruiz, F.X.,Harlos, K.,Howard, E.,Mitschler, A.,Podjarny, A. New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM. Acta Crystallogr.,Sect.D 2015 71 1455 1470 4WKH 26143917 Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution 2014-10-02 2015-07-08 Fadel, F.,Zhao, Y.,Cachau, R.,Cousido-Siah, A.,Ruiz, F.X.,Harlos, K.,Howard, E.,Mitschler, A.,Podjarny, A. New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM. Acta Crystallogr.,Sect.D 2015 71 1455 1470 5A5Z 25815530 Approved Drugs Containing Thiols as Inhibitors of Metallo-beta- lactamases: Strategy To Combat Multidrug-Resistant Bacteria 2015-06-23 2015-07-08 Klingler, F.M.,Wichelhaus, T.A.,Frank, D.,Cuesta-Bernal, J.,El-Delik, J.,Muller, H.F.,Sjuts, H.,Gottig, S.,Koenigs, A.,Pos, K.M.,Pogoryelov, D.,Proschak, E. Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria. J. Med. Chem. 2015 58 3626 3630 5C7N 27167503 Crystal structure of the human BRPF1 bromodomain in complex with Bromosporine 2015-06-24 2015-07-08 Zhu, J.,Caflisch, A. Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem. 2016 59 5555 5561 4QXI 25919404 Crystal structure of human AR complexed with NADP+ and AK198 2014-07-21 2015-07-22 Fanfrlik, J.,Ruiz, F.X.,Kadlcikova, A.,Rezac, J.,Cousido-Siah, A.,Mitschler, A.,Haldar, S.,Lepsik, M.,Kolar, M.H.,Majer, P.,Podjarny, A.D.,Hobza, P. The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. Acs Chem.Biol. 2015 10 1637 1642 4WT4 26237510 The C-terminal domain of Rubisco Accumulation Factor 1 from Arabidopsis thaliana, crystal form I 2014-10-29 2015-07-22 Hauser, T.,Bhat, J.Y.,Milicic, G.,Wendler, P.,Hartl, F.U.,Bracher, A.,Hayer-Hartl, M. Structure and mechanism of the Rubisco-assembly chaperone Raf1. Nat.Struct.Mol.Biol. 2015 22 720 728 5A4A 26190108 Crystal structure of the OSK domain of Drosophila Oskar 2015-06-05 2015-07-22 Jeske, M.,Bordi, M.,Glatt, S.,Muller, S.,Rybin, V.,Muller, C.W.,Ephrussi, A. The Crystal Structure of the Drosophila Germline Inducer Oskar Identifies Two Domains with Distinct Vasa Helicase-and RNA-Binding Activities. Cell Rep. 2015 12 587 0 5AKC 26163658 MutS in complex with the N-terminal domain of MutL - crystal form 2 2015-03-03 2015-07-22 Groothuizen, F.S.,Winkler, I.,Cristovao, M.,Fish, A.,Winterwerp, H.H.,Reumer, A.,Marx, A.D.,Hermans, N.,Nicholls, R.A.,Murshudov, G.N.,Lebbink, J.H.,Friedhoff, P.,Sixma, T.K. MutS/MutL crystal structure reveals that the MutS sliding clamp loads MutL onto DNA. Elife 2015 4 0 0 5AKD 26163658 MutS in complex with the N-terminal domain of MutL - crystal form 3 2015-03-03 2015-07-22 Groothuizen, F.S.,Winkler, I.,Cristovao, M.,Fish, A.,Winterwerp, H.H.,Reumer, A.,Marx, A.D.,Hermans, N.,Nicholls, R.A.,Murshudov, G.N.,Lebbink, J.H.,Friedhoff, P.,Sixma, T.K. MutS/MutL crystal structure reveals that the MutS sliding clamp loads MutL onto DNA. Elife 2015 4 0 0 4R7N 26013163 Fab C2E3 2014-08-28 2015-07-29 Loyau, J.,Didelot, G.,Malinge, P.,Ravn, U.,Magistrelli, G.,Depoisier, J.F.,Pontini, G.,Poitevin, Y.,Kosco-Vilbois, M.,Fischer, N.,Thore, S.,Rousseau, F. Robust Antibody-Antigen Complexes Prediction Generated by Combining Sequence Analyses, Mutagenesis, In Vitro Evolution, X-ray Crystallography and In Silico Docking. J.Mol.Biol. 2015 427 2647 2662 4U2I 26999736 N-terminal domain of C. Rheinhardtii SAS-6 homolog bld12p Q93E G94D K146R Q147R (NN23) 2014-07-17 2015-07-29 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4U2J 26999736 N-terminal domain of C. Reinhardtii SAS-6 homolog bld12p variant Q93E F145W (NN27) 2014-07-17 2015-07-29 Hilbert, M.,Noga, A.,Frey, D.,Hamel, V.,Guichard, P.,Kraatz, S.H.,Pfreundschuh, M.,Hosner, S.,Fluckiger, I.,Jaussi, R.,Wieser, M.M.,Thieltges, K.M.,Deupi, X.,Muller, D.J.,Kammerer, R.A.,Gonczy, P.,Hirono, M.,Steinmetz, M.O. SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture. Nat.Cell Biol. 2016 18 393 403 4YYP 26188084 Crystal structure of human PLK4-PB3 in complex with STIL-CC 2015-03-24 2015-07-29 Arquint, C.,Gabryjonczyk, A.M.,Imseng, S.,Bohm, R.,Sauer, E.,Hiller, S.,Nigg, E.A.,Maier, T. STIL binding to Polo-box 3 of PLK4 regulates centriole duplication. Elife 2015 4 0 0 4U49 Crystal structure of Pectate Lyase Pel3 from Pectobacterium carotovorum with two monomers in the A.U 2014-07-23 2015-08-05 Ballut, L.,Gouet, P.,Shevchik, V.E.,Pineau, C.,Guschinskaya, N. Crystal structure of Pectate Lyase Pel3 from Pectobacterium carotovorum with one monomer in the A.U To Be Published 0 0 0 0 4U60 26302170 Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in complex with GM1 oligosaccharide 2014-07-26 2015-08-05 Stroh, L.J.,Gee, G.V.,Blaum, B.S.,Dugan, A.S.,Feltkamp, M.C.,Atwood, W.J.,Stehle, T. Trichodysplasia spinulosa-Associated Polyomavirus Uses a Displaced Binding Site on VP1 to Engage Sialylated Glycolipids. Plos Pathog. 2015 11 0 0 4WNJ 26249340 Crystal structure of Transthyretin-quercetin complex 2014-10-13 2015-08-05 Cianci, M.,Folli, C.,Zonta, F.,Florio, P.,Berni, R.,Zanotti, G. Structural evidence for asymmetric ligand binding to transthyretin. Acta Crystallogr.,Sect.D 2015 71 1582 1592 4WNS 26249340 Crystal structure of Transthyretin complexed with pterostilbene 2014-10-14 2015-08-05 Cianci, M.,Folli, C.,Zonta, F.,Florio, P.,Berni, R.,Zanotti, G. Structural evidence for asymmetric ligand binding to transthyretin. Acta Crystallogr.,Sect.D 2015 71 1582 1592 4WO0 26249340 Crystal structure of transthyretin in complex with apigenin 2014-10-15 2015-08-05 Cianci, M.,Folli, C.,Zonta, F.,Florio, P.,Berni, R.,Zanotti, G. Structural evidence for asymmetric ligand binding to transthyretin. Acta Crystallogr.,Sect.D 2015 71 1582 1592 4XFW 26249690 Crystal structure of the monoclinic form of alpha-carbonic anhydrase from the human pathogen Helicobacter pylori 2014-12-29 2015-08-05 Compostella, M.E.,Berto, P.,Vallese, F.,Zanotti, G. Structure of alpha-carbonic anhydrase from the human pathogen Helicobacter pylori. Acta Crystallogr.,Sect.F 2015 71 1005 1011 5A0P 26211609 Apo-structure of metalloprotease Zmp1 from Clostridium difficile 2015-04-22 2015-08-05 Schacherl, M.,Pichlo, C.,Neundorf, I.,Baumann, U. Structural Basis of Proline-Proline Peptide Bond Specificity of the Metalloprotease Zmp1 Implicated in Motility of Clostridium Difficile. Structure 2015 23 1632 0 5A0R 26211609 Product peptide-bound structure of metalloprotease Zmp1 variant E143A from Clostridium difficile 2015-04-22 2015-08-05 Schacherl, M.,Pichlo, C.,Neundorf, I.,Baumann, U. Structural Basis of Proline-Proline Peptide Bond Specificity of the Metalloprotease Zmp1 Implicated in Motility of Clostridium Difficile. Structure 2015 23 1632 0 5A0S 26211609 Apo-structure of metalloprotease Zmp1 variant E143A from Clostridium difficile 2015-04-22 2015-08-05 Schacherl, M.,Pichlo, C.,Neundorf, I.,Baumann, U. Structural Basis of Proline-Proline Peptide Bond Specificity of the Metalloprotease Zmp1 Implicated in Motility of Clostridium Difficile. Structure 2015 23 1632 0 5A0X 26211609 Substrate peptide-bound structure of metalloprotease Zmp1 variant E143AY178F from Clostridium difficile 2015-04-23 2015-08-05 Schacherl, M.,Pichlo, C.,Neundorf, I.,Baumann, U. Structural Basis of Proline-Proline Peptide Bond Specificity of the Metalloprotease Zmp1 Implicated in Motility of Clostridium Difficile. Structure 2015 23 1632 0 5A65 26221030 Crystal structure of mouse thiamine triphosphatase in complex with thiamine diphosphate, orthophosphate and magnesium ions. 2015-06-24 2015-08-05 Martinez, J.,Truffault, V.,Hothorn, M. Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes. J.Biol.Chem. 2015 290 23348 0 5A67 26221030 Crystal structure of AtTTM3 in complex with tripolyphosphate and manganese ion (form B) 2015-06-24 2015-08-05 Martinez, J.,Truffault, V.,Hothorn, M. Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes. J.Biol.Chem. 2015 290 23348 0 5C0Y 26222026 Crystal structure of the Rrp6 catalytic domain bound to poly(U) RNA 2015-06-12 2015-08-05 Makino, D.L.,Schuch, B.,Stegmann, E.,Baumgartner, M.,Basquin, C.,Conti, E. RNA degradation paths in a 12-subunit nuclear exosome complex. Nature 2015 524 54 58 4UJ3 26258637 Crystal structure of human Rab11-Rabin8-FIP3 2015-04-08 2015-08-12 Vetter, M.,Stehle, R.,Basquin, C.,Lorentzen, E. Structure of Rab11-Fip3-Rabin8 Reveals Simultaneous Binding of Fip3 and Rabin8 Effectors to Rab11. Nat.Struct.Mol.Biol. 2015 22 695 0 4XB6 26280334 Structure of the E. coli C-P lyase core complex 2014-12-16 2015-08-19 Seweryn, P.,Van, L.B.,Kjeldgaard, M.,Russo, C.J.,Passmore, L.A.,Hove-Jensen, B.,Jochimsen, B.,Brodersen, D.E. Structural insights into the bacterial carbon-phosphorus lyase machinery. Nature 2015 525 68 72 4Y28 26076232 The structure of plant photosystem I super-complex at 2.8 angstrom resolution. 2015-02-09 2015-08-19 Mazor, Y.,Borovikova, A.,Nelson, N. The structure of plant photosystem I super-complex at 2.8 angstrom resolution. Elife 2015 4 0 0 4Z6M 26267790 Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum at 1.35 Ang resolution 2015-04-06 2015-08-26 Kovaleva, E.G.,Rogers, M.S.,Lipscomb, J.D. Structural Basis for Substrate and Oxygen Activation in Homoprotocatechuate 2,3-Dioxygenase: Roles of Conserved Active Site Histidine 200. Biochemistry 2015 54 5329 5339 4Z6S 26267790 Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.42 Ang resolution 2015-04-06 2015-08-26 Kovaleva, E.G.,Rogers, M.S.,Lipscomb, J.D. Structural Basis for Substrate and Oxygen Activation in Homoprotocatechuate 2,3-Dioxygenase: Roles of Conserved Active Site Histidine 200. Biochemistry 2015 54 5329 5339 4WU8 25916851 Structure of trPtNAP-NCP145 2014-10-31 2015-09-02 Chua, E.Y.,Davey, G.E.,Chin, C.F.,Droge, P.,Ang, W.H.,Davey, C.A. Stereochemical control of nucleosome targeting by platinum-intercalator antitumor agents. Nucleic Acids Res. 2015 43 5284 5296 4WU9 25916851 Structure of cisPtNAP-NCP145 2014-10-31 2015-09-02 Chua, E.Y.,Davey, G.E.,Chin, C.F.,Droge, P.,Ang, W.H.,Davey, C.A. Stereochemical control of nucleosome targeting by platinum-intercalator antitumor agents. Nucleic Acids Res. 2015 43 5284 5296 5BOX 26299937 Structure of TrmBL2, an archaeal chromatin protein, shows a novel mode of DNA binding. 2015-05-27 2015-09-02 Ahmad, M.U.,Waege, I.,Hausner, W.,Thomm, M.,Boos, W.,Diederichs, K.,Welte, W. Structural Insights into Nonspecific Binding of DNA by TrmBL2, an Archaeal Chromatin Protein. J.Mol.Biol. 2015 427 3216 3229 5BPI 26299937 Structure of TrmBL2, an archaeal chromatin protein, shows a novel mode of DNA binding. 2015-05-28 2015-09-02 Ahmad, M.U.,Waege, I.,Hausner, W.,Thomm, M.,Boos, W.,Diederichs, K.,Welte, W. Structural Insights into Nonspecific Binding of DNA by TrmBL2, an Archaeal Chromatin Protein. J.Mol.Biol. 2015 427 3216 3229 5BQT 26299937 Structure of TrmBL2, an archaeal chromatin protein, shows a novel mode of DNA binding. 2015-05-29 2015-09-02 Ahmad, M.U.,Waege, I.,Hausner, W.,Thomm, M.,Boos, W.,Diederichs, K.,Welte, W. Structural Insights into Nonspecific Binding of DNA by TrmBL2, an Archaeal Chromatin Protein. J.Mol.Biol. 2015 427 3216 3229 4YW6 26295304 Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA 2015-03-20 2015-09-09 Visini, R.,Jin, X.,Bergmann, M.,Michaud, G.,Pertici, F.,Fu, O.,Pukin, A.,Branson, T.R.,Thies-Weesie, D.M.,Kemmink, J.,Gillon, E.,Imberty, A.,Stocker, A.,Darbre, T.,Pieters, R.J.,Reymond, J.L. Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA. Acs Chem.Biol. 2015 10 2455 2462 4YW7 26295304 Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA 2015-03-20 2015-09-09 Visini, R.,Jin, X.,Bergmann, M.,Michaud, G.,Pertici, F.,Fu, O.,Pukin, A.,Branson, T.R.,Thies-Weesie, D.M.,Kemmink, J.,Gillon, E.,Imberty, A.,Stocker, A.,Darbre, T.,Pieters, R.J.,Reymond, J.L. Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA. Acs Chem.Biol. 2015 10 2455 2462 4YWA 26295304 Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA 2015-03-20 2015-09-09 Visini, R.,Jin, X.,Bergmann, M.,Michaud, G.,Pertici, F.,Fu, O.,Pukin, A.,Branson, T.R.,Thies-Weesie, D.M.,Kemmink, J.,Gillon, E.,Imberty, A.,Stocker, A.,Darbre, T.,Pieters, R.J.,Reymond, J.L. Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA. Acs Chem.Biol. 2015 10 2455 2462 5A2V 26319014 Crystal structure of mtPAP in Apo form 2015-05-26 2015-09-09 Lapkouski, M.,Hallberg, B.M. Structure of Mitochondrial Poly(A) RNA Polymerase Reveals the Structural Basis for Dimerization, ATP Selectivity and the Spax4 Disease Phenotype. Nucleic Acids Res. 2015 43 9065 0 5A30 26319014 Crystal structure of mtPAP N472D mutant in complex with ATPgammaS 2015-05-26 2015-09-09 Lapkouski, M.,Hallberg, B.M. Structure of Mitochondrial Poly(A) RNA Polymerase Reveals the Structural Basis for Dimerization, ATP Selectivity and the Spax4 Disease Phenotype. Nucleic Acids Res. 2015 43 9065 0 5AE1 26322624 Ether Lipid-Generating Enzyme AGPS in complex with inhibitor ZINC69435460 2015-08-25 2015-09-09 Piano, V.,Benjamin, D.I.,Valente, S.,Nenci, S.,Marrocco, B.,Mai, A.,Aliverti, A.,Nomura, D.K.,Mattevi, A. Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents. Acs Chem.Biol. 2015 10 2589 0 5CQU Monoclinic Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry 2015-07-22 2015-09-09 Swider, R.,Maslyk, M.,Zapico, J.M.,Coderch, C.,Panchuk, R.,Skorokhyd, N.,Schnitzler, A.,Niefind, K.,de Pascual-Teresa, B.,Ramos, A. Synthesis, Biological Activity and Structural Study of New Benzotriazole-Based Protein Kinase CK2 Inhibitors Rsc Adv 2015 5 72482 72494 5CQW Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry 2015-07-22 2015-09-09 Swider, R.,Maslyk, M.,Zapico, J.M.,Coderch, C.,Panchuk, R.,Skorokhyd, N.,Schnitzler, A.,Niefind, K.,de Pascual-Teresa, B.,Ramos, A. Synthesis, Biological Activity and Structural Study of New Benzotriazole-Based Protein Kinase CK2 Inhibitors Rsc Adv 2015 5 72482 72494 5D5R 26359336 Horse-heart myoglobin - deoxy state 2015-08-11 2015-09-16 Barends, T.R.,Foucar, L.,Ardevol, A.,Nass, K.,Aquila, A.,Botha, S.,Doak, R.B.,Falahati, K.,Hartmann, E.,Hilpert, M.,Heinz, M.,Hoffmann, M.C.,Kofinger, J.,Koglin, J.E.,Kovacsova, G.,Liang, M.,Milathianaki, D.,Lemke, H.T.,Reinstein, J.,Roome, C.M.,Shoeman, R.L.,Williams, G.J.,Burghardt, I.,Hummer, G.,Boutet, S.,Schlichting, I. Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science 2015 350 445 450 4R71 26578560 Structure of the Qbeta holoenzyme complex in the P1211 crystal form 2014-08-26 2015-09-23 Gytz, H.,Mohr, D.,Seweryn, P.,Yoshimura, Y.,Kutlubaeva, Z.,Dolman, F.,Chelchessa, B.,Chetverin, A.B.,Mulder, F.A.,Brodersen, D.E.,Knudsen, C.R. Structural basis for RNA-genome recognition during bacteriophage Q beta replication. Nucleic Acids Res. 2015 43 10893 10906 5ADZ 26322624 Ether Lipid-Generating Enzyme AGPS in complex with inhibitor 1a 2015-08-25 2015-09-23 Piano, V.,Benjamin, D.I.,Valente, S.,Nenci, S.,Marrocco, B.,Mai, A.,Aliverti, A.,Nomura, D.K.,Mattevi, A. Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents. Acs Chem.Biol. 2015 10 2589 0 5CU5 26381406 Crystal structure of ERAP2 without catalytic Zn(II) atom 2015-07-24 2015-09-23 Mpakali, A.,Giastas, P.,Mathioudakis, N.,Mavridis, I.M.,Saridakis, E.,Stratikos, E. Structural Basis for Antigenic Peptide Recognition and Processing by Endoplasmic Reticulum (ER) Aminopeptidase 2. J.Biol.Chem. 2015 290 26021 26032 4UXZ 26673816 Structure of delta7-DgkA-syn in 7.9 MAG to 2.18 angstrom resolution 2014-08-27 2015-09-30 Li, D.,Stansfeld, P.J.,Sansom, M.S.P.,Keogh, A.,Vogeley, L.,Howe, N.,Lyons, J.A.,Aragao, D.,Fromme, P.,Fromme, R.,Basu, S.,Grotjohann, I.,Kupitz, C.,Rendek, K.,Weierstall, U.,Zatsepin, N.A.,Cherezov, V.,Liu, W.,Bandaru, S.,English, N.J.,Gati, C.,Barty, A.,Yefanov, O.,Chapman, H.N.,Diederichs, K.,Messerschmidt, M.,Boutet, S.,Williams, G.J.,Marvin Seibert, M.,Caffrey, M. Ternary Structure Reveals Mechanism of a Membrane Diacylglycerol Kinase. Nat.Commun. 2015 6 10140 0 5AAW 26189681 Structure of a redesigned cross-reactive antibody to dengue virus with increased in vivo potency 2015-07-30 2015-09-30 Robinson, L.N.,Tharakaraman, K.,Rowley, K.J.,Costa, V.V.,Chan, K.R.,Wong, Y.H.,Ong, L.C.,Tan, H.C.,Koch, T.,Cain, D.,Kirloskar, R.,Viswanathan, K.,Liew, C.W.,Tissire, H.,Ramakrishnan, B.,Myette, J.R.,Babcock, G.J.,Sasisekharan, V.,Alonso, S.,Chen, J.,Lescar, J.,Shriver, Z.,Ooi, E.E.,Sasisekharan, R. Structure-Guided Design of an Anti-Dengue Antibody Directed to a Non-Immunodominant Epitope. Cell(Cambridge,Mass.) 2015 162 493 0 5AB2 26381406 Crystal structure of aminopeptidase ERAP2 with ligand 2015-07-31 2015-09-30 Mpakali, A.,Giastas, P.,Mathioudakis, N.,Mavridis, I.M.,Saridakis, E.,Stratikos, E. Structural Basis for Antigenic Peptide Recognition and Processing by Endoplasmic Reticulum (Er) Aminopeptidase 2. J.Biol.Chem. 2015 290 26021 0 5BNJ 26502155 CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one 2015-05-26 2015-10-14 Dale, T.,Clarke, P.A.,Esdar, C.,Waalboer, D.,Adeniji-Popoola, O.,Ortiz-Ruiz, M.J.,Mallinger, A.,Samant, R.S.,Czodrowski, P.,Musil, D.,Schwarz, D.,Schneider, K.,Stubbs, M.,Ewan, K.,Fraser, E.,TePoele, R.,Court, W.,Box, G.,Valenti, M.,de Haven Brandon, A.,Gowan, S.,Rohdich, F.,Raynaud, F.,Schneider, R.,Poeschke, O.,Blaukat, A.,Workman, P.,Schiemann, K.,Eccles, S.A.,Wienke, D.,Blagg, J. A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease. Nat.Chem.Biol. 2015 11 973 980 5D70 26406987 Crystal structure of MOR03929, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF 2015-08-13 2015-10-14 Eylenstein, R.,Weinfurtner, D.,Hartle, S.,Strohner, R.,Bottcher, J.,Augustin, M.,Ostendorp, R.,Steidl, S. Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody. Mabs 2016 8 176 186 4PFA Crystal structure of M. tuberculosis in complex with BTO - covalent adduct 2014-04-28 2015-10-21 Neres, J.,Cole, S. Crystal structure of M. tuberculosis in complex with BTO To be published 0 0 0 0 4PFD Crystal structure of M. tuberculosis in complex with a cBT - non-covalent adduct 2014-04-28 2015-10-21 Neres, J.,Cole, S. Crystal structure of M. tuberculosis in complex with a cBT To be published 0 0 0 0 5CR1 26468275 Crystal structure of TTR/resveratrol/T4 complex 2015-07-22 2015-10-21 Florio, P.,Folli, C.,Cianci, M.,Del Rio, D.,Zanotti, G.,Berni, R. Transthyretin Binding Heterogeneity and Anti-amyloidogenic Activity of Natural Polyphenols and Their Metabolites. J.Biol.Chem. 2015 290 29769 29780 5E74 26982797 Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH50 2015-10-11 2015-10-21 Unzue, A.,Zhao, H.,Lolli, G.,Dong, J.,Zhu, J.,Zechner, M.,Dolbois, A.,Caflisch, A.,Nevado, C. The ""Gatekeeper"" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains. J. Med. Chem. 2016 59 3087 3097 5FJH Crystal structure of human JMJD2C catalytic domain in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino) -2-oxoethyl)amino)methyl)isonicotinic acid 2015-10-09 2015-10-21 Cecatiello, V.,Pasqualato, S. Crystal Structures of Human Jmjd2C Catalytic Domain Bound to Inhibitors To be Published 0 0 0 0 5FJK Crystal structure of human JMJD2C catalytic domain in complex 6-ethyl- 5-methyl-7-oxo-4,7-dihydropyrazolo(1,5-a)pyrimidine-3-carbonitrile 2015-10-09 2015-10-21 Cecatiello, V.,Pasqualato, S. Crystal Structures of Human Jmjd2C Catalytic Domain Bound to Inhibitors To be Published 0 0 0 0 4P8H Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a 2014-03-31 2015-10-28 Neres, J.,Cole, S.T. Non-mutagenic Nitrobenzothiazoles as Novel Anti-tubercular Agents: A Balance between Potency and Electron Affinity To Be Published 0 0 0 0 5CPU 26474293 Crystal structure of murine polyomavirus PTA strain VP1 2015-07-21 2015-10-28 Buch, M.H.,Liaci, A.M.,O'Hara, S.D.,Garcea, R.L.,Neu, U.,Stehle, T. Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. Plos Pathog. 2015 11 0 0 5CPW 26474293 Crystal structure of murine polyomavirus PTA strain VP1 in complex with the GT1a glycan 2015-07-21 2015-10-28 Buch, M.H.,Liaci, A.M.,O'Hara, S.D.,Garcea, R.L.,Neu, U.,Stehle, T. Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. Plos Pathog. 2015 11 0 0 5CPY 26474293 Crystal structure of murine polyomavirus PTA strain VP1 in complex with the GD1a glycan 2015-07-21 2015-10-28 Buch, M.H.,Liaci, A.M.,O'Hara, S.D.,Garcea, R.L.,Neu, U.,Stehle, T. Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. Plos Pathog. 2015 11 0 0 5CPZ 26474293 Crystal structure of murine polyomavirus RA strain VP1 in complex with the GT1a glycan 2015-07-21 2015-10-28 Buch, M.H.,Liaci, A.M.,O'Hara, S.D.,Garcea, R.L.,Neu, U.,Stehle, T. Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. Plos Pathog. 2015 11 0 0 5CQ0 26474293 Crystal structure of murine polyomavirus RA strain VP1 in complex with the GD1a glycan 2015-07-21 2015-10-28 Buch, M.H.,Liaci, A.M.,O'Hara, S.D.,Garcea, R.L.,Neu, U.,Stehle, T. Structural and Functional Analysis of Murine Polyomavirus Capsid Proteins Establish the Determinants of Ligand Recognition and Pathogenicity. Plos Pathog. 2015 11 0 0 5CSE 29896353 Streptavidin-S112Y-K121E Complexed with Palladium-Containing Biotin Ligand 2015-07-23 2015-11-04 Chatterjee, A.,Mallin, H.,Klehr, J.,Vallapurackal, J.,Finke, A.D.,Vera, L.,Marsh, M.,Ward, T.R. An enantioselective artificial Suzukiase based on the biotin-streptavidin technology. Chem Sci 2016 7 673 677 5AOX 26585389 Human Alu RNA retrotransposition complex in the ribosome-stalling conformation 2015-09-12 2015-11-11 Ahl, V.,Keller, H.,Schmidt, S.,Weichenrieder, O. Retrotransposition and Crystal Structure of an Alu Rnp in the Ribosome-Stalling Conformation. Mol.Cell 2015 60 715 0 5CSF 26527685 S100B-RSK1 crystal structure A 2015-07-23 2015-11-11 Gogl, G.,Alexa, A.,Kiss, B.,Katona, G.,Kovacs, M.,Bodor, A.,Remenyi, A.,Nyitray, L. Structural Basis of Ribosomal S6 Kinase 1 (RSK1) Inhibition by S100B Protein: MODULATION OF THE EXTRACELLULAR SIGNAL-REGULATED KINASE (ERK) SIGNALING CASCADE IN A CALCIUM-DEPENDENT WAY. J.Biol.Chem. 2016 291 11 27 4XZI 26549844 Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 2015-02-04 2015-11-18 Ruiz, F.X.,Cousido-Siah, A.,Porte, S.,Dominguez, M.,Crespo, I.,Rechlin, C.,Mitschler, A.,de Lera, A.R.,Martin, M.J.,de la Fuente, J.A.,Klebe, G.,Pares, X.,Farres, J.,Podjarny, A. Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem 2015 10 1989 2003 4XZM 26549844 Crystal structure of the methylated wild-type AKR1B10 holoenzyme 2015-02-04 2015-11-18 Ruiz, F.X.,Cousido-Siah, A.,Porte, S.,Dominguez, M.,Crespo, I.,Rechlin, C.,Mitschler, A.,de Lera, A.R.,Martin, M.J.,de la Fuente, J.A.,Klebe, G.,Pares, X.,Farres, J.,Podjarny, A. Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem 2015 10 1989 2003 4XZN 26549844 Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme 2015-02-04 2015-11-18 Ruiz, F.X.,Cousido-Siah, A.,Porte, S.,Dominguez, M.,Crespo, I.,Rechlin, C.,Mitschler, A.,de Lera, A.R.,Martin, M.J.,de la Fuente, J.A.,Klebe, G.,Pares, X.,Farres, J.,Podjarny, A. Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem 2015 10 1989 2003 4Y27 25941362 E.coli 23S Sarcin-Ricil Loop, modified with a 2-Me on G2661 and a methylphosphonate on A2662 2015-02-09 2015-11-18 Koch, M.,Flur, S.,Kreutz, C.,Ennifar, E.,Micura, R.,Polacek, N. Role of a ribosomal RNA phosphate oxygen during the EF-G-triggered GTP hydrolysis. Proc.Natl.Acad.Sci.USA 2015 112 0 0 4Z3K 26565027 Human sepiapterin reductase in complex with the cofactor NADP+ and the trypthophan metabolite xanthurenic acid 2015-03-31 2015-11-18 Haruki, H.,Hovius, R.,Pedersen, M.G.,Johnsson, K. Tetrahydrobiopterin Biosynthesis as a Potential Target of the Kynurenine Pathway Metabolite Xanthurenic Acid. J.Biol.Chem. 2016 291 652 657 5AOR 26545078 Structure of MLE RNA ADP AlF4 complex 2015-09-11 2015-11-18 Prabu, J.R.,Muller, M.,Thomae, A.W.,Schussler, S.,Bonneau, F.,Becker, P.B.,Conti, E. Structure of the RNA Helicase Mle Reveals the Molecular Mechanisms for Uridine Specificity and RNA-ATP Coupling. Mol.Cell 2015 60 487 0 4Z0G 26558346 Structure of the IMPDH from Ashbya gossypii bound to GMP 2015-03-26 2015-11-25 Buey, R.M.,Ledesma-Amaro, R.,Velazquez-Campoy, A.,Balsera, M.,Chagoyen, M.,de Pereda, J.M.,Revuelta, J.L. Guanine nucleotide binding to the Bateman domain mediates the allosteric inhibition of eukaryotic IMP dehydrogenases. Nat Commun 2015 6 8923 8923 4Z87 26558346 Structure of the IMP dehydrogenase from Ashbya gossypii bound to GDP 2015-04-08 2015-11-25 Buey, R.M.,Ledesma-Amaro, R.,Velazquez-Campoy, A.,Balsera, M.,Chagoyen, M.,de Pereda, J.M.,Revuelta, J.L. Guanine nucleotide binding to the Bateman domain mediates the allosteric inhibition of eukaryotic IMP dehydrogenases. Nat Commun 2015 6 8923 8923 5D21 26416170 Multivalency Effects in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting Lectin LecA 2015-08-05 2015-11-25 Bergmann, M.,Michaud, G.,Visini, R.,Jin, X.,Gillon, E.,Stocker, A.,Imberty, A.,Darbre, T.,Reymond, J.L. Multivalency effects on Pseudomonas aeruginosa biofilm inhibition and dispersal by glycopeptide dendrimers targeting lectin LecA. Org.Biomol.Chem. 2016 14 138 148 5DTO 26578813 Dengue virus full length NS5 complexed with viral Cap 0-RNA and SAH 2015-09-18 2015-11-25 Zhao, Y.,Soh, T.S.,Lim, S.P.,Chung, K.Y.,Swaminathan, K.,Vasudevan, S.G.,Shi, P.-Y.,Lescar, J.,Luo, D. Molecular basis for specific viral RNA recognition and 2'-O-ribose methylation by the dengue virus nonstructural protein 5 (NS5) Proc.Natl.Acad.Sci.USA 2015 112 14834 14839 5CE5 26573720 Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5 2015-07-06 2015-12-02 Timucin, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Sezerman, O.U. Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5. Proteins 2016 84 129 142 5D7N 26625292 Crystal structure of human Sirt3 at an improved resolution 2015-08-14 2015-12-02 Rumpf, T.,Gerhardt, S.,Einsle, O.,Jung, M. Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking. Acta Crystallogr.,Sect.F 2015 71 1498 1510 5D88 26627657 The Structure of the U32 Peptidase Mk0906 2015-08-15 2015-12-02 Schacherl, M.,Montada, A.A.,Brunstein, E.,Baumann, U. The first crystal structure of the peptidase domain of the U32 peptidase family. Acta Crystallogr.,Sect.D 2015 71 2505 2512 5FLY 26919525 The FhuD protein from S.pseudintermedius 2015-10-29 2015-12-02 Abate, F.,Cozzi, R.,Maritan, M.,Lo Surdo, P.,Maione, D.,Malito, E.,Bottomley, M.J. Crystal Structure of Fhud at 1.6 Angstrom Resolution: A Ferrichrome-Binding Protein from the Animal and Human Pathogen Staphylococcus Pseudintermedius Acta Crystallogr.,Sect.F 2016 72 214 0 5EFZ 26787467 Monoclinic structure of the acetyl esterase MekB 2015-10-26 2015-12-16 Tolzer, C.,Pal, S.,Watzlawick, H.,Altenbuchner, J.,Niefind, K. A novel esterase subfamily with alpha / beta-hydrolase fold suggested by structures of two bacterial enzymes homologous to l-homoserine O-acetyl transferases. Febs Lett. 2016 590 174 184 4QO5 27586496 Hypothetical multiheme protein 2014-06-19 2015-12-23 Parey, K.,Fielding, A.J.,Sorgel, M.,Rachel, R.,Huber, H.,Ziegler, C.,Rajendran, C. In meso crystal structure of a novel membrane-associated octaheme cytochrome c from the Crenarchaeon Ignicoccus hospitalis. Febs J. 2016 283 3807 3820 5A6C 26751642 Concomitant binding of Afadin to LGN and F-actin directs planar spindle orientation 2015-06-25 2015-12-30 Carminati, M.,Gallini, S.,Pirovano, L.,Alfieri, A.,Bisi, S.,Mapelli, M. Concomitant Binding of Afadin to Lgn and F-Actin Directs Planar Spindle Orientation. Nat.Struct.Mol.Biol. 2016 23 155 0 4D4E 27664438 Crystal structure of computationally designed armadillo repeat proteins for modular peptide recognition. 2014-10-28 2016-01-13 Reichen, C.,Forzani, C.,Zhou, T.,Parmeggiani, F.,Fleishman, S.J.,Mittl, P.R.E.,Madhurantakam, C.,Honegger, A.,Ewald, C.,Zerbe, O.,Baker, D.,Caflisch, A.,Pluckthun, A. Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. J.Mol.Biol. 2016 428 4467 0 4V3O 26894544 Designed armadillo repeat protein with 5 internal repeats, 2nd generation C-cap and 3rd generation N-cap. 2014-10-20 2016-01-13 Reichen, C.,Madhurantakam, C.,Hansen, S.,Grutter, M.G.,Pluckthun, A.,Mittl, P.R.E. Structures of Designed Armadillo-Repeat Proteins Show Propagation of Inter-Repeat Interface Effects Acta Crystallogr.,Sect.D 2016 72 168 0 4V3Q 26894544 Designed armadillo repeat protein with 4 internal repeats, 2nd generation C-cap and 3rd generation N-cap. 2014-10-20 2016-01-13 Reichen, C.,Madhurantakam, C.,Hansen, S.,Grutter, M.G.,Pluckthun, A.,Mittl, P.R. Structures of designed armadillo-repeat proteins show propagation of inter-repeat interface effects. Acta Crystallogr D Struct Biol 2016 72 168 175 4V3R 26894544 Designed armadillo repeat protein with 5 internal repeats, 2nd generation C-cap and 3rd generation N-cap. 2014-10-20 2016-01-13 Reichen, C.,Madhurantakam, C.,Hansen, S.,Grutter, M.G.,Pluckthun, A.,Mittl, P.R.E. Structures of Designed Armadillo-Repeat Proteins Show Propagation of Inter-Repeat Interface Effects Acta Crystallogr.,Sect.D 2016 72 168 0 4ZH1 26715202 Complement factor H in complex with the GM1 glycan 2015-04-24 2016-01-13 Blaum, B.S.,Frank, M.,Walker, R.C.,Neu, U.,Stehle, T. Complement Factor H and Simian Virus 40 bind the GM1 ganglioside in distinct conformations. Glycobiology 2016 26 532 539 5FFI 26654855 [2Fe:2S] ferredoxin FeSII from Azotobacter vinelandii 2015-12-18 2016-01-13 Schlesier, J.,Rohde, M.,Gerhardt, S.,Einsle, O. A Conformational Switch Triggers Nitrogenase Protection from Oxygen Damage by Shethna Protein II (FeSII). J.Am.Chem.Soc. 2016 138 239 247 5FR2 26719334 Farnesylated RhoA-GDP in complex with RhoGDI-alpha, lysine acetylated at K178 2015-12-15 2016-01-13 Kuhlmann, N.,Wroblowski, S.,Knyphausen, P.,De Boor, S.,Brenig, J.,Zienert, A.Y.,Meyer-Teschendorf, K.,Praefcke, G.J.K.,Nolte, H.,Kruger, M.,Schacherl, M.,Baumann, U.,James, L.C.,Chin, J.W.,Lammers, M. Structural and Mechanistic Insights Into the Regulation of the Fundamental Rho-Regulator Rhogdi Alpha by Lysine Acetylation. J.Biol.Chem. 2016 291 5484 0 4XJY Periplasmic repressor protein YfiR 2015-01-09 2016-01-20 Kauer, S.,Schirmer, T. Periplasmic repressor protein YfiR at 1.8 Angstroms resolution To Be Published 0 0 0 0 4UFD 26762840 Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine 2015-03-16 2016-01-27 Ruhmann, E.H.,Rupp, M.,Betz, M.,Heine, A.,Klebe, G. Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem 2016 11 309 0 4XO8 26948702 Crystal structure of the FimH lectin domain from E.coli K12 in complex with heptyl alpha-D-mannopyrannoside 2015-01-16 2016-01-27 Sauer, M.M.,Jakob, R.P.,Eras, J.,Baday, S.,Eris, D.,Navarra, G.,Berneche, S.,Ernst, B.,Maier, T.,Glockshuber, R. Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun 2016 7 10738 10738 4XOB 26948702 Crystal structure of a FimH*DsF complex from E.coli K12 with bound heptyl alpha-D-mannopyrannoside 2015-01-16 2016-01-27 Sauer, M.M.,Jakob, R.P.,Eras, J.,Baday, S.,Eris, D.,Navarra, G.,Berneche, S.,Ernst, B.,Maier, T.,Glockshuber, R. Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun 2016 7 10738 10738 4XOC 26948702 Crystal structure of the FimH lectin domain from E.coli F18 in complex with heptyl alpha-D-mannopyrannoside 2015-01-16 2016-01-27 Sauer, M.M.,Jakob, R.P.,Eras, J.,Baday, S.,Eris, D.,Navarra, G.,Berneche, S.,Ernst, B.,Maier, T.,Glockshuber, R. Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun 2016 7 10738 10738 4XOD 26948702 Crystal structure of a FimH*DsG complex from E.coli F18 2015-01-16 2016-01-27 Sauer, M.M.,Jakob, R.P.,Eras, J.,Baday, S.,Eris, D.,Navarra, G.,Berneche, S.,Ernst, B.,Maier, T.,Glockshuber, R. Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun 2016 7 10738 10738 4XOE 26948702 Crystal structure of a FimH*DsG complex from E.coli F18 with bound heptyl alpha-D-mannopyrannoside 2015-01-16 2016-01-27 Sauer, M.M.,Jakob, R.P.,Eras, J.,Baday, S.,Eris, D.,Navarra, G.,Berneche, S.,Ernst, B.,Maier, T.,Glockshuber, R. Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun 2016 7 10738 10738 4XUJ Nucleosome core particle containing adducts from treatment with a thiomorpholine-substituted [(eta-6-p-cymene)Ru(3-hydroxy-2-pyridone)Cl] compound 2015-01-26 2016-01-27 Hanif, M.,Meier, S.M.,Adhireksan, Z.,Henke, H.,Martic, S.,Labib, M.,Kandioller, W.,Jakupec, M.A.,Kraatz, H.B.,Davey, C.A.,Keppler, B.K.,Hartinger, C.G. Contrasting Cytotoxicity and Reactivity of RuII-Arene Complexes of Morpholine vs Thiomorpholine Substituted 3-Hydroxy-2-pyridone Ligands To Be Published 0 0 0 0 5APT 26771248 Sequence IENKADKAD inserted between GCN4 adaptors - Structure A9 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APY 26771248 Sequence MATKDDIAN inserted between GCN4 adaptors - Structure T9(9) 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5CKL 26787847 Fic protein from Neisseria meningitidis (NmFic) mutant E156R in dimeric form 2015-07-15 2016-01-27 Stanger, F.V.,Burmann, B.M.,Harms, A.,Aragao, H.,Mazur, A.,Sharpe, T.,Dehio, C.,Hiller, S.,Schirmer, T. Intrinsic regulation of FIC-domain AMP-transferases by oligomerization and automodification. Proc.Natl.Acad.Sci.USA 2016 113 0 0 5CMT 26787847 Fic protein from Neisseria meningitidis (NmFic) mutant E156R Y183F in dimeric form 2015-07-17 2016-01-27 Stanger, F.V.,Burmann, B.M.,Harms, A.,Aragao, H.,Mazur, A.,Sharpe, T.,Dehio, C.,Hiller, S.,Schirmer, T. Intrinsic regulation of FIC-domain AMP-transferases by oligomerization and automodification. Proc.Natl.Acad.Sci.USA 2016 113 0 0 5FSH 26763118 Crystal structure of Thermus thermophilus Csm6 2016-01-06 2016-01-27 Niewoehner, O.,Jinek, M. Structural Basis for the Endoribonuclease Activity of the Type III-A Crispr-Associated Protein Csm6. RNA 2016 22 318 0 5FT9 Arabidopsis thaliana nuclear protein-only RNase P 2 (PRORP2) 2016-01-12 2016-01-27 Pinker, F.,Schelcher, C.,Fernandez-Millan, P.,Gobert, A.,Birck, C.,Roblin, P.,Giege, P.,Sauter, C. Structures of Arabidopsis Nuclear Rnase P Alone and with tRNA Reveal Plasticities To be Published 0 0 0 0 4XR8 26789255 Crystal structure of the HPV16 E6/E6AP/p53 ternary complex at 2.25 A resolution 2015-01-20 2016-02-03 Martinez-Zapien, D.,Ruiz, F.X.,Poirson, J.,Mitschler, A.,Ramirez, J.,Forster, A.,Cousido-Siah, A.,Masson, M.,Pol, S.V.,Podjarny, A.,Trave, G.,Zanier, K. Structure of the E6/E6AP/p53 complex required for HPV-mediated degradation of p53. Nature 2016 529 541 545 5AAO 26812208 Crystal structure of fluorogen-activating designed ankyrin repeat protein (DARPin) dimer in complex with malachite green 2015-07-27 2016-02-03 Schutz, M.,Batyuk, A.,Klenk, C.,Kummer, L.,de Picciotto, S.,Gulbakan, B.,Wu, Y.,Newby, G.A.,Zosel, F.,Schoppe, J.,Sedlak, E.,Mittl, P.R.,Zenobi, R.,Wittrup, K.D.,Pluckthun, A. Generation of Fluorogen-Activating Designed Ankyrin Repeat Proteins (FADAs) as Versatile Sensor Tools. J. Mol. Biol. 2016 428 1272 1289 5C1V 26248042 CRYSTAL STRUCTURE ANALYSIS OF CATALYTIC SUBUNIT OF HUMAN CALCINEURIN 2015-06-15 2016-02-03 Guasch, A.,Aranguren-Ibanez, A.,Perez-Luque, R.,Aparicio, D.,Martinez-Hyer, S.,Mulero, M.C.,Serrano-Candelas, E.,Perez-Riba, M.,Fita, I. Calcineurin Undergoes a Conformational Switch Evoked via Peptidyl-Prolyl Isomerization. Plos One 2015 10 0 0 5EGP 26808594 Crystal structure of the S-methyltransferase TmtA 2015-10-27 2016-02-03 Duell, E.R.,Glaser, M.,Le Chapelain, C.,Antes, I.,Groll, M.,Huber, E.M. Sequential Inactivation of Gliotoxin by the S-Methyltransferase TmtA. Acs Chem.Biol. 2016 11 1082 1089 4XWZ 26873906 The crystal structure of Fructosyl amine: oxygen oxidoreductase (Amadoriase I) from Aspergillus fumigatus in complex with the substrate fructosyl lysine 2015-01-29 2016-02-10 Rigoldi, F.,Gautieri, A.,Dalle Vedove, A.,Lucarelli, A.P.,Vesentini, S.,Parisini, E. Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complex. Proteins 2016 84 744 758 5D2A 29896342 Bifunctional dendrimers 2015-08-05 2016-02-10 Michaud, G.,Visini, R.,Bergmann, M.,Salerno, G.,Bosco, R.,Gillon, E.,Richichi, B.,Nativi, C.,Imberty, A.,Stocker, A.,Darbre, T.,Reymond, J.L. Overcoming antibiotic resistance inPseudomonas aeruginosabiofilms using glycopeptide dendrimers. Chem Sci 2016 7 166 182 5EMI 26833702 N-acetylmuramoyl-L-alanine amidase AmiC2 of Nostoc punctiforme 2015-11-06 2016-02-10 Buttner, F.M.,Faulhaber, K.,Forchhammer, K.,Maldener, I.,Stehle, T. Enabling cell-cell communication via nanopore formation: structure, function and localization of the unique cell wall amidase AmiC2 of Nostoc punctiforme. Febs J. 2016 283 1336 1350 4WCT 26873906 The crystal structure of Fructosyl amine: oxygen oxidoreductase (Amadoriase I) from Aspergillus fumigatus 2014-09-05 2016-02-17 Rigoldi, F.,Gautieri, A.,Dalle Vedove, A.,Lucarelli, A.P.,Vesentini, S.,Parisini, E. Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complex. Proteins 2016 84 744 758 4ZI5 26639611 Crystal Structure of Dienelactone Hydrolase-like Promiscuous Phospotriesterase P91 from Metagenomic Libraries 2015-04-27 2016-02-17 Colin, P.Y.,Kintses, B.,Gielen, F.,Miton, C.M.,Fischer, G.,Mohamed, M.F.,Hyvonen, M.,Morgavi, D.P.,Janssen, D.B.,Hollfelder, F. Ultrahigh-throughput discovery of promiscuous enzymes by picodroplet functional metagenomics. Nat Commun 2015 6 10008 10008 4ZZF 26868107 Crystal structure of truncated FlgD (tetragonal form) from the human pathogen Helicobacter pylori 2015-05-22 2016-02-24 Pulic, I.,Cendron, L.,Salamina, M.,Polverino de Laureto, P.,Matkovic-Calogovic, D.,Zanotti, G. Crystal structure of truncated FlgD from the human pathogen Helicobacter pylori. J.Struct.Biol. 2016 194 147 155 4ZZF 26868107 Crystal structure of truncated FlgD (tetragonal form) from the human pathogen Helicobacter pylori 2015-05-22 2016-02-24 Pulic, I.,Cendron, L.,Salamina, M.,Polverino de Laureto, P.,Matkovic-Calogovic, D.,Zanotti, G. Crystal structure of truncated FlgD from the human pathogen Helicobacter pylori. J.Struct.Biol. 2016 194 147 155 5F3T 26872970 Dengue serotype 3 RNA-dependent RNA polymerase bound to JF-31-MG46 2015-12-03 2016-02-24 Noble, C.G.,Lim, S.P.,Arora, R.,Yokokawa, F.,Nilar, S.,Seh, C.C.,Wright, S.K.,Benson, T.E.,Smith, P.W.,Shi, P.Y. A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening. J.Biol.Chem. 2016 291 8541 8548 5F3Z 26872970 Dengue serotype 3 RNA-dependent RNA polymerase bound to PC-79-SH52 2015-12-03 2016-02-24 Noble, C.G.,Lim, S.P.,Arora, R.,Yokokawa, F.,Nilar, S.,Seh, C.C.,Wright, S.K.,Benson, T.E.,Smith, P.W.,Shi, P.Y. A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening J.Biol.Chem. 2016 291 8541 8548 5F41 26872970 DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO FD-83-KI26 2015-12-03 2016-02-24 Noble, C.G.,Lim, S.P.,Arora, R.,Yokokawa, F.,Nilar, S.,Seh, C.C.,Wright, S.K.,Benson, T.E.,Smith, P.W.,Shi, P.Y. A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening J.Biol.Chem. 2016 291 8541 8548 5AIP 27105075 Crystal structure of NadR in complex with 4-hydroxyphenylacetate 2015-02-16 2016-03-02 Liguori, A.,Malito, E.,Lo Surdo, P.,Fagnocchi, L.,Cantini, F.,Haag, A.F.,Brier, S.,Pizza, M.,Delany, I.,Bottomley, M.J. Molecular Basis of Ligand-Dependent Regulation of Nadr, the Transcriptional Repressor of Meningococcal Virulence Factor Nada. Plos Pathog. 2016 12 5557 0 5AIQ 27105075 Crystal structure of ligand-free NadR 2015-02-16 2016-03-02 Liguori, A.,Malito, E.,Lo Surdo, P.,Fagnocchi, L.,Cantini, F.,Haag, A.F.,Brier, S.,Pizza, M.,Delany, I.,Bottomley, M.J. Molecular Basis of Ligand-Dependent Regulation of Nadr, the Transcriptional Repressor of Meningococcal Virulence Factor Nada. Plos Pathog. 2016 12 5557 0 5FSW 26907693 RNA dependent RNA polymerase QDE-1 from Thielavia terrestris 2016-01-08 2016-03-02 Qian, X.,Hamid, F.M.,El Sahili, A.,Darwis, D.A.,Wong, Y.H.,Bhushan, S.,Makeyev, E.V.,Lescar, J. Functional Evolution in Orthologous Cell-Encoded RNA-Dependent RNA Polymerases J.Biol.Chem. 2016 291 9295 0 5HCH 26898721 X-ray structure of a lectin-bound DNA duplex containing an unnatural phenanthrenyl pair 2016-01-04 2016-03-02 Roethlisberger, P.,Istrate, A.,Marcaida Lopez, M.J.,Visini, R.,Stocker, A.,Reymond, J.L.,Leumann, C.J. X-ray structure of a lectin-bound DNA duplex containing an unnatural phenanthrenyl pair. Chem.Commun.(Camb.) 2016 52 4749 4752 5HEJ 26943937 Pentameric ligand-gated ion channel ELIC mutant F116A 2016-01-06 2016-03-02 Bertozzi, C.,Zimmermann, I.,Engeler, S.,Hilf, R.J.,Dutzler, R. Signal Transduction at the Domain Interface of Prokaryotic Pentameric Ligand-Gated Ion Channels. Plos Biol. 2016 14 0 0 5I5I 26885878 Shewanella denitrificans nitrous oxide reductase, app form 2016-02-15 2016-03-02 Schneider, L.K.,Einsle, O. Role of Calcium in Secondary Structure Stabilization during Maturation of Nitrous Oxide Reductase. Biochemistry 2016 55 1433 1440 5I5M 26885878 Shewanella denitrificans nitrous oxide reductase, Ca2+-reconstituted form 2016-02-15 2016-03-02 Schneider, L.K.,Einsle, O. Role of Calcium in Secondary Structure Stabilization during Maturation of Nitrous Oxide Reductase. Biochemistry 2016 55 1433 1440 5BP2 26976449 Dehydratase domain (DH) of a mycocerosic acid synthase-like (MAS-like) PKS, crystal form 1 2015-05-27 2016-03-09 Herbst, D.A.,Jakob, R.P.,Zahringer, F.,Maier, T. Mycocerosic acid synthase exemplifies the architecture of reducing polyketide synthases. Nature 2016 531 533 537 5BP3 26976449 Dehydratase domain (DH) of a mycocerosic acid synthase-like (MAS-like) PKS, crystal form 2 2015-05-27 2016-03-09 Herbst, D.A.,Jakob, R.P.,Zahringer, F.,Maier, T. Mycocerosic acid synthase exemplifies the architecture of reducing polyketide synthases. Nature 2016 531 533 537 5DCN 26431026 Crystal structure of LC3 in complex with TECPR2 LIR 2015-08-24 2016-03-09 Stadel, D.,Millarte, V.,Tillmann, K.D.,Huber, J.,Tamin-Yecheskel, B.C.,Akutsu, M.,Demishtein, A.,Ben-Zeev, B.,Anikster, Y.,Perez, F.,Dotsch, V.,Elazar, Z.,Rogov, V.V.,Farhan, H.,Behrends, C. TECPR2 Cooperates with LC3C to Regulate COPII-Dependent ER Export. Mol.Cell 2015 60 89 104 5EU1 26914985 CRYSTAL STRUCTURE OF BRD9 IN COMPLEX WITH BI-7273 2015-11-18 2016-03-09 Martin, L.J.,Koegl, M.,Bader, G.,Cockcroft, X.L.,Fedorov, O.,Fiegen, D.,Gerstberger, T.,Hofmann, M.H.,Hohmann, A.F.,Kessler, D.,Knapp, S.,Knesl, P.,Kornigg, S.,Muller, S.,Nar, H.,Rogers, C.,Rumpel, K.,Schaaf, O.,Steurer, S.,Tallant, C.,Vakoc, C.R.,Zeeb, M.,Zoephel, A.,Pearson, M.,Boehmelt, G.,McConnell, D. Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem. 2016 59 4462 4475 5F1L 26914985 Crystal structure of the bromodomain of BRD9 in complex with compound 9. 2015-11-30 2016-03-09 Martin, L.J.,Koegl, M.,Bader, G.,Cockcroft, X.L.,Fedorov, O.,Fiegen, D.,Gerstberger, T.,Hofmann, M.H.,Hohmann, A.F.,Kessler, D.,Knapp, S.,Knesl, P.,Kornigg, S.,Muller, S.,Nar, H.,Rogers, C.,Rumpel, K.,Schaaf, O.,Steurer, S.,Tallant, C.,Vakoc, C.R.,Zeeb, M.,Zoephel, A.,Pearson, M.,Boehmelt, G.,McConnell, D. Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem. 2016 59 4462 4475 5F25 26914985 Crystal structure of the BRD9 bromodomain in complex with compound 4. 2015-12-01 2016-03-09 Martin, L.J.,Koegl, M.,Bader, G.,Cockcroft, X.L.,Fedorov, O.,Fiegen, D.,Gerstberger, T.,Hofmann, M.H.,Hohmann, A.F.,Kessler, D.,Knapp, S.,Knesl, P.,Kornigg, S.,Muller, S.,Nar, H.,Rogers, C.,Rumpel, K.,Schaaf, O.,Steurer, S.,Tallant, C.,Vakoc, C.R.,Zeeb, M.,Zoephel, A.,Pearson, M.,Boehmelt, G.,McConnell, D. Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem. 2016 59 4462 4475 5F2P 26914985 Crystal structure of the BRD9 bromodomain in complex with compound 3. 2015-12-02 2016-03-09 Martin, L.J.,Koegl, M.,Bader, G.,Cockcroft, X.L.,Fedorov, O.,Fiegen, D.,Gerstberger, T.,Hofmann, M.H.,Hohmann, A.F.,Kessler, D.,Knapp, S.,Knesl, P.,Kornigg, S.,Muller, S.,Nar, H.,Rogers, C.,Rumpel, K.,Schaaf, O.,Steurer, S.,Tallant, C.,Vakoc, C.R.,Zeeb, M.,Zoephel, A.,Pearson, M.,Boehmelt, G.,McConnell, D. Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem. 2016 59 4462 4475 5FMR 26912722 crIFT52 N-terminal domain 2015-11-09 2016-03-09 Taschner, M.,Weber, K.,Mourao, A.,Vetter, M.,Awasthi, M.,Stiegler, M.,Bhogaraju, S.,Lorentzen, E. Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J. 2016 35 773 0 5FMS 26912722 mmIFT52 N-terminal domain 2015-11-09 2016-03-09 Taschner, M.,Weber, K.,Mourao, A.,Vetter, M.,Awasthi, M.,Stiegler, M.,Bhogaraju, S.,Lorentzen, E. Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J. 2016 35 773 0 5FMT 26912722 CrIFT54 CH-domain 2015-11-09 2016-03-09 Taschner, M.,Weber, K.,Mourao, A.,Vetter, M.,Awasthi, M.,Stiegler, M.,Bhogaraju, S.,Lorentzen, E. Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J. 2016 35 773 0 5FMU 26912722 MmIFT54 CH-domain 2015-11-09 2016-03-09 Taschner, M.,Weber, K.,Mourao, A.,Vetter, M.,Awasthi, M.,Stiegler, M.,Bhogaraju, S.,Lorentzen, E. Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J. 2016 35 773 0 5HKH 26929408 Crystal structure of Ufm1 in complex with UBA5 2016-01-14 2016-03-09 Habisov, S.,Huber, J.,Ichimura, Y.,Akutsu, M.,Rogova, N.,Loehr, F.,McEwan, D.G.,Johansen, T.,Dikic, I.,Doetsch, V.,Komatsu, M.,Rogov, V.V.,Kirkin, V. Structural and Functional Analysis of a Novel Interaction Motif within UFM1-activating Enzyme 5 (UBA5) Required for Binding to Ubiquitin-like Proteins and Ufmylation. J.Biol.Chem. 2016 291 9025 9041 5E9K 26942307 Crystal Structure of BAZ2B bromodomain in complex with fragment F275 2015-10-15 2016-03-16 Lolli, G.,Caflisch, A. High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography. Acs Chem.Biol. 2016 11 800 807 5E9L 26942307 Crystal Structure of BAZ2B bromodomain in complex with fragment F103 2015-10-15 2016-03-16 Lolli, G.,Caflisch, A. High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography. Acs Chem.Biol. 2016 11 800 807 5E9M 26942307 Crystal Structure of BAZ2B bromodomain in complex with N-methyltrimethylacetamide 2015-10-15 2016-03-16 Lolli, G.,Caflisch, A. High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography. Acs Chem.Biol. 2016 11 800 807 5EA1 26942307 Crystal Structure of SMARCA4 bromodomain in complex with MPD 2015-10-15 2016-03-16 Lolli, G.,Caflisch, A. High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography. Acs Chem.Biol. 2016 11 800 807 5DWK 26960129 Diacylglycerol Kinase solved by multi crystal multi orientation native SAD 2015-09-22 2016-03-23 Olieric, V.,Weinert, T.,Finke, A.D.,Anders, C.,Li, D.,Olieric, N.,Borca, C.N.,Steinmetz, M.O.,Caffrey, M.,Jinek, M.,Wang, M. Data-collection strategy for challenging native SAD phasing. Acta Crystallogr D Struct Biol 2016 72 421 429 5FQ5 26960129 Crystal structure of Cas9-sgRNA-DNA complex solved by native SAD phasing 2015-12-07 2016-03-23 Olieric, V.,Weinert, T.,Finke, A.D.,Anders, C.,Li, D.,Olieric, N.,Borca, C.N.,Steinmetz, M.O.,Caffrey, M.,Jinek, M.,Wang, M. Data-Collection Strategy for Challenging Native Sad Phasing. Acta Crystallogr.,Sect.D 2016 72 421 0 4YUC 28757960 Crystal Structure of CorB derivatized with S-(2-acetamidoethyl) 4-methyl-3-oxohexanethioate 2015-03-18 2016-03-30 Zocher, G.,Vilstrup, J.,Heine, D.,Hallab, A.,Goralski, E.,Hertweck, C.,Stahl, M.,Schaberle, T.F.,Stehle, T. Structural basis of head to head polyketide fusion by CorB. Chem Sci 2015 6 6525 6536 4YUF 28757960 Crystal Structure of CorB 2015-03-18 2016-03-30 Zocher, G.,Vilstrup, J.,Heine, D.,Hallab, A.,Goralski, E.,Hertweck, C.,Stahl, M.,Schaberle, T.F.,Stehle, T. Structural basis of head to head polyketide fusion by CorB. Chem Sci 2015 6 6525 6536 5AEI 26878586 Designed Armadillo repeat protein YIIIM5AII in complex with peptide (KR)5 2015-08-31 2016-03-30 Hansen, S.,Tremmel, D.,Madhurantakam, C.,Reichen, C.,Mittl, P.R.E.,Pluckthun, A. Structure and Energetic Contributions of a Designed Modular Peptide-Binding Protein with Picomolar Affinity. J.Am.Chem.Soc. 2016 138 3526 0 5EUC 26969784 The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase 2015-11-18 2016-03-30 Valsecchi, W.M.,Cousido-Siah, A.,Defelipe, L.A.,Mitschler, A.,Podjarny, A.,Santos, J.,Delfino, J.M. The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase. Biochim.Biophys.Acta 2016 1864 655 666 5FOT 26992456 HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTU TETRAPEPTIDE 2015-11-26 2016-03-30 Scott, D.E.,Marsh, M.,Blundell, T.L.,Abell, C.,Hyvonen, M. Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett. 2016 590 1094 0 5FOV 26992456 HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTG TETRAPEPTIDE 2015-11-26 2016-03-30 Scott, D.E.,Marsh, M.,Blundell, T.L.,Abell, C.,Hyvonen, M. Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett. 2016 590 1094 0 5HMX 26984786 Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 10 2016-01-17 2016-03-30 Yokokawa, F.,Nilar, S.,Noble, C.G.,Lim, S.P.,Rao, R.,Tania, S.,Wang, G.,Lee, G.,Hunziker, J.,Karuna, R.,Manjunatha, U.,Shi, P.Y.,Smith, P.W. Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem. 2016 59 3935 3952 5HMY 26984786 Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 15 2016-01-17 2016-03-30 Yokokawa, F.,Nilar, S.,Noble, C.G.,Lim, S.P.,Rao, R.,Tania, S.,Wang, G.,Lee, G.,Hunziker, J.,Karuna, R.,Manjunatha, U.,Shi, P.Y.,Smith, P.W. Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design. J.Med.Chem. 2016 59 3935 3952 5HN0 26984786 Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 4 2016-01-17 2016-03-30 Yokokawa, F.,Nilar, S.,Noble, C.G.,Lim, S.P.,Rao, R.,Tania, S.,Wang, G.,Lee, G.,Hunziker, J.,Karuna, R.,Manjunatha, U.,Shi, P.Y.,Smith, P.W. Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design. J.Med.Chem. 2016 59 3935 3952 5EN5 26976576 Apo structure of bacterial efflux pump. 2015-11-09 2016-04-06 Sjuts, H.,Vargiu, A.V.,Kwasny, S.M.,Nguyen, S.T.,Kim, H.S.,Ding, X.,Ornik, A.R.,Ruggerone, P.,Bowlin, T.L.,Nikaido, H.,Pos, K.M.,Opperman, T.J. Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives. Proc.Natl.Acad.Sci.USA 2016 113 3509 3514 5ENO 26976576 MBX2319 bound structure of bacterial efflux pump. 2015-11-09 2016-04-06 Sjuts, H.,Vargiu, A.V.,Kwasny, S.M.,Nguyen, S.T.,Kim, H.S.,Ding, X.,Ornik, A.R.,Ruggerone, P.,Bowlin, T.L.,Nikaido, H.,Pos, K.M.,Opperman, T.J. Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives. Proc.Natl.Acad.Sci.USA 2016 113 3509 3514 5ENR 26976576 MBX3135 bound structure of bacterial efflux pump. 2015-11-09 2016-04-06 Sjuts, H.,Vargiu, A.V.,Kwasny, S.M.,Nguyen, S.T.,Kim, H.S.,Ding, X.,Ornik, A.R.,Ruggerone, P.,Bowlin, T.L.,Nikaido, H.,Pos, K.M.,Opperman, T.J. Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives. Proc.Natl.Acad.Sci.USA 2016 113 3509 3514 5ENS 26976576 Rhodamine bound structure of bacterial efflux pump. 2015-11-09 2016-04-06 Sjuts, H.,Vargiu, A.V.,Kwasny, S.M.,Nguyen, S.T.,Kim, H.S.,Ding, X.,Ornik, A.R.,Ruggerone, P.,Bowlin, T.L.,Nikaido, H.,Pos, K.M.,Opperman, T.J. Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives. Proc.Natl.Acad.Sci.USA 2016 113 3509 3514 5F5F 27010430 X-ray structure of Roquin ROQ domain in complex with a Selex-derived hexa-loop RNA motif 2015-12-04 2016-04-06 Janowski, R.,Heinz, G.A.,Schlundt, A.,Wommelsdorf, N.,Brenner, S.,Gruber, A.R.,Blank, M.,Buch, T.,Buhmann, R.,Zavolan, M.,Niessing, D.,Heissmeyer, V.,Sattler, M. Roquin recognizes a non-canonical hexaloop structure in the 3'-UTR of Ox40. Nat Commun 2016 7 11032 11032 4Z37 Structure of the ketosynthase of module 2 of C0ZGQ5 (trans-AT PKS) from Brevibacillus brevis 2015-03-31 2016-04-13 Martin, S.F.,Jakob, R.P.,Herbst, D.A.,Maier, T. The structural organization of trans-AT polyketide synthases: ketoacyl synthase and trans-acting enoyl reductase To Be Published 0 0 0 0 4Z38 Crystal structure of enoyl reductase domain of MlnA from the macrolactin biosynthesis cluster from Bacillus amyloliquefaciens 2015-03-31 2016-04-13 Martin, S.F.,Jakob, R.P.,Herbst, D.A.,Maier, T. The structural organization of trans-AT polyketide synthases: ketoacyl synthase and trans-acting enoyl reductase To Be Published 0 0 0 0 4Z3E 28076665 Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with SSEA4 in space group P212121 2015-03-31 2016-04-13 Navarra, G.,Zihlmann, P.,Jakob, R.P.,Stangier, K.,Preston, R.C.,Rabbani, S.,Smiesko, M.,Wagner, B.,Maier, T.,Ernst, B. Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity. Chembiochem 2017 18 539 544 4Z3F Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with SSEA4 in space group P21 2015-03-31 2016-04-13 Navarra, G.,Zihlmann, P.,Jakob, R.P.,Stangier, K.,Preston, R.C.,Rabbani, S.,Maier, T.,Ernst, B. An unexpected way nature improves solvation entropy To Be Published 0 0 0 0 4Z3J Crystal structure of the lectin domain of PapG from E. coli BI47 in space group P1 2015-03-31 2016-04-13 Navarra, G.,Zihlmann, P.,Jakob, R.P.,Stangier, K.,Preston, R.C.,Rabbani, S.,Maier, T.,Ernst, B. An unexpected way nature improves solvation entropy To Be Published 0 0 0 0 5FW1 26990992 Crystal structure of SpyCas9 variant VQR bound to sgRNA and TGAG PAM target DNA 2016-02-11 2016-04-20 Anders, C.,Bargsten, K.,Jinek, M. Structural Plasticity of Pam Recognition by Engineered Variants of the RNA-Guided Endonuclease Cas9. Mol.Cell 2016 61 895 0 5I6E 27073141 Crystal structure of the central domain of yeast acetyl-CoA carboxylase 2016-02-16 2016-04-20 Hunkeler, M.,Stuttfeld, E.,Hagmann, A.,Imseng, S.,Maier, T. The dynamic organization of fungal acetyl-CoA carboxylase. Nat Commun 2016 7 11196 11196 5IKF 27105116 Crystal structure of the C-terminal domain of the Mit1 nucleosome remodeler in complex with Clr1 2016-03-03 2016-04-20 Job, G.,Brugger, C.,Xu, T.,Lowe, B.R.,Pfister, Y.,Qu, C.,Shanker, S.,Banos Sanz, J.I.,Partridge, J.F.,Schalch, T. SHREC Silences Heterochromatin via Distinct Remodeling and Deacetylation Modules. Mol.Cell 2016 62 207 221 4UJ7 Structure of the S-layer protein SbsC, domains 5-6 2015-04-08 2016-04-27 Pavkov-Keller, T.,Dordic, A.,Eder, M.,Egelseer, E.M.,Davis, K.,Mills, D.,Sleytr, U.B.,Kuehlbrandt, W.,Vonck, J.,Keller, W. Structure of the S-Layer Protein Sbsc, Domains 5-6 To be Published 0 0 0 0 5APG 27084949 Structure of the SAM-dependent rRNA:acp-transferase Tsr3 from Vulcanisaeta distributa 2015-09-15 2016-04-27 Entian, K.-D.,Immer, C.,Koetter, P.,Lafontaine, D.,Britter, M.,Pogoryelov, D.,Sharma, S.,Wohnert, J.,Wurm, J.P. Ribosome Biogenesis Factor Tsr3 is the Aminocarboxypropyl Transferase Responsible for 18S Rrna Hypermodification in Yeast and Humans Nucleic Acids Res. 2016 44 4304 0 5HIO 27082157 Crystal Structure of PQS Response Protein PqsE in Complex with 2-aminobenzoylacetate 2016-01-12 2016-04-27 Zender, M.,Witzgall, F.,Drees, S.L.,Weidel, E.,Maurer, C.K.,Fetzner, S.,Blankenfeldt, W.,Empting, M.,Hartmann, R.W. Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds. Acs Chem.Biol. 2016 11 1755 1763 5HIP 27082157 Crystal Structure of PQS Response Protein PqsE in Complex with 2-(pyridin-3-yl)benzoic acid 2016-01-12 2016-04-27 Zender, M.,Witzgall, F.,Drees, S.L.,Weidel, E.,Maurer, C.K.,Fetzner, S.,Blankenfeldt, W.,Empting, M.,Hartmann, R.W. Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds. Acs Chem.Biol. 2016 11 1755 1763 5HIS 27082157 Crystal Structure of PQS Response Protein PqsE in Complex with 3-methylthiophene-2-carboxylic acid 2016-01-12 2016-04-27 Zender, M.,Witzgall, F.,Drees, S.L.,Weidel, E.,Maurer, C.K.,Fetzner, S.,Blankenfeldt, W.,Empting, M.,Hartmann, R.W. Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds. Acs Chem.Biol. 2016 11 1755 1763 5IIQ 27080106 Structure of the SPX-TTM domain fragment of the yeast inorganic polyphophate polymerase Vtc4 (form B). 2016-03-01 2016-04-27 Wild, R.,Gerasimaite, R.,Jung, J.Y.,Truffault, V.,Pavlovic, I.,Schmidt, A.,Saiardi, A.,Jessen, H.J.,Poirier, Y.,Hothorn, M.,Mayer, A. Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains. Science 2016 352 986 990 5IJJ 27080106 Structure of the SPX domain of Chaetomium thermophilum Glycerophosphodiester Phosphodiesterase 1 in complex with inositol hexakisphosphate (InsP6) 2016-03-02 2016-04-27 Wild, R.,Gerasimaite, R.,Jung, J.Y.,Truffault, V.,Pavlovic, I.,Schmidt, A.,Saiardi, A.,Jessen, H.J.,Poirier, Y.,Hothorn, M.,Mayer, A. Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains. Science 2016 352 986 990 5IJP 27080106 Crystal structure of the SPX domain of Chaetomium thermophilum Vtc4 in complex with inositol hexakisphosphate (InsP6). 2016-03-02 2016-04-27 Wild, R.,Gerasimaite, R.,Jung, J.Y.,Truffault, V.,Pavlovic, I.,Schmidt, A.,Saiardi, A.,Jessen, H.J.,Poirier, Y.,Hothorn, M.,Mayer, A. Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains. Science 2016 352 986 990 5BYY 27139631 ERK5 IN COMPLEX WITH SMALL MOLECULE 2015-06-11 2016-05-04 Chen, H.,Tucker, J.,Wang, X.,Gavine, P.R.,Phillips, C.,Augustin, M.A.,Schreiner, P.,Steinbacher, S.,Preston, M.,Ogg, D. Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site. Acta Crystallogr D Struct Biol 2016 72 682 693 5HBF 27111557 Crystal structure of human full-length chitotriosidase (CHIT1) 2015-12-31 2016-05-04 Fadel, F.,Zhao, Y.,Cousido-Siah, A.,Ruiz, F.X.,Mitschler, A.,Podjarny, A. X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain. Plos One 2016 11 0 0 5L3D 27094131 Human LSD1/CoREST: LSD1 Y761H mutation 2016-04-06 2016-05-04 Pilotto, S.,Speranzini, V.,Marabelli, C.,Rusconi, F.,Toffolo, E.,Grillo, B.,Battaglioli, E.,Mattevi, A. LSD1/KDM1A mutations associated to a newly described form of intellectual disability impair demethylase activity and binding to transcription factors. Hum.Mol.Genet. 2016 25 2578 2587 5C85 27167503 Crystal structure of the human BRPF1 bromodomain in complex with SEED1 2015-06-25 2016-05-25 Zhu, J.,Caflisch, A. Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem. 2016 59 5555 5561 5C87 27167503 Crystal structure of the human BRPF1 bromodomain in complex with SEED2 2015-06-25 2016-05-25 Zhu, J.,Caflisch, A. Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem. 2016 59 5555 5561 5FYQ 27226597 Sirt2 in complex with a 13-mer trifluoroacetylated Ran peptide 2016-03-09 2016-05-25 Knyphausen, P.,De Boor, S.,Kuhlmann, N.,Scislowski, L.,Extra, A.,Baldus, L.,Schacherl, M.,Baumann, U.,Neundorf, I.,Lammers, M. Insights Into Lysine-Deacetylation of Natively Folded Substrate Proteins by Sirtuins. J.Biol.Chem. 2016 291 14677 0 4ZT1 27120112 Crystal structure of human E-Cadherin (residues 3-213) in x-dimer conformation 2015-05-14 2016-06-01 Nardone, V.,Lucarelli, A.P.,Dalle Vedove, A.,Fanelli, R.,Tomassetti, A.,Belvisi, L.,Civera, M.,Parisini, E. Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction. J.Med.Chem. 2016 59 5089 5094 4ZTE 27120112 Crystal structure of human E-Cadherin (residues 3-213) in complex with a peptidomimetic inhibitor 2015-05-14 2016-06-01 Nardone, V.,Lucarelli, A.P.,Dalle Vedove, A.,Fanelli, R.,Tomassetti, A.,Belvisi, L.,Civera, M.,Parisini, E. Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction. J.Med.Chem. 2016 59 5089 5094 5CP6 27184539 Nucleosome Core Particle with Adducts from the Anticancer Compound, [(eta6-5,8,9,10-tetrahydroanthracene)Ru(ethylenediamine)Cl][PF6] 2015-07-21 2016-06-01 Ma, Z.,Palermo, G.,Adhireksan, Z.,Murray, B.S.,von Erlach, T.,Dyson, P.J.,Rothlisberger, U.,Davey, C.A. An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode. Angew.Chem.Int.Ed.Engl. 2016 55 7441 7444 5ITZ 27219064 Crystal structure of the SAC domain of CPAP in a complex with Tubulin and Darpin 2016-03-17 2016-06-01 Sharma, A.,Aher, A.,Dynes, N.J.,Frey, D.,Katrukha, E.A.,Jaussi, R.,Grigoriev, I.,Croisier, M.,Kammerer, R.A.,Akhmanova, A.,Gonczy, P.,Steinmetz, M.O. Centriolar CPAP/SAS-4 Imparts Slow Processive Microtubule Growth. Dev.Cell 2016 37 362 376 5FGX 27158504 Thaumatin solved by native sulphur SAD using synchrotron radiation 2015-12-21 2016-06-08 Nass, K.,Meinhart, A.,Barends, T.R.,Foucar, L.,Gorel, A.,Aquila, A.,Botha, S.,Doak, R.B.,Koglin, J.,Liang, M.,Shoeman, R.L.,Williams, G.,Boutet, S.,Schlichting, I. Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data. Iucrj 2016 3 180 191 5HKM 27217002 DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS 2016-01-14 2016-06-08 Wucherer-Plietker, M.,Merkul, E.,Muller, T.J.,Esdar, C.,Knochel, T.,Heinrich, T.,Buchstaller, H.P.,Greiner, H.,Dorsch, D.,Finsinger, D.,Calderini, M.,Bruge, D.,Gradler, U. Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett. 2016 26 3073 3080 5HNG 27217002 DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS 2016-01-18 2016-06-08 Wucherer-Plietker, M.,Merkul, E.,Muller, T.J.,Esdar, C.,Knochel, T.,Heinrich, T.,Buchstaller, H.P.,Greiner, H.,Dorsch, D.,Finsinger, D.,Calderini, M.,Bruge, D.,Gradler, U. Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett. 2016 26 3073 3080 5HO7 27217002 DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS 2016-01-19 2016-06-08 Wucherer-Plietker, M.,Merkul, E.,Muller, T.J.,Esdar, C.,Knochel, T.,Heinrich, T.,Buchstaller, H.P.,Greiner, H.,Dorsch, D.,Finsinger, D.,Calderini, M.,Bruge, D.,Gradler, U. Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett. 2016 26 3073 3080 5HO8 27217002 DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS 2016-01-19 2016-06-08 Wucherer-Plietker, M.,Merkul, E.,Muller, T.J.,Esdar, C.,Knochel, T.,Heinrich, T.,Buchstaller, H.P.,Greiner, H.,Dorsch, D.,Finsinger, D.,Calderini, M.,Bruge, D.,Gradler, U. Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett. 2016 26 3073 3080 5FW2 26990992 Crystal structure of SpCas9 variant EQR bound to sgRNA and TGAG PAM target DNA 2016-02-11 2016-06-15 Anders, C.,Bargsten, K.,Jinek, M. Structural Plasticity of Pam Recognition by Engineered Variants of the RNA-Guided Endonuclease Cas9. Mol.Cell 2016 61 895 0 5FW3 26990992 Crystal structure of SpCas9 variant VRER bound to sgRNA and TGCG PAM target DNA 2016-02-11 2016-06-15 Anders, C.,Bargsten, K.,Jinek, M. Structural Plasticity of Pam Recognition by Engineered Variants of the RNA-Guided Endonuclease Cas9. Mol.Cell 2016 61 895 0 5IJS 27268273 Crystal structure of autotaxin with orthovanadate bound as a trigonal bipyramidal intermediate analog 2016-03-02 2016-06-15 Hausmann, J.,Keune, W.J.,Hipgrave Ederveen, A.L.,van Zeijl, L.,Joosten, R.P.,Perrakis, A. Structural snapshots of the catalytic cycle of the phosphodiesterase Autotaxin. J.Struct.Biol. 2016 195 199 206 5JBX 27271456 Crystal structure of LiuC in complex with coenzyme A and malonic acid 2016-04-14 2016-06-22 Bock, T.,Reichelt, J.,Muller, R.,Blankenfeldt, W. The Structure of LiuC, a 3-Hydroxy-3-Methylglutaconyl CoA Dehydratase Involved in Isovaleryl-CoA Biosynthesis in Myxococcus xanthus, Reveals Insights into Specificity and Catalysis. Chembiochem 2016 17 1658 1664 5L3X 27282391 Crystal structure of negative elongation factor subcomplex NELF-AC 2016-05-24 2016-06-22 Vos, S.M.,Pollmann, D.,Caizzi, L.,Hofmann, K.B.,Rombaut, P.,Zimniak, T.,Herzog, F.,Cramer, P. Architecture and RNA binding of the human negative elongation factor. Elife 2016 5 0 0 4ZDA Crystal structure of isocitrate dehydrogenase in complex with isocitrate and Mn from M. smegmatis 2015-04-17 2016-06-29 Pojer, F.,Murima, P.,McKinney, J.D. crystal structure of isocitrate dehydrogenase in complex with isocitrate and Mn from M. smegmatis To Be Published 0 0 0 0 4ZEF Crystal structure of substrate binding domain 2 (SBD2) OF ABC transporter GLNPQ from Enterococcus faecalis 2015-04-20 2016-06-29 Fulyani, F.,Guskov, A.,Poolman, B. Crystal structure of substrate binding domain 2 (SBD2) OF ABC transporter GLNPQ from Enterococcus faecalis To Be Published 0 0 0 0 4ZN0 30453601 Structure of the NADPH-dependent thioredoxin reductase from Methanosarcina mazei 2015-05-04 2016-06-29 Buey, R.M.,Schmitz, R.A.,Buchanan, B.B.,Balsera, M. Crystal Structure of the Apo-Form of NADPH-Dependent Thioredoxin Reductase from a Methane-Producing Archaeon. Antioxidants (Basel) 2018 7 0 0 4ZS9 27502277 Raffinose and panose binding protein from Bifidobacterium animalis subsp. lactis Bl-04, bound with raffinose 2015-05-13 2016-06-29 Ejby, M.,Fredslund, F.,Andersen, J.M.,Vujicic Zagar, A.,Henriksen, J.R.,Andersen, T.L.,Svensson, B.,Slotboom, D.J.,Abou Hachem, M. An ATP Binding Cassette Transporter Mediates the Uptake of alpha-(1,6)-Linked Dietary Oligosaccharides in Bifidobacterium and Correlates with Competitive Growth on These Substrates. J. Biol. Chem. 2016 291 20220 20231 5A4K 28236663 Crystal structure of the R139W variant of human NAD(P)H:quinone oxidoreductase 2015-06-10 2016-06-29 Lienhart, W.D.,Strandback, E.,Gudipati, V.,Koch, K.,Binter, A.,Uhl, M.K.,Rantasa, D.M.,Bourgeois, B.,Madl, T.,Zangger, K.,Gruber, K.,Macheroux, P. Catalytic competence, structure and stability of the cancer-associated R139W variant of the human NAD(P)H:quinone oxidoreductase 1 (NQO1). FEBS J. 2017 284 1233 1245 5C5A Crystal Structure of HDM2 in complex with Nutlin-3a 2015-06-19 2016-06-29 Orts, J.,Waelti, M.A.,Marsh, M.,Vera, L.,Gossert, A.D.,Guentert, P.,Riek, R. NMR Molecular Replacement, NMR2 To Be Published 0 0 0 0 5I3P 27500641 DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 27 2016-02-10 2016-07-06 Lim, S.P.,Noble, C.G.,Seh, C.C.,Soh, T.S.,El Sahili, A.,Chan, G.K.,Lescar, J.,Arora, R.,Benson, T.,Nilar, S.,Manjunatha, U.,Wan, K.F.,Dong, H.,Xie, X.,Shi, P.Y.,Yokokawa, F. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling Plos Pathog. 2016 12 0 0 5I3Q 27500641 DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 29 2016-02-10 2016-07-06 Lim, S.P.,Noble, C.G.,Seh, C.C.,Soh, T.S.,El Sahili, A.,Chan, G.K.,Lescar, J.,Arora, R.,Benson, T.,Nilar, S.,Manjunatha, U.,Wan, K.F.,Dong, H.,Xie, X.,Shi, P.Y.,Yokokawa, F. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling Plos Pathog. 2016 12 0 0 5IQM 27351462 Crystal structure of the E. coli type 1 pilus subunit FimG (engineered variant with substitution Q134E; N-terminal FimG residues 1-12 truncated) in complex with the donor strand peptide DsF_T4R-T6R-D13N 2016-03-11 2016-07-06 Giese, C.,Eras, J.,Kern, A.,Scharer, M.A.,Capitani, G.,Glockshuber, R. Accelerating the Association of the Most Stable Protein-Ligand Complex by More than Two Orders of Magnitude. Angew.Chem.Int.Ed.Engl. 2016 55 9350 9355 5IQN 27351462 Crystal structure of the E. coli type 1 pilus subunit FimG (engineered variant with substitution Q134E; N-terminal FimG residues 1-12 truncated) in complex with the donor strand peptide DsF_SRIRIRGYVR 2016-03-11 2016-07-06 Giese, C.,Eras, J.,Kern, A.,Scharer, M.A.,Capitani, G.,Glockshuber, R. Accelerating the Association of the Most Stable Protein-Ligand Complex by More than Two Orders of Magnitude. Angew.Chem.Int.Ed.Engl. 2016 55 9350 9355 5IQO 27351462 Crystal structure of the E. coli type 1 pilus subunit FimG (engineered variant with substitutions Q134E and S138E; N-terminal FimG residues 1-12 truncated) in complex with the donor strand peptide DsF_T4R-T6R-D13N 2016-03-11 2016-07-06 Giese, C.,Eras, J.,Kern, A.,Scharer, M.A.,Capitani, G.,Glockshuber, R. Accelerating the Association of the Most Stable Protein-Ligand Complex by More than Two Orders of Magnitude. Angew.Chem.Int.Ed.Engl. 2016 55 9350 9355 5JJR 27500641 Dengue 3 NS5 protein with compound 29 2016-04-25 2016-07-06 Lim, S.P.,Noble, C.G.,Seh, C.C.,Soh, T.S.,El Sahili, A.,Chan, G.K.,Lescar, J.,Arora, R.,Benson, T.,Nilar, S.,Manjunatha, U.,Wan, K.F.,Dong, H.,Xie, X.,Shi, P.Y.,Yokokawa, F. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling Plos Pathog. 2016 12 0 0 5JJS 27500641 Dengue 3 NS5 protein with compound 27 2016-04-25 2016-07-06 Lim, S.P.,Noble, C.G.,Seh, C.C.,Soh, T.S.,El Sahili, A.,Chan, G.K.,Lescar, J.,Arora, R.,Benson, T.,Nilar, S.,Manjunatha, U.,Wan, K.F.,Dong, H.,Xie, X.,Shi, P.Y.,Yokokawa, F. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling Plos Pathog. 2016 12 0 0 5C89 Crystal structure of the human BRPF1 bromodomain in complex with 917 2015-06-25 2016-07-13 Zhu, J.,Caflisch, A. Crystal structure of the human BRPF1 bromodomain in complex with 917 To Be Published 0 0 0 0 5FNB 27118867 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII SEPTUPLE MUTANT E37K, H39R, V160A, T184M, Q202L, D213A & G330R 2015-11-13 2016-07-13 Saez-Jimenez, V.,Acebes, S.,Garcia-Ruiz, E.,Romero, A.,Guallar, V.,Alcalde, M.,Medrano, F.J.,Martinez, A.T.,Ruiz-Duenas, F.J. Unveiling the Basis of Alkaline Stability of an Evolved Versatile Peroxidase. Biochem.J. 2016 473 1917 0 5FNE 27118867 CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII TRIPLE MUTANT E37K, H39R & G330R 2015-11-13 2016-07-13 Saez-Jimenez, V.,Acebes, S.,Garcia-Ruiz, E.,Romero, A.,Guallar, V.,Alcalde, M.,Medrano, F.J.,Martinez, A.T.,Ruiz-Duenas, F.J. Unveiling the Basis of Alkaline Stability of an Evolved Versatile Peroxidase. Biochem.J. 2016 473 1917 0 4ZS0 27391133 Human Aurora A catalytic domain bound to SB-6-OH 2015-05-12 2016-07-20 Kilchmann, F.,Marcaida, M.J.,Kotak, S.,Schick, T.,Boss, S.D.,Awale, M.,Gonczy, P.,Reymond, J.L. Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem. 2016 59 7188 7211 4ZTR 27391133 Human Aurora A catalytic domain bound to FK1141 2015-05-15 2016-07-20 Kilchmann, F.,Marcaida, M.J.,Kotak, S.,Schick, T.,Boss, S.D.,Awale, M.,Gonczy, P.,Reymond, J.L. Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem. 2016 59 7188 7211 4ZTS 27391133 Human Aurora A catalytic domain bound to FK1142 2015-05-15 2016-07-20 Kilchmann, F.,Marcaida, M.J.,Kotak, S.,Schick, T.,Boss, S.D.,Awale, M.,Gonczy, P.,Reymond, J.L. Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem. 2016 59 7188 7211 5AX2 30608169 Crystal structure of S.cerevisiae Kti11p 2015-07-13 2016-07-20 Klamt, A.,Nagarathinam, K.,Tanabe, M.,Kumar, A.,Balbach, J. Hyperbolic Pressure-Temperature Phase Diagram of the Zinc-Finger Protein apoKti11 Detected by NMR Spectroscopy. J Phys Chem B 2019 123 792 801 5FCM 27477386 CrBld10-N 1-70 2015-12-15 2016-07-20 Kraatz, S.,Guichard, P.,Obbineni, J.M.,Olieric, N.,Hatzopoulos, G.N.,Hilbert, M.,Sen, I.,Missimer, J.,Gonczy, P.,Steinmetz, M.O. The Human Centriolar Protein CEP135 Contains a Two-Stranded Coiled-Coil Domain Critical for Microtubule Binding. Structure 2016 24 1358 1371 5FIF 27396827 Carboxyltransferase domain of a single-chain bacterial carboxylase 2015-12-23 2016-07-20 Hagmann, A.,Hunkeler, M.,Stuttfeld, E.,Maier, T. Hybrid Structure of a Dynamic Single-Chain Carboxylase from Deinococcus radiodurans. Structure 2016 24 1227 1236 5H80 27396827 Biotin Carboxylase domain of single-chain bacterial carboxylase 2015-12-23 2016-07-20 Hagmann, A.,Hunkeler, M.,Stuttfeld, E.,Maier, T. Hybrid Structure of a Dynamic Single-Chain Carboxylase from Deinococcus radiodurans. Structure 2016 24 1227 1236 5J1H 27413182 Structure of the spectrin repeats 5 and 6 of the plakin domain of plectin 2016-03-29 2016-07-20 Ortega, E.,Manso, J.A.,Buey, R.M.,Carballido, A.M.,Carabias, A.,Sonnenberg, A.,de Pereda, J.M. The Structure of the Plakin Domain of Plectin Reveals an Extended Rod-like Shape. J.Biol.Chem. 2016 291 18643 18662 5LA6 27395016 Tubulin-pironetin complex 2016-06-13 2016-07-20 Prota, A.E.,Setter, J.,Waight, A.B.,Bargsten, K.,Murga, J.,Diaz, J.F.,Steinmetz, M.O. Pironetin Binds Covalently to alpha Cys316 and Perturbs a Major Loop and Helix of alpha-Tubulin to Inhibit Microtubule Formation. J.Mol.Biol. 2016 428 2981 2988 5G0A 27428867 The crystal structure of a S-selective transaminase from Bacillus megaterium 2016-03-17 2016-07-27 Van Oosterwijk, N.,Willies, S.,Hekelaar, J.,Terwisscha Van Scheltinga, A.C.,Turner, N.J.,Dijkstra, B.W. Structural Basis of Substrate Range and Enantioselectivity of Two S-Selective Omega- Transaminases Biochemistry 2016 55 4422 0 5G0F 27454931 Crystal structure of Danio rerio HDAC6 ZnF-UBP domain 2016-03-18 2016-07-27 Miyake, Y.,Keusch, J.J.,Wang, L.,Saito, M.,Hess, D.,Wang, X.,Melancon, B.J.,Helquist, P.,Gut, H.,Matthias, P. Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition Nat.Chem.Biol. 2016 12 748 0 5G0G 27454931 Crystal structure of Danio rerio HDAC6 CD1 in complex with trichostatin A 2016-03-18 2016-07-27 Miyake, Y.,Keusch, J.J.,Wang, L.,Saito, M.,Hess, D.,Wang, X.,Melancon, B.J.,Helquist, P.,Gut, H.,Matthias, P. Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition Nat.Chem.Biol. 2016 12 748 0 5G0H 27454931 Crystal structure of Danio rerio HDAC6 CD2 in complex with (S)- trichostatin A 2016-03-18 2016-07-27 Miyake, Y.,Keusch, J.J.,Wang, L.,Saito, M.,Hess, D.,Wang, X.,Melancon, B.J.,Helquist, P.,Gut, H.,Matthias, P. Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition Nat.Chem.Biol. 2016 12 748 0 5G3S 27466367 The structure of the L-tryptophan oxidase VioA from Chromobacterium violaceum - Samarium derivative 2016-05-01 2016-08-03 Fuller, J.,Roepke, R.,Krausze, J.,Rennhack, K.E.,Daniel, N.P.,Blankenfeldt, W.,Schulz, S.,Jahn, D.,Moser, J. Biosynthesis of Violacein: Structure and Function of L-Tryptophan Oxidase Vioa Chromobacterium Violaceum J.Biol.Chem. 2016 291 20068 0 5DYS 27458239 Crystal Structure of T94I rhodopsin mutant 2015-09-25 2016-08-10 Singhal, A.,Guo, Y.,Matkovic, M.,Schertler, G.,Deupi, X.,Yan, E.C.,Standfuss, J. Structural role of the T94I rhodopsin mutation in congenital stationary night blindness. Embo Rep. 2016 17 1431 1440 5FJV 27493220 Crystal structure of the extracellular domain of alpha2 nicotinic acetylcholine receptor in pentameric assembly 2015-10-13 2016-08-10 Kouvatsos, N.,Giastas, P.,Chroni-Tzartou, D.,Poulopoulou, C.,Tzartos, S.J. Crystal Structure of a Human Neuronal Nachr Extracellular Domain in Pentameric Assembly: Ligand-Bound Alpah2 Homopentamer. Proc.Natl.Acad.Sci.USA 2016 113 9635 0 5HLT 27422870 Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1 endonuclease binding domain 2016-01-15 2016-08-17 Probst, M.,Aeschimann, W.,Chau, T.T.,Langenegger, S.M.,Stocker, A.,Haner, R. Structural insight into DNA-assembled oligochromophores: crystallographic analysis of pyrene- and phenanthrene-modified DNA in complex with BpuJI endonuclease. Nucleic Acids Res. 2016 44 7079 7089 5HNF 27422870 Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1 endonuclease binding domain 2016-01-18 2016-08-17 Probst, M.,Aeschimann, W.,Chau, T.T.,Langenegger, S.M.,Stocker, A.,Haner, R. Structural insight into DNA-assembled oligochromophores: crystallographic analysis of pyrene- and phenanthrene-modified DNA in complex with BpuJI endonuclease. Nucleic Acids Res. 2016 44 7079 7089 5HNH 27422870 Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1 endonuclease binding domain 2016-01-18 2016-08-17 Probst, M.,Aeschimann, W.,Chau, T.T.,Langenegger, S.M.,Stocker, A.,Haner, R. Structural insight into DNA-assembled oligochromophores: crystallographic analysis of pyrene- and phenanthrene-modified DNA in complex with BpuJI endonuclease. Nucleic Acids Res. 2016 44 7079 7089 5K3Y 27496137 Crystal structure of AuroraB/INCENP in complex with BI 811283 2016-05-20 2016-08-17 Sini, P.,Gurtler, U.,Zahn, S.K.,Baumann, C.,Rudolph, D.,Baumgartinger, R.,Strauss, E.,Haslinger, C.,Tontsch-Grunt, U.,Waizenegger, I.C.,Solca, F.,Bader, G.,Zoephel, A.,Treu, M.,Reiser, U.,Garin-Chesa, P.,Boehmelt, G.,Kraut, N.,Quant, J.,Adolf, G.R. Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther. 2016 15 2388 2398 5K5M 27500641 Co-Crystal Structure of Dengue Virus Serotype 2 RNA Dependent RNA Polymerase with Compound 27 2016-05-23 2016-08-24 Lim, S.P.,Noble, C.G.,Seh, C.C.,Soh, T.S.,El Sahili, A.,Chan, G.K.,Lescar, J.,Arora, R.,Benson, T.,Nilar, S.,Manjunatha, U.,Wan, K.F.,Dong, H.,Xie, X.,Shi, P.Y.,Yokokawa, F. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling. Plos Pathog. 2016 12 0 0 5KX9 27485612 Selective Small Molecule Inhibition of the FMN Riboswitch 2016-07-20 2016-08-24 Howe, J.A.,Xiao, L.,Fischmann, T.O.,Wang, H.,Tang, H.,Villafania, A.,Zhang, R.,Barbieri, C.M.,Roemer, T. Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch. Rna Biol. 2016 13 946 954 5LPW 24461462 Crystal structure of the apo-BRI1 kinase domain (865-1160) 2016-08-15 2016-08-24 Bojar, D.,Martinez, J.,Santiago, J.,Rybin, V.,Bayliss, R.,Hothorn, M. Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation. Plant J. 2014 78 31 43 5LPY Crystal structure of the BRI1 kinase domain (865-1160) in complex with ATP from Arabidopsis thaliana 2016-08-15 2016-08-24 Bojar, D.,Martinez, J.,Hothorn, M. Crystal structure of the BRI1 kinase domain (865-1160) in complex with ATP from Arabidopsis thaliana to be published 0 0 0 0 5LPV Crystal structure of the BRI1 kinase domain (865-1160) in complex with AMPPNP and Mn from Arabidopsis thaliana 2016-08-15 2016-08-31 Bojar, D.,Martinez, J.,Santiago, J.,Rybin, V.,Bayliss, R.,Hothorn, M. Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation. TO BE PUBLISHED 0 0 0 0 5LN2 27542305 Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument 2016-08-02 2016-09-07 Furet, P.,Masuya, K.,Kallen, J.,Stachyra-Valat, T.,Ruetz, S.,Guagnano, V.,Holzer, P.,Mah, R.,Stutz, S.,Vaupel, A.,Chene, P.,Jeay, S.,Schlapbach, A. Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument. Bioorg.Med.Chem.Lett. 2016 26 4837 4841 4ZLJ Crystal structure of transporter AcrB 2015-05-01 2016-09-14 Ababou, A.,Koronakis, V. Crystal structure of transporter AcrB To Be Published 0 0 0 0 4ZLL Crystal structure of transporter AcrB triple mutant 2015-05-01 2016-09-14 Ababou, A.,Koronakis, V. Crystal structure of transporter AcrB triple mutant To Be Published 0 0 0 0 4ZLN Crystal structure of transporter AcrB deletion mutant 2015-05-01 2016-09-14 Ababou, A.,Koronakis, V. Crystal structure of transporter AcrB deletion mutant To Be Published 0 0 0 0 5D3A KIF21A regulatory coiled coil 2015-08-06 2016-09-14 Bianchi, S.,Kraatz, S.,Steinmetz, M.O.,Kammerer, A.R. Structure of KIF21A regulatory coiled coil To Be Published 0 0 0 0 5DNM 28358030 Nucleosome core particle containing adducts of ruthenium(II)-toluene PTA complex 2015-09-10 2016-09-14 Adhireksan, Z.,Palermo, G.,Riedel, T.,Ma, Z.,Muhammad, R.,Rothlisberger, U.,Dyson, P.J.,Davey, C.A. Allosteric cross-talk in chromatin can mediate drug-drug synergy Nat Commun 2017 8 14860 14860 5DNN 28358030 Nucleosome core particle containing adducts of gold(I)-triethylphosphane and ruthenium(II)-toluene PTA complexes 2015-09-10 2016-09-14 Adhireksan, Z.,Palermo, G.,Riedel, T.,Ma, Z.,Muhammad, R.,Rothlisberger, U.,Dyson, P.J.,Davey, C.A. Allosteric cross-talk in chromatin can mediate drug-drug synergy Nat Commun 2017 8 14860 14860 5L3E 27626075 LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor 2016-04-10 2016-09-21 Speranzini, V.,Rotili, D.,Ciossani, G.,Pilotto, S.,Marrocco, B.,Forgione, M.,Lucidi, A.,Forneris, F.,Mehdipour, P.,Velankar, S.,Mai, A.,Mattevi, A. Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features. Sci Adv 2016 2 0 0 5LBQ 27626075 LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor 2016-06-16 2016-09-21 Speranzini, V.,Rotili, D.,Ciossani, G.,Pilotto, S.,Marrocco, B.,Forgione, M.,Lucidi, A.,Forneris, F.,Mehdipour, P.,Velankar, S.,Mai, A.,Mattevi, A. Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features. Sci Adv 2016 2 0 0 5L8E 27650958 Structure of UAF1 2016-06-07 2016-09-28 Dharadhar, S.,Clerici, M.,van Dijk, W.J.,Fish, A.,Sixma, T.K. A conserved two-step binding for the UAF1 regulator to the USP12 deubiquitinating enzyme. J.Struct.Biol. 2016 196 437 447 5L8W 27650958 Structure of USP12-UB-PRG/UAF1 2016-06-08 2016-09-28 Dharadhar, S.,Clerici, M.,van Dijk, W.J.,Fish, A.,Sixma, T.K. A conserved two-step binding for the UAF1 regulator to the USP12 deubiquitinating enzyme. J.Struct.Biol. 2016 196 437 447 5FWQ 27651294 Apo structure of human Leukotriene A4 hydrolase 2016-02-19 2016-10-05 Wittmann, S.K.,Kalinowsky, L.,Kramer, J.S.,Bloecher, R.,Knapp, S.,Steinhilber, D.,Pogoryelov, D.,Proschak, E.,Heering, J. Thermodynamic properties of leukotriene A4hydrolase inhibitors. Bioorg.Med.Chem. 2016 24 5243 5248 5IDJ 27652341 Bifunctional histidine kinase CckA (domains DHp-CA) in complex with ADP/Mg2+ 2016-02-24 2016-10-05 Dubey, B.N.,Lori, C.,Ozaki, S.,Fucile, G.,Plaza-Menacho, I.,Jenal, U.,Schirmer, T. Cyclic di-GMP mediates a histidine kinase/phosphatase switch by noncovalent domain cross-linking. Sci Adv 2016 2 0 0 5IDM 27652341 Bifunctional histidine kinase CckA (domain, CA) in complex with c-di-GMP and AMPPNP/Mg2+ 2016-02-24 2016-10-05 Dubey, B.N.,Lori, C.,Ozaki, S.,Fucile, G.,Plaza-Menacho, I.,Jenal, U.,Schirmer, T. Cyclic di-GMP mediates a histidine kinase/phosphatase switch by noncovalent domain cross-linking. Sci Adv 2016 2 0 0 5JFF 27657533 E. coli EcFicT mutant G55R in complex with EcFicA 2016-04-19 2016-10-05 Stanger, F.V.,Harms, A.,Dehio, C.,Schirmer, T. Crystal Structure of the Escherichia coli Fic Toxin-Like Protein in Complex with Its Cognate Antitoxin. Plos One 2016 11 0 0 5LHK 27653442 Bottromycin maturation enzyme BotP in complex with Mn 2016-07-12 2016-10-05 Mann, G.,Huo, L.,Adam, S.,Nardone, B.,Vendome, J.,Westwood, N.J.,Muller, R.,Koehnke, J. Structure and Substrate Recognition of the Bottromycin Maturation Enzyme BotP. Chembiochem 2016 17 2286 2292 5L6D 27627798 Crystal structure of the human METTL3-METTL14 complex bound to SAH 2016-05-29 2016-10-12 Sledz, P.,Jinek, M. Structural insights into the molecular mechanism of the m(6)A writer complex. Elife 2016 5 0 0 5L6E 27627798 Crystal structure of the human METTL3-METTL14 complex bound to SAM 2016-05-29 2016-10-12 Sledz, P.,Jinek, M. Structural insights into the molecular mechanism of the m(6)A writer complex. Elife 2016 5 0 0 5K1P 27711380 Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant N346A/C348A in complex with AMPPNP 2016-05-18 2016-10-19 Lee, Y.J.,Schmidt, M.J.,Tharp, J.M.,Weber, A.,Koenig, A.L.,Zheng, H.,Gao, J.,Waters, M.L.,Summerer, D.,Liu, W.R. Genetically encoded fluorophenylalanines enable insights into the recognition of lysine trimethylation by an epigenetic reader. Chem.Commun.(Camb.) 2016 52 12606 12609 5K1P 27711380 Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant N346A/C348A in complex with AMPPNP 2016-05-18 2016-10-19 Lee, Y.J.,Schmidt, M.J.,Tharp, J.M.,Weber, A.,Koenig, A.L.,Zheng, H.,Gao, J.,Waters, M.L.,Summerer, D.,Liu, W.R. Genetically encoded fluorophenylalanines enable insights into the recognition of lysine trimethylation by an epigenetic reader. Chem.Commun.(Camb.) 2016 52 12606 12609 5K1X 27711380 Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant Y306A/N346A/C348A/Y384F in complex with AMPPNP 2016-05-18 2016-10-19 Lee, Y.J.,Schmidt, M.J.,Tharp, J.M.,Weber, A.,Koenig, A.L.,Zheng, H.,Gao, J.,Waters, M.L.,Summerer, D.,Liu, W.R. Genetically encoded fluorophenylalanines enable insights into the recognition of lysine trimethylation by an epigenetic reader. Chem.Commun.(Camb.) 2016 52 12606 12609 5K1X 27711380 Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant Y306A/N346A/C348A/Y384F in complex with AMPPNP 2016-05-18 2016-10-19 Lee, Y.J.,Schmidt, M.J.,Tharp, J.M.,Weber, A.,Koenig, A.L.,Zheng, H.,Gao, J.,Waters, M.L.,Summerer, D.,Liu, W.R. Genetically encoded fluorophenylalanines enable insights into the recognition of lysine trimethylation by an epigenetic reader. Chem.Commun.(Camb.) 2016 52 12606 12609 5LVO 27693059 Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket 2016-09-14 2016-10-19 Schulze, J.O.,Saladino, G.,Busschots, K.,Neimanis, S.,Su, E.,Odadzic, D.,Zeuzem, S.,Hindie, V.,Herbrand, A.K.,Lisa, M.N.,Alzari, P.M.,Gervasio, F.L.,Biondi, R.M. Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol 2016 23 1193 1205 5GMC 27683218 Methylation at position 32 of tRNA catalyzed by TrmJ alters oxidative stress response in Pseudomonas aeruiginosa 2016-07-13 2016-10-26 Jaroensuk, J.,Atichartpongkul, S.,Chionh, Y.H.,Wong, Y.H.,Liew, C.W.,McBee, M.E.,Thongdee, N.,Prestwich, E.G.,DeMott, M.S.,Mongkolsuk, S.,Dedon, P.C.,Lescar, J.,Fuangthong, M. Methylation at position 32 of tRNA catalyzed by TrmJ alters oxidative stress response in Pseudomonas aeruginosa. Nucleic Acids Res. 2016 44 10834 10848 5HZD 27744351 RNA Editing TUTase 1 from Trypanosoma brucei 2016-02-02 2016-10-26 Rajappa-Titu, L.,Suematsu, T.,Munoz-Tello, P.,Long, M.,Demir, O.,Cheng, K.J.,Stagno, J.R.,Luecke, H.,Amaro, R.E.,Aphasizheva, I.,Aphasizhev, R.,Thore, S. RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res. 2016 44 10862 10878 5IDO 27744351 RNA Editing TUTase 1 from Trypanosoma brucei in complex with UTP 2016-02-24 2016-10-26 Rajappa-Titu, L.,Suematsu, T.,Munoz-Tello, P.,Long, M.,Demir, O.,Cheng, K.J.,Stagno, J.R.,Luecke, H.,Amaro, R.E.,Aphasizheva, I.,Aphasizhev, R.,Thore, S. RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res. 2016 44 10862 10878 5JKL 27617514 Binary crystal structure of positively and negatively supercharged variants Ftn(pos) and Ftn(neg) from human heavy chain ferritin (Mg formate condition) 2016-04-26 2016-10-26 Kunzle, M.,Eckert, T.,Beck, T. Binary Protein Crystals for the Assembly of Inorganic Nanoparticle Superlattices. J.Am.Chem.Soc. 2016 138 12731 12734 5JKM 27617514 Binary crystal structure of positively and negatively supercharged variants Ftn(pos) and Ftn(neg) from human heavy chain ferritin (Mg acetate condition) 2016-04-26 2016-10-26 Kunzle, M.,Eckert, T.,Beck, T. Binary Protein Crystals for the Assembly of Inorganic Nanoparticle Superlattices. J.Am.Chem.Soc. 2016 138 12731 12734 5LSO 27753493 Crystal structure of SPF45 UHM domain with cyclic peptide inhibitor 2016-09-05 2016-10-26 Jagtap, P.K.,Garg, D.,Kapp, T.G.,Will, C.L.,Demmer, O.,Luhrmann, R.,Kessler, H.,Sattler, M. Rational Design of Cyclic Peptide Inhibitors of U2AF Homology Motif (UHM) Domains To Modulate Pre-mRNA Splicing. J. Med. Chem. 2016 59 10190 10197 5I49 27744351 RNA Editing TUTase 1 from Trypanosoma brucei in complex with UTP analog UMPNPP 2016-02-11 2016-11-09 Rajappa-Titu, L.,Suematsu, T.,Munoz-Tello, P.,Long, M.,Demir, O.,Cheng, K.J.,Stagno, J.R.,Luecke, H.,Amaro, R.E.,Aphasizheva, I.,Aphasizhev, R.,Thore, S. RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res. 2016 44 10862 10878 5IA3 27768280 Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with PD173955 2016-02-21 2016-11-09 Heinzlmeir, S.,Kudlinzki, D.,Sreeramulu, S.,Klaeger, S.,Gande, S.L.,Linhard, V.,Wilhelm, M.,Qiao, H.,Helm, D.,Ruprecht, B.,Saxena, K.,Medard, G.,Schwalbe, H.,Kuster, B. Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs. ACS Chem. Biol. 2016 11 3400 3411 5JIG 27871365 Crytsal structure of Wss1 from S. pombe 2016-04-22 2016-11-09 Stingele, J.,Bellelli, R.,Alte, F.,Hewitt, G.,Sarek, G.,Maslen, S.L.,Tsutakawa, S.E.,Borg, A.,Kjr, S.,Tainer, J.A.,Skehel, J.M.,Groll, M.,Boulton, S.J. Mechanism and Regulation of DNA-Protein Crosslink Repair by the DNA-Dependent Metalloprotease SPRTN. Mol.Cell 2016 64 688 703 5EP7 30258543 Crystal structure of the bromodomain of human CREBBP in complex with UN32 2015-11-11 2016-11-23 Zhu, J.,Dong, J.,Batiste, L.,Unzue, A.,Dolbois, A.,Pascanu, V.,Sledz, P.,Nevado, C.,Caflisch, A. Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett 2018 9 929 934 5E41 27901305 Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with 5-(N-(10-hydroxydecanoyl)-aminopentenyl)-2'-deoxyuridine-triphosphate 2015-10-05 2016-12-07 Hottin, A.,Betz, K.,Diederichs, K.,Marx, A. Structural Basis for the KlenTaq DNA Polymerase Catalysed Incorporation of Alkene- versus Alkyne-Modified Nucleotides. Chemistry 2017 23 2109 2118 5M10 27873437 Crystal structure of cyclohexanone monooxygenase from Thermocrispum municipale in the oxidised state with a bound nicotinamide. 2016-10-06 2016-12-07 Romero, E.,Castellanos, J.R.,Mattevi, A.,Fraaije, M.W. Characterization and Crystal Structure of a Robust Cyclohexanone Monooxygenase. Angew. Chem. Int. Ed. Engl. 2016 55 15852 15855 5M1X 27889450 Crystal structure of S. cerevisiae Rfa1 N-OB domain mutant (K45E) 2016-10-11 2016-12-07 Seeber, A.,Hegnauer, A.M.,Hustedt, N.,Deshpande, I.,Poli, J.,Eglinger, J.,Pasero, P.,Gut, H.,Shinohara, M.,Hopfner, K.P.,Shimada, K.,Gasser, S.M. RPA Mediates Recruitment of MRX to Forks and Double-Strand Breaks to Hold Sister Chromatids Together. Mol. Cell 2016 64 951 966 5KNG 27881684 CRYSTAL STRUCTURE OF ANTI-IL-13 DARPIN 6G9 2016-06-28 2016-12-14 Teplyakov, A.,Malia, T.J.,Obmolova, G.,Jacobs, S.A.,O'Neil, K.T.,Gilliland, G.L. Conformational flexibility of an anti-IL-13 DARPin. Protein Eng. Des. Sel. 2017 30 31 37 5KNH 27881684 CRYSTAL STRUCTURE OF DARPIN 6G9 IN COMPLEX WITH CYNO IL-13 2016-06-28 2016-12-14 Teplyakov, A.,Malia, T.J.,Obmolova, G.,Jacobs, S.A.,O'Neil, K.T.,Gilliland, G.L. Conformational flexibility of an anti-IL-13 DARPin. Protein Eng. Des. Sel. 2017 30 31 37 5M93 27912065 Crystal structure of SdeA-modified ubiquitin. 2016-10-31 2016-12-14 Bhogaraju, S.,Kalayil, S.,Liu, Y.,Bonn, F.,Colby, T.,Matic, I.,Dikic, I. Phosphoribosylation of Ubiquitin Promotes Serine Ubiquitination and Impairs Conventional Ubiquitination. Cell 2016 167 1636 0 5MGY 27864152 Crystal structure of Pseudomonas stutzeri flavinyl transferase ApbE, apo form 2016-11-22 2016-12-14 Zhang, L.,Trncik, C.,Andrade, S.L.,Einsle, O. The flavinyl transferase ApbE of Pseudomonas stutzeri matures the NosR protein required for nitrous oxide reduction. Biochim. Biophys. Acta 2016 1858 95 102 5SZT 27901305 Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with 7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP 2016-08-15 2016-12-14 Hottin, A.,Betz, K.,Diederichs, K.,Marx, A. Structural Basis for the KlenTaq DNA Polymerase Catalysed Incorporation of Alkene- versus Alkyne-Modified Nucleotides. Chemistry 2017 23 2109 2118 5JMN 27982032 Fusidic acid bound AcrB 2016-04-29 2016-12-21 Oswald, C.,Tam, H.K.,Pos, K.M. Transport of lipophilic carboxylates is mediated by transmembrane helix 2 in multidrug transporter AcrB. Nat Commun 2016 7 13819 13819 5K7F 27940564 Crystal structure of apo AibR 2016-05-26 2016-12-21 Bock, T.,Volz, C.,Hering, V.,Scrima, A.,Muller, R.,Blankenfeldt, W. The AibR-isovaleryl coenzyme A regulator and its DNA binding site - a model for the regulation of alternative de novo isovaleryl coenzyme A biosynthesis in Myxococcus xanthus. Nucleic Acids Res. 2017 45 2166 2178 5LQQ 27982588 Structure of Autotaxin (ENPP2) with LM350 2016-08-17 2016-12-28 Miller, L.M.,Keune, W.J.,Castagna, D.,Young, L.C.,Duffy, E.L.,Potjewyd, F.,Salgado-Polo, F.,Engel Garcia, P.,Semaan, D.,Pritchard, J.M.,Perrakis, A.,Macdonald, S.J.,Jamieson, C.,Watson, A.J. Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode. J. Med. Chem. 2017 60 722 748 5LXE 27966048 F420-dependent glucose-6-phosphate dehydrogenase from Rhodococcus jostii RHA1 2016-09-20 2016-12-28 Nguyen, Q.-T.,Trinco, G.,Binda, C.,Mattevi, A.,Fraaije, M.W. Discovery and characterization of an F420-dependent glucose-6-phosphate dehydrogenase (Rh-FGD1) from Rhodococcus jostii RHA1. Appl. Microbiol. Biotechnol. 2017 101 2831 2842 5H85 30258543 Crystal structure of the bromodomain of human CREBBP in complex with UO37D 2015-12-23 2017-01-11 Zhu, J.,Dong, J.,Batiste, L.,Unzue, A.,Dolbois, A.,Pascanu, V.,Sledz, P.,Nevado, C.,Caflisch, A. Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett 2018 9 929 934 5M87 28059071 Crystal structure of Eremococcus coleocola manganese transporter 2016-10-28 2017-01-11 Ehrnstorfer, I.A.,Manatschal, C.,Arnold, F.M.,Laederach, J.,Dutzler, R. Structural and mechanistic basis of proton-coupled metal ion transport in the SLC11/NRAMP family. Nat Commun 2017 8 14033 14033 5LJD 28057518 Crystal structure of holo human CRBP1/K40L mutant 2016-07-18 2017-01-18 Menozzi, I.,Vallese, F.,Polverini, E.,Folli, C.,Berni, R.,Zanotti, G. Structural and molecular determinants affecting the interaction of retinol with human CRBP1. J. Struct. Biol. 2017 197 330 339 5LJG 28057518 Crystal structure of holo human CRBP1 2016-07-18 2017-01-18 Menozzi, I.,Vallese, F.,Polverini, E.,Folli, C.,Berni, R.,Zanotti, G. Structural and molecular determinants affecting the interaction of retinol with human CRBP1. J. Struct. Biol. 2017 197 330 339 5LJH 28057518 Crystal structure of human apo CRBP1/K40L mutant 2016-07-18 2017-01-18 Menozzi, I.,Vallese, F.,Polverini, E.,Folli, C.,Berni, R.,Zanotti, G. Structural and molecular determinants affecting the interaction of retinol with human CRBP1. J. Struct. Biol. 2017 197 330 339 5LYJ Tubulin-Combretastatin A4 complex 2016-09-28 2017-01-18 Gaspari, R.,Prota, A.E.,Bargsten, K.,Cavalli, A.,Steinmetz, M.O. Structural basis of cis- and trans-combretastatin binding to tubulin Chem 2017 0 0 0 5M0J 28092367 Crystal structure of the cytoplasmic complex with She2p, She3p, and the ASH1 mRNA E3-localization element 2016-10-05 2017-01-18 Edelmann, F.T.,Schlundt, A.,Heym, R.G.,Jenner, A.,Niedner-Boblenz, A.,Syed, M.I.,Paillart, J.C.,Stehle, R.,Janowski, R.,Sattler, M.,Jansen, R.P.,Niessing, D. Molecular architecture and dynamics of ASH1 mRNA recognition by its mRNA-transport complex. Nat. Struct. Mol. Biol. 2017 24 152 161 5M4C 28085026 Complex structure of human protein kinase CK2 catalytic subunit with a thieno[2,3-d]pyrimidin inhibitor crystallized under low-salt conditions 2016-10-18 2017-01-18 Niefind, K.,Bischoff, N.,Golub, A.G.,Bdzhola, V.G.,Balanda, A.O.,Prykhod'ko, A.O.,Yarmoluk, S.M. Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor. Pharmaceuticals 2017 10 0 0 5M4U 28085026 ORTHORHOMBIC COMPLEX STRUCTURE OF HUMAN PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') WITH THE INHIBITOR 4'-CARBOXY-6,8-CHLORO- FLAVONOL (FLC21) 2016-10-19 2017-01-18 Niefind, K.,Bischoff, N.,Golub, A.G.,Bdzhola, V.G.,Balanda, A.O.,Prykhod'ko, A.O.,Yarmoluk, S.M. Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor. Pharmaceuticals 2017 10 0 0 5M56 28085026 Monoclinic complex structure of human protein kinase CK2 catalytic subunit (isoform CK2alpha') with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) 2016-10-20 2017-01-18 Niefind, K.,Bischoff, N.,Golub, A.G.,Bdzhola, V.G.,Balanda, A.O.,Prykhod'ko, A.O.,Yarmoluk, S.M. Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor. Pharmaceuticals 2017 10 0 0 5U9D 28056160 Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library 2016-12-16 2017-01-18 Cuozzo, J.W.,Centrella, P.A.,Gikunju, D.,Habeshian, S.,Hupp, C.D.,Keefe, A.D.,Sigel, E.A.,Soutter, H.H.,Thomson, H.A.,Zhang, Y.,Clark, M.A. Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library. Chembiochem 2017 18 864 871 5WY9 Apo form crystal structure of human Lipocalin PGDS . 2017-01-11 2017-01-25 Saif, M.,Pervushin, K. To be published To Be Published 0 0 0 0 5MX3 Structure of DC8E8 Fab crystallized at pH 8.5 2017-01-20 2017-02-01 Skrabana, R. Structure of DC8E8 Fab crystallized at pH 8.5 To be published 0 0 0 0 5T89 28111021 Crystal structure of VEGF-A in complex with VEGFR-1 domains D1-6 2016-09-07 2017-02-01 Markovic-Mueller, S.,Stuttfeld, E.,Asthana, M.,Weinert, T.,Bliven, S.,Goldie, K.N.,Kisko, K.,Capitani, G.,Ballmer-Hofer, K. Structure of the Full-length VEGFR-1 Extracellular Domain in Complex with VEGF-A. Structure 2017 25 341 352 5G2S 27803248 Crystal structure of the Mo-insertase domain Cnx1E from Arabidopsis thaliana in complex with molybdate 2016-04-13 2017-02-15 Krausze, J.,Probst, C.,Curth, U.,Reichelt, J.,Saha, S.,Schafflik, D.,Heinz, D.W.,Mendel, R.R.,Kruse, T. Dimerization of the Plant Molybdenum Insertase Cnx1E is Required for Synthesis of the Molybdenum Cofactor. Biochem.J. 2017 474 163 0 5LU3 28179427 The Structure of Spirochaeta thermophila CBM64 2016-09-07 2017-02-15 Pires, V.M.,Pereira, P.M.,Bras, J.L.,Correia, M.,Cardoso, V.,Bule, P.,Alves, V.D.,Najmudin, S.,Venditto, I.,Ferreira, L.M.,Romao, M.J.,Carvalho, A.L.,Fontes, C.M.,Prazeres, D.M. Stability and Ligand Promiscuity of Type A Carbohydrate-binding Modules Are Illustrated by the Structure of Spirochaeta thermophila StCBM64C. J. Biol. Chem. 2017 292 4847 4860 5M2F 28161411 Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 2016-10-12 2017-02-15 Ruiz, F.X.,Crespo, I.,Alvarez, S.,Porte, S.,Gimenez-Dejoz, J.,Cousido-Siah, A.,Mitschler, A.,de Lera, A.R.,Pares, X.,Podjarny, A.,Farres, J. Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008. Chem. Biol. Interact. 2017 276 174 181 5HR0 28181556 Crystal structure of thioredoxin E101G mutant 2016-01-22 2017-02-22 Noguera, M.E.,Vazquez, D.S.,Ferrer-Sueta, G.,Agudelo, W.A.,Howard, E.,Rasia, R.M.,Manta, B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants. Sci Rep 2017 7 42343 42343 5HR1 28181556 Crystal structure of thioredoxin L107A mutant 2016-01-22 2017-02-22 Noguera, M.E.,Vazquez, D.S.,Ferrer-Sueta, G.,Agudelo, W.A.,Howard, E.,Rasia, R.M.,Manta, B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants. Sci Rep 2017 7 42343 42343 5HR2 28181556 Crystal structure of thioredoxin L94A mutant 2016-01-22 2017-02-22 Noguera, M.E.,Vazquez, D.S.,Ferrer-Sueta, G.,Agudelo, W.A.,Howard, E.,Rasia, R.M.,Manta, B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants. Sci Rep 2017 7 42343 42343 5HR3 28181556 Crystal structure of thioredoxin N106A mutant 2016-01-22 2017-02-22 Noguera, M.E.,Vazquez, D.S.,Ferrer-Sueta, G.,Agudelo, W.A.,Howard, E.,Rasia, R.M.,Manta, B.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Santos, J. Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants. Sci Rep 2017 7 42343 42343 5LGU 28186757 Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34 2016-07-08 2017-02-22 Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C. Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J. Med. Chem. 2017 60 1693 1715 5LHG 28186757 Structure of the KDM1A/CoREST complex with the inhibitor 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide 2016-07-11 2017-02-22 Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C. Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J. Med. Chem. 2017 60 1693 1715 5LHH 28186757 Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide 2016-07-11 2017-02-22 Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C. Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J. Med. Chem. 2017 60 1693 1715 5LHI 28186757 Structure of the KDM1A/CoREST complex with the inhibitor N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide 2016-07-12 2017-02-22 Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C. Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J. Med. Chem. 2017 60 1693 1715 5M7E 28276440 Tubulin-BKM120 complex 2016-10-27 2017-02-22 Bohnacker, T.,Prota, A.E.,Beaufils, F.,Burke, J.E.,Melone, A.,Inglis, A.J.,Rageot, D.,Sele, A.M.,Cmiljanovic, V.,Cmiljanovic, N.,Bargsten, K.,Aher, A.,Akhmanova, A.,Diaz, J.F.,Fabbro, D.,Zvelebil, M.,Williams, R.L.,Steinmetz, M.O.,Wymann, M.P. Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun 2017 8 14683 14683 5M7G 28276440 Tubulin-MTD147 complex 2016-10-27 2017-02-22 Bohnacker, T.,Prota, A.E.,Beaufils, F.,Burke, J.E.,Melone, A.,Inglis, A.J.,Rageot, D.,Sele, A.M.,Cmiljanovic, V.,Cmiljanovic, N.,Bargsten, K.,Aher, A.,Akhmanova, A.,Diaz, J.F.,Fabbro, D.,Zvelebil, M.,Williams, R.L.,Steinmetz, M.O.,Wymann, M.P. Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun 2017 8 14683 14683 5M8G 28276440 Tubulin-MTD265 complex 2016-10-28 2017-02-22 Bohnacker, T.,Prota, A.E.,Beaufils, F.,Burke, J.E.,Melone, A.,Inglis, A.J.,Rageot, D.,Sele, A.M.,Cmiljanovic, V.,Cmiljanovic, N.,Bargsten, K.,Aher, A.,Akhmanova, A.,Diaz, J.F.,Fabbro, D.,Zvelebil, M.,Williams, R.L.,Steinmetz, M.O.,Wymann, M.P. Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun 2017 8 14683 14683 5MPT 28238725 Structure of the citrinin polyketide synthase CMeT domain 2016-12-19 2017-02-22 Storm, P.A.,Herbst, D.A.,Maier, T.,Townsend, C.A. Functional and Structural Analysis of Programmed C-Methylation in the Biosynthesis of the Fungal Polyketide Citrinin. Cell Chem Biol 2017 24 316 325 5MPT 28238725 Structure of the citrinin polyketide synthase CMeT domain 2016-12-19 2017-02-22 Storm, P.A.,Herbst, D.A.,Maier, T.,Townsend, C.A. Functional and Structural Analysis of Programmed C-Methylation in the Biosynthesis of the Fungal Polyketide Citrinin. Cell Chem Biol 2017 24 316 325 5MPT 28238725 Structure of the citrinin polyketide synthase CMeT domain 2016-12-19 2017-02-22 Storm, P.A.,Herbst, D.A.,Maier, T.,Townsend, C.A. Functional and Structural Analysis of Programmed C-Methylation in the Biosynthesis of the Fungal Polyketide Citrinin. Cell Chem Biol 2017 24 316 325 5EU0 FIC domain of Bep1 from Bartonella rochalimae in complex with BiaA 2015-11-18 2017-03-01 Dietz, N.,Harms, A.,Sorg, I.,Mas, G.,Goepfert, A.,Hiller, S.,Schirmer, T.,Dehio, C. Molecular basis for Rho-family GTPase discrimination by a bacterial virulence factor to be published 0 0 0 0 5LXT 28207984 Tubulin-Discodermolide complex 2016-09-22 2017-03-01 Prota, A.E.,Bargsten, K.,Redondo-Horcajo, M.,Smith, A.B.,Yang, C.H.,McDaid, H.M.,Paterson, I.,Horwitz, S.B.,Fernando Diaz, J.,Steinmetz, M.O. Structural Basis of Microtubule Stabilization by Discodermolide. Chembiochem 2017 18 905 909 5L8R 28248295 The structure of plant photosystem I super-complex at 2.6 angstrom resolution. 2016-06-08 2017-03-15 Mazor, Y.,Borovikova, A.,Caspy, I.,Nelson, N. Structure of the plant photosystem I supercomplex at 2.6 angstrom resolution. Nat Plants 2017 3 17014 17014 5MOY 28252640 Crystal structure of the BoNT/A2 receptor-binding domain in complex with the luminal domain of its neuronal receptor SV2C 2016-12-14 2017-03-15 Benoit, R.M.,Scharer, M.A.,Wieser, M.M.,Li, X.,Frey, D.,Kammerer, R.A. Crystal structure of the BoNT/A2 receptor-binding domain in complex with the luminal domain of its neuronal receptor SV2C. Sci Rep 2017 7 43588 43588 5JSK 28319099 The 3D structure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough in the reduced state at 0.95 Angstrom resolution 2016-05-08 2017-03-22 Marques, M.C.,Tapia, C.,Gutierrez-Sanz, O.,Ramos, A.R.,Keller, K.L.,Wall, J.D.,De Lacey, A.L.,Matias, P.M.,Pereira, I.A.C. The direct role of selenocysteine in [NiFeSe] hydrogenase maturation and catalysis. Nat. Chem. Biol. 2017 13 544 550 5K31 28281531 Crystal structure of Human fibrillar procollagen type I C-propeptide Homo-trimer 2016-05-19 2017-03-22 Sharma, U.,Carrique, L.,Vadon-Le Goff, S.,Mariano, N.,Georges, R.N.,Delolme, F.,Koivunen, P.,Myllyharju, J.,Moali, C.,Aghajari, N.,Hulmes, D.J. Structural basis of homo- and heterotrimerization of collagen I. Nat Commun 2017 8 14671 14671 5M8D 28276440 Tubulin MTD265-R1 complex 2016-10-28 2017-03-22 Bohnacker, T.,Prota, A.E.,Beaufils, F.,Burke, J.E.,Melone, A.,Inglis, A.J.,Rageot, D.,Sele, A.M.,Cmiljanovic, V.,Cmiljanovic, N.,Bargsten, K.,Aher, A.,Akhmanova, A.,Diaz, J.F.,Fabbro, D.,Zvelebil, M.,Williams, R.L.,Steinmetz, M.O.,Wymann, M.P. Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun 2017 8 14683 14683 5IL5 Crystal structure of the dehydratase domain of MlnD from Bacillus amyloliquefaciens 2016-03-04 2017-03-29 Jakob, R.P.,Muller, R.,Herbst, D.A.,Maier, T. Crystal Structures of Dehydratase Domains from trans-AT Polyketide Biosynthetic Pathways To Be Published 0 0 0 0 5K1V 28337326 Crystal structure of Endoplasmic Reticulum aminopeptidase 2 (ERAP2) in complex with a diaminobenzoic acid derivative ligand. 2016-05-18 2017-03-29 Mpakali, A.,Giastas, P.,Deprez-Poulain, R.,Papakyriakou, A.,Koumantou, D.,Gealageas, R.,Tsoukalidou, S.,Vourloumis, D.,Mavridis, I.M.,Stratikos, E.,Saridakis, E. Crystal Structures of ERAP2 Complexed with Inhibitors Reveal Pharmacophore Requirements for Optimizing Inhibitor Potency. ACS Med Chem Lett 2017 8 333 337 5MQV 28338621 Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide 2016-12-20 2017-04-05 Halekotte, J.,Witt, L.,Ianes, C.,Kruger, M.,Buhrmann, M.,Rauh, D.,Pichlo, C.,Brunstein, E.,Luxenburger, A.,Baumann, U.,Knippschild, U.,Bischof, J.,Peifer, C. Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules 2017 22 0 0 5MTN 28347651 Monobody Mb(Lck_1) bound to Lck-Sh2 2017-01-10 2017-04-05 Kukenshoner, T.,Schmit, N.E.,Bouda, E.,Sha, F.,Pojer, F.,Koide, A.,Seeliger, M.,Koide, S.,Hantschel, O. Selective Targeting of SH2 Domain-Phosphotyrosine Interactions of Src Family Tyrosine Kinases with Monobodies. J. Mol. Biol. 2017 429 1364 1380 5MTN 28347651 Monobody Mb(Lck_1) bound to Lck-Sh2 2017-01-10 2017-04-05 Kukenshoner, T.,Schmit, N.E.,Bouda, E.,Sha, F.,Pojer, F.,Koide, A.,Seeliger, M.,Koide, S.,Hantschel, O. Selective Targeting of SH2 Domain-Phosphotyrosine Interactions of Src Family Tyrosine Kinases with Monobodies. J. Mol. Biol. 2017 429 1364 1380 5N40 28370712 Structure of Yersinia pseudotuberculosis adhesin InvE 2017-02-09 2017-04-12 Sadana, P.,Monnich, M.,Unverzagt, C.,Scrima, A. Structure of the Y. pseudotuberculosis adhesin InvasinE. Protein Sci. 2017 26 1182 1195 5MFR 28383176 The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-5,7,8,9-tetrahydrobenzocyclohepten-6-one 2016-11-18 2017-04-19 Peng, G.,McEwen, A.G.,Olieric, V.,Schmitt, C.,Albrecht, S.,Cavarelli, J.,Tarnus, C. Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis. Proteins 2017 85 1413 1421 5MFS 28383176 The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one 2016-11-18 2017-04-19 Peng, G.,McEwen, A.G.,Olieric, V.,Schmitt, C.,Albrecht, S.,Cavarelli, J.,Tarnus, C. Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis. Proteins 2017 85 1413 1421 5MFT 28383176 The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one 2016-11-18 2017-04-19 Peng, G.,McEwen, A.G.,Olieric, V.,Schmitt, C.,Albrecht, S.,Cavarelli, J.,Tarnus, C. Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis. Proteins 2017 85 1413 1421 5MZN 28408439 Helicase Sen1 2017-02-01 2017-04-19 Leonaite, B.,Han, Z.,Basquin, J.,Bonneau, F.,Libri, D.,Porrua, O.,Conti, E. Sen1 has unique structural features grafted on the architecture of the Upf1-like helicase family. EMBO J. 2017 36 1590 1604 5UKW 28370139 Crystal structure of human Glucose 6-phosphate Dehydrogenase mutant (A277C) complexed with G6P 2017-01-23 2017-04-19 Ranzani, A.T.,Cordeiro, A.T. Mutations in the tetramer interface of human glucose-6-phosphate dehydrogenase reveals kinetic differences between oligomeric states. FEBS Lett. 2017 591 1278 1284 5LB7 28436967 Complex structure between p60N/p80C katanin and a peptide derived from ASPM 2016-06-15 2017-04-26 Jiang, K.,Rezabkova, L.,Hua, S.,Liu, Q.,Capitani, G.,Maarten Altelaar, A.F.,Heck, A.J.R.,Kammerer, R.A.,Steinmetz, M.O.,Akhmanova, A. Microtubule minus-end regulation at spindle poles by an ASPM-katanin complex. Nat. Cell Biol. 2017 19 480 492 5MMN 28406299 E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea 2016-12-12 2017-04-26 Panchaud, P.,Bruyere, T.,Blumstein, A.C.,Bur, D.,Chambovey, A.,Ertel, E.A.,Gude, M.,Hubschwerlen, C.,Jacob, L.,Kimmerlin, T.,Pfeifer, T.,Prade, L.,Seiler, P.,Ritz, D.,Rueedi, G. Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem. 2017 60 3755 3775 5MMO 28406299 E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester 2016-12-12 2017-04-26 Panchaud, P.,Bruyere, T.,Blumstein, A.C.,Bur, D.,Chambovey, A.,Ertel, E.A.,Gude, M.,Hubschwerlen, C.,Jacob, L.,Kimmerlin, T.,Pfeifer, T.,Prade, L.,Seiler, P.,Ritz, D.,Rueedi, G. Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem. 2017 60 3755 3775 5MMP 28406299 E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea 2016-12-12 2017-04-26 Panchaud, P.,Bruyere, T.,Blumstein, A.C.,Bur, D.,Chambovey, A.,Ertel, E.A.,Gude, M.,Hubschwerlen, C.,Jacob, L.,Kimmerlin, T.,Pfeifer, T.,Prade, L.,Seiler, P.,Ritz, D.,Rueedi, G. Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem. 2017 60 3755 3775 5NBT 28436967 Apo structure of p60N/p80C katanin 2017-03-02 2017-04-26 Jiang, K.,Rezabkova, L.,Hua, S.,Liu, Q.,Capitani, G.,Maarten Altelaar, A.F.,Heck, A.J.R.,Kammerer, R.A.,Steinmetz, M.O.,Akhmanova, A. Microtubule minus-end regulation at spindle poles by an ASPM-katanin complex. Nat. Cell Biol. 2017 19 480 492 5JCQ Crystal structure of the FimH lectin domain from E.coli K12 in complex with methyl alpha-D-mannopyrannoside in spacegroup P21 2016-04-15 2017-05-10 Jakob, R.P.,Rabbani, S.,Ernst, B.,Maier, T. Crystal structure of the FimH lectin domain from E.coli K12 in complex with methyl alpha-D-mannopyrannoside in spacegroup P21 To Be Published 0 0 0 0 5JCR Crystal structure of the FimH lectin domain from E.coli K12 in complex with methyl alpha-D-mannopyrannoside in spacegroup P212121 2016-04-15 2017-05-10 Jakob, R.P.,Rabbani, S.,Ernst, B.,Maier, T. Crystal structure of the FimH lectin domain from E.coli K12 in complex with methyl alpha-D-mannopyrannoside in spacegroup P212121 To Be Published 0 0 0 0 5JKK 30351078 Crystal structure of the negatively supercharged variant Ftn(neg) of human heavy chain ferritin 2016-04-26 2017-05-10 Kunzle, M.,Eckert, T.,Beck, T. Metal-Assisted Assembly of Protein Containers Loaded with Inorganic Nanoparticles. Inorg.Chem. 2018 57 13431 13436 5G5K 28482153 Crystal structure of NagZ from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin 2016-05-25 2017-05-17 Acebron, I.,Mahasenan, K.V.,De Benedetti, S.,Lee, M.,Artola-Recolons, C.,Hesek, D.,Wang, H.,Hermoso, J.A.,Mobashery, S. Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa. J. Am. Chem. Soc. 2017 139 6795 6798 5G5R 28502790 CBS domain tandem of site-2 protease from Archaeoglobus fulgidus in complex with llama Nanobody - apo form 2016-06-02 2017-05-24 Schacherl, M.,Gompert, M.,Pardon, E.,Lamkemeyer, T.,Steyaert, J.,Baumann, U. Crystallographic and biochemical characterization of the dimeric architecture of site-2 protease. Biochim. Biophys. Acta 2017 1859 1859 1871 5LHM 27990630 Crystal Structure of SafC from Myxococcus xanthus apo-Form 2016-07-12 2017-05-24 Siegrist, J.,Netzer, J.,Mordhorst, S.,Karst, L.,Gerhardt, S.,Einsle, O.,Richter, M.,Andexer, J.N. Functional and structural characterisation of a bacterial O-methyltransferase and factors determining regioselectivity. FEBS Lett. 2017 591 312 321 5N10 28510303 Cucurbit[8]uril and 14-3-3 based binary bivalent supramolecular-protein assembly platform 2017-02-04 2017-05-24 de Vink, P.J.,Briels, J.M.,Schrader, T.,Milroy, L.G.,Brunsveld, L.,Ottmann, C. A Binary Bivalent Supramolecular Assembly Platform Based on Cucurbit[8]uril and Dimeric Adapter Protein 14-3-3. Angew. Chem. Int. Ed. Engl. 2017 56 8998 9002 5K6J Human Phospodiesterase 4B in complex with pyridyloxy-benzoxaborole based inhibitor 2016-05-24 2017-05-31 Dong, C.,Jarnagin, K. To be published To Be Published 0 0 0 0 5MZX 28508504 Crystal structure of the decarboxylase AibA/AibB in complex with 4'-diphospho pantetheine 2017-02-02 2017-05-31 Bock, T.,Luxenburger, E.,Hoffmann, J.,Schutza, V.,Feiler, C.,Muller, R.,Blankenfeldt, W. AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus. Angew. Chem. Int. Ed. Engl. 2017 56 9986 9989 5N00 28508504 Crystal structure of the decarboxylase AibA/AibB C56A variant 2017-02-02 2017-05-31 Bock, T.,Luxenburger, E.,Hoffmann, J.,Schutza, V.,Feiler, C.,Muller, R.,Blankenfeldt, W. AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus. Angew. Chem. Int. Ed. Engl. 2017 56 9986 9989 5GNB 28534504 Crystal Structure of the Receptor Binding Domain of the Spike Glycoprotein of Human Betacoronavirus HKU1 (HKU1 1A-CTD, 2.3 angstrom, native-SAD phasing) 2016-07-20 2017-06-07 Ou, X.,Guan, H.,Qin, B.,Mu, Z.,Wojdyla, J.A.,Wang, M.,Dominguez, S.R.,Qian, Z.,Cui, S. Crystal structure of the receptor binding domain of the spike glycoprotein of human betacoronavirus HKU1 Nat Commun 2017 8 15216 15216 5NK0 28544567 Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1j 2017-03-31 2017-06-07 Heinzlmeir, S.,Lohse, J.,Treiber, T.,Kudlinzki, D.,Linhard, V.,Gande, S.L.,Sreeramulu, S.,Saxena, K.,Liu, X.,Wilhelm, M.,Schwalbe, H.,Kuster, B.,Medard, G. Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors. ChemMedChem 2017 12 999 1011 5NKE 28544567 Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3a 2017-03-31 2017-06-07 Heinzlmeir, S.,Lohse, J.,Treiber, T.,Kudlinzki, D.,Linhard, V.,Gande, S.L.,Sreeramulu, S.,Saxena, K.,Liu, X.,Wilhelm, M.,Schwalbe, H.,Kuster, B.,Medard, G. Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors. ChemMedChem 2017 12 999 1011 5NXL 28544744 Formylglycine generating enzyme from T. curvata in complex with Ag(I) 2017-05-10 2017-06-07 Meury, M.,Knop, M.,Seebeck, F.P. Structural Basis for Copper-Oxygen Mediated C-H Bond Activation by the Formylglycine-Generating Enzyme. Angew. Chem. Int. Ed. Engl. 2017 56 8115 8119 5NYY 28544744 Formylglycine generating enzyme from T. curvata in complex with Cd(II) 2017-05-12 2017-06-07 Meury, M.,Knop, M.,Seebeck, F.P. Structural Basis for Copper-Oxygen Mediated C-H Bond Activation by the Formylglycine-Generating Enzyme. Angew. Chem. Int. Ed. Engl. 2017 56 8115 8119 5UP3 28337323 Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure 2017-02-01 2017-06-07 Lanier, M.,Pickens, J.,Bigi, S.V.,Bradshaw-Pierce, E.L.,Chambers, A.,Cheruvallath, Z.S.,Cole, D.,Dougan, D.R.,Ermolieff, J.,Gibson, T.,Halkowycz, P.,Hirokawa, A.,Ivetac, A.,Miura, J.,Nunez, E.,Sabat, M.,Tyhonas, J.,Wang, H.,Wang, X.,Swann, S. Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure. ACS Med Chem Lett 2017 8 316 320 5VB6 28546429 X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide 2017-03-28 2017-06-07 Li, X.,Anderson, M.,Collin, D.,Muegge, I.,Wan, J.,Brennan, D.,Kugler, S.,Terenzio, D.,Kennedy, C.,Lin, S.,Labadia, M.E.,Cook, B.,Hughes, R.,Farrow, N.A. Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors. J. Biol. Chem. 2017 292 11618 11630 5LDY Structure of Yersinia pseudotuberculosis InvD 2016-06-28 2017-06-14 Sadana, P.,Geyer, R.,Pezoldt, J.,Helmsing, S.,Huehn, J.,Hust, M.,Dersch, P.,Scrima, A. The invasin D protein from Yersinia pseudotuberculosis selectively binds the Fab region of host antibodies and affects colonization of the intestine J.Biol.Chem. 2018 0 0 0 5N74 28552577 Microtubule end binding protein complex 2017-02-18 2017-06-14 Kumar, A.,Manatschal, C.,Rai, A.,Grigoriev, I.,Degen, M.S.,Jaussi, R.,Kretzschmar, I.,Prota, A.E.,Volkmer, R.,Kammerer, R.A.,Akhmanova, A.,Steinmetz, M.O. Short Linear Sequence Motif LxxPTPh Targets Diverse Proteins to Growing Microtubule Ends. Structure 2017 25 924 0 5NFV 28431230 Crystal structure of catalytically inactive FnCas12 mutant bound to an R-loop structure containing a pre-crRNA mimic and full-length DNA target 2017-03-16 2017-06-14 Swarts, D.C.,van der Oost, J.,Jinek, M. Structural Basis for Guide RNA Processing and Seed-Dependent DNA Targeting by CRISPR-Cas12a. Mol. Cell 2017 66 221 0 5NG6 28431230 Crystal structure of FnCas12a bound to a crRNA 2017-03-16 2017-06-14 Swarts, D.C.,van der Oost, J.,Jinek, M. Structural Basis for Guide RNA Processing and Seed-Dependent DNA Targeting by CRISPR-Cas12a. Mol. Cell 2017 66 221 0 5NVR 28604726 Crystal structure of the Rif1 N-terminal domain (RIF1-NTD) from Saccharomyces cerevisiae 2017-05-04 2017-06-14 Mattarocci, S.,Reinert, J.K.,Bunker, R.D.,Fontana, G.A.,Shi, T.,Klein, D.,Cavadini, S.,Faty, M.,Shyian, M.,Hafner, L.,Shore, D.,Thoma, N.H.,Rass, U. Rif1 maintains telomeres and mediates DNA repair by encasing DNA ends. Nat. Struct. Mol. Biol. 2017 24 588 595 5NW5 28604726 Crystal structure of the Rif1 N-terminal domain (RIF1-NTD) from Saccharomyces cerevisiae in complex with DNA 2017-05-05 2017-06-14 Mattarocci, S.,Reinert, J.K.,Bunker, R.D.,Fontana, G.A.,Shi, T.,Klein, D.,Cavadini, S.,Faty, M.,Shyian, M.,Hafner, L.,Shore, D.,Thoma, N.H.,Rass, U. Rif1 maintains telomeres and mediates DNA repair by encasing DNA ends. Nat. Struct. Mol. Biol. 2017 24 588 595 5L4V Crystal structure of FimH lectin domain in complex with 3-Deoxy-Heptylmannoside 2016-05-26 2017-06-21 Zihlmann, P.,Jiang, X.,Sager, C.P.,Fiege, B.,Jakob, R.P.,Siegrist, S.,Zalewski, A.,Rabbani, S.,Eris, D.,Silbermann, M.,Pang, L.,Muhlethaler, T.,Sharpe, T.,Maier, T.,Ernst, B. High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published 0 0 0 0 5LDB 29531036 Crystal Structure of Polyphosphate Kinase from Meiothermus ruber bound to ADP 2016-06-24 2017-06-21 Parnell, A.E.,Mordhorst, S.,Kemper, F.,Giurrandino, M.,Prince, J.P.,Schwarzer, N.J.,Hofer, A.,Wohlwend, D.,Jessen, H.J.,Gerhardt, S.,Einsle, O.,Oyston, P.C.F.,Andexer, J.N.,Roach, P.L. Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures. Proc. Natl. Acad. Sci. U.S.A. 2018 115 3350 3355 5LOG 27990630 Crystal Structure of SafC from Myxococcus xanthus bound to SAM 2016-08-09 2017-06-21 Siegrist, J.,Netzer, J.,Mordhorst, S.,Karst, L.,Gerhardt, S.,Einsle, O.,Richter, M.,Andexer, J.N. Functional and structural characterisation of a bacterial O-methyltransferase and factors determining regioselectivity. FEBS Lett. 2017 591 312 321 5NJH 28579361 Triazolopyrimidines stabilize microtubules by binding to the vinca inhibitor site of tubulin 2017-03-28 2017-06-21 Saez-Calvo, G.,Sharma, A.,Balaguer, F.A.,Barasoain, I.,Rodriguez-Salarichs, J.,Olieric, N.,Munoz-Hernandez, H.,Berbis, M.A.,Wendeborn, S.,Penalva, M.A.,Matesanz, R.,Canales, A.,Prota, A.E.,Jimenez-Barbero, J.,Andreu, J.M.,Lamberth, C.,Steinmetz, M.O.,Diaz, J.F. Triazolopyrimidines Are Microtubule-Stabilizing Agents that Bind the Vinca Inhibitor Site of Tubulin. Cell Chem Biol 2017 24 737 0 5NKL 28594080 Crystal structure of the large fragment of DNA polymerase I from Thermus Aquaticus in a closed ternary complex with the artificial base pair dDs-dPxTP 2017-03-31 2017-06-28 Betz, K.,Kimoto, M.,Diederichs, K.,Hirao, I.,Marx, A. Structural Basis for Expansion of the Genetic Alphabet with an Artificial Nucleobase Pair. Angew. Chem. Int. Ed. Engl. 2017 56 12000 12003 5LPU 28669632 Crystal structure of Annexin A2 complexed with S100A4 2016-08-15 2017-07-05 Ecsedi, P.,Kiss, B.,Gogl, G.,Radnai, L.,Buday, L.,Koprivanacz, K.,Liliom, K.,Leveles, I.,Vertessy, B.,Jeszenoi, N.,Hetenyi, C.,Schlosser, G.,Katona, G.,Nyitray, L. Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding. Structure 2017 25 1195 0 5LPX 28669632 Crystal structure of PKC phosphorylation-mimicking mutant (S26E) Annexin A2 2016-08-15 2017-07-05 Ecsedi, P.,Kiss, B.,Gogl, G.,Radnai, L.,Buday, L.,Koprivanacz, K.,Liliom, K.,Leveles, I.,Vertessy, B.,Jeszenoi, N.,Hetenyi, C.,Schlosser, G.,Katona, G.,Nyitray, L. Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding. Structure 2017 25 1195 0 5LQ0 28669632 Crystal structure of Tyr24 phosphorylated Annexin A2 at 2.9 A resolution 2016-08-15 2017-07-05 Ecsedi, P.,Kiss, B.,Gogl, G.,Radnai, L.,Buday, L.,Koprivanacz, K.,Liliom, K.,Leveles, I.,Vertessy, B.,Jeszenoi, N.,Hetenyi, C.,Schlosser, G.,Katona, G.,Nyitray, L. Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding. Structure 2017 25 1195 0 5LQ2 28669632 Crystal structure of Tyr24 phosphorylated Annexin A2 at 3.4 A resolution 2016-08-15 2017-07-05 Ecsedi, P.,Kiss, B.,Gogl, G.,Radnai, L.,Buday, L.,Koprivanacz, K.,Liliom, K.,Leveles, I.,Vertessy, B.,Jeszenoi, N.,Hetenyi, C.,Schlosser, G.,Katona, G.,Nyitray, L. Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding. Structure 2017 25 1195 0 5MDI 28663553 Crystal structure of TDP-43 N-terminal domain at 2.1 A resolution 2016-11-11 2017-07-05 Afroz, T.,Hock, E.M.,Ernst, P.,Foglieni, C.,Jambeau, M.,Gilhespy, L.A.B.,Laferriere, F.,Maniecka, Z.,Pluckthun, A.,Mittl, P.,Paganetti, P.,Allain, F.H.T.,Polymenidou, M. Functional and dynamic polymerization of the ALS-linked protein TDP-43 antagonizes its pathologic aggregation. Nat Commun 2017 8 45 45 5O7A 28640209 Quinolin-6-yloxyacetamides are microtubule destabilizing agents that bind to the colchicine site of tubulin 2017-06-08 2017-07-05 Sharma, A.,Saez-Calvo, G.,Olieric, N.,de Asis Balaguer, F.,Barasoain, I.,Lamberth, C.,Diaz, J.F.,Steinmetz, M.O. Quinolin-6-Yloxyacetamides Are Microtubule Destabilizing Agents That Bind to the Colchicine Site of Tubulin. Int J Mol Sci 2017 18 0 0 5XVU 29743645 Crystal structure of the protein kinase CK2 catalytic domain from Plasmodium falciparum bound to ATP 2017-06-28 2017-07-12 Ruiz-Carrillo, D.,Lin, J.Q.,El Sahili, A.,Wei, M.,Sze, S.K.,Cheung, P.C.F.,Doerig, C.,Lescar, J. The protein kinase CK2 catalytic domain from Plasmodium falciparum: crystal structure, tyrosine kinase activity and inhibition. Sci Rep 2018 8 7365 7365 5MFC 28691351 Designed armadillo repeat protein YIIIM5AII in complex with (KR)4-GFP 2016-11-18 2017-07-19 Hansen, S.,Kiefer, J.D.,Madhurantakam, C.,Mittl, P.R.E.,Pluckthun, A. Structures of designed armadillo repeat proteins binding to peptides fused to globular domains. Protein Sci. 2017 26 1942 1952 5MUE 28694484 Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier 2017-01-13 2017-07-19 Aeschimann, W.,Staats, S.,Kammer, S.,Olieric, N.,Jeckelmann, J.M.,Fotiadis, D.,Netscher, T.,Rimbach, G.,Cascella, M.,Stocker, A. Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier. Sci Rep 2017 7 4970 4970 5MUG 28694484 Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier 2017-01-13 2017-07-19 Aeschimann, W.,Staats, S.,Kammer, S.,Olieric, N.,Jeckelmann, J.M.,Fotiadis, D.,Netscher, T.,Rimbach, G.,Cascella, M.,Stocker, A. Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier. Sci Rep 2017 7 4970 4970 5MXJ 28717004 Structure of the Y108F mutant of vanillyl alcohol oxidase 2017-01-23 2017-07-26 Ewing, T.A.,Nguyen, Q.T.,Allan, R.C.,Gygli, G.,Romero, E.,Binda, C.,Fraaije, M.W.,Mattevi, A.,van Berkel, W.J.H. Two tyrosine residues, Tyr-108 and Tyr-503, are responsible for the deprotonation of phenolic substrates in vanillyl-alcohol oxidase. J. Biol. Chem. 2017 292 14668 14679 5MXJ 28717004 Structure of the Y108F mutant of vanillyl alcohol oxidase 2017-01-23 2017-07-26 Ewing, T.A.,Nguyen, Q.T.,Allan, R.C.,Gygli, G.,Romero, E.,Binda, C.,Fraaije, M.W.,Mattevi, A.,van Berkel, W.J.H. Two tyrosine residues, Tyr-108 and Tyr-503, are responsible for the deprotonation of phenolic substrates in vanillyl-alcohol oxidase. J. Biol. Chem. 2017 292 14668 14679 5MXU 28717004 Structure of the Y503F mutant of vanillyl alcohol oxidase 2017-01-24 2017-07-26 Ewing, T.A.,Nguyen, Q.T.,Allan, R.C.,Gygli, G.,Romero, E.,Binda, C.,Fraaije, M.W.,Mattevi, A.,van Berkel, W.J.H. Two tyrosine residues, Tyr-108 and Tyr-503, are responsible for the deprotonation of phenolic substrates in vanillyl-alcohol oxidase. J. Biol. Chem. 2017 292 14668 14679 5MXU 28717004 Structure of the Y503F mutant of vanillyl alcohol oxidase 2017-01-24 2017-07-26 Ewing, T.A.,Nguyen, Q.T.,Allan, R.C.,Gygli, G.,Romero, E.,Binda, C.,Fraaije, M.W.,Mattevi, A.,van Berkel, W.J.H. Two tyrosine residues, Tyr-108 and Tyr-503, are responsible for the deprotonation of phenolic substrates in vanillyl-alcohol oxidase. J. Biol. Chem. 2017 292 14668 14679 5NQI 28707898 E.coli 16S rRNA Sarcin-Ricin Loop containing a 5-hydroxymethylcytosine modification 2017-04-20 2017-07-26 Riml, C.,Lusser, A.,Ennifar, E.,Micura, R. Synthesis, Thermodynamic Properties, and Crystal Structure of RNA Oligonucleotides Containing 5-Hydroxymethylcytosine. J. Org. Chem. 2017 82 7939 7945 5OCL 28731329 Nanobody-anti-VGLUT nanobody complex 2017-07-03 2017-07-26 Schenck, S.,Kunz, L.,Sahlender, D.,Pardon, E.,Geertsma, E.R.,Savtchouk, I.,Suzuki, T.,Neldner, Y.,Stefanic, S.,Steyaert, J.,Volterra, A.,Dutzler, R. Generation and Characterization of Anti-VGLUT Nanobodies Acting as Inhibitors of Transport. Biochemistry 2017 56 3962 3971 5LEB 28894181 Crystal structure of DARPin-DARPin rigid fusion, variant DDD_D12_06_D12_06_D12 2016-06-29 2017-08-02 Wu, Y.,Batyuk, A.,Honegger, A.,Brandl, F.,Mittl, P.R.E.,Pluckthun, A. Rigidly connected multispecific artificial binders with adjustable geometries. Sci Rep 2017 7 11217 11217 5LNB Crystal structure of the de-sumoylating protease 2016-08-03 2017-08-16 Eckhoff, J.,Dohmen, J.,Pichlo, C.,Baumann, U. Crystal structure of the de-sumoylating protease To Be Published 0 0 0 0 5LYW 27998678 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine 2016-09-28 2017-08-16 Heinrich, T.,Buchstaller, H.P.,Cezanne, B.,Rohdich, F.,Bomke, J.,Friese-Hamim, M.,Krier, M.,Knochel, T.,Musil, D.,Leuthner, B.,Zenke, F. Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett. 2017 27 551 556 5LYX 27998678 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline 2016-09-29 2017-08-16 Heinrich, T.,Buchstaller, H.P.,Cezanne, B.,Rohdich, F.,Bomke, J.,Friese-Hamim, M.,Krier, M.,Knochel, T.,Musil, D.,Leuthner, B.,Zenke, F. Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett. 2017 27 551 556 5M0D 28165241 Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 2016-10-04 2017-08-16 Keune, W.J.,Potjewyd, F.,Heidebrecht, T.,Salgado-Polo, F.,Macdonald, S.J.,Chelvarajan, L.,Abdel Latif, A.,Soman, S.,Morris, A.J.,Watson, A.J.,Jamieson, C.,Perrakis, A. Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem. 2017 60 2006 2017 5M0E 28165241 Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 2016-10-04 2017-08-16 Keune, W.J.,Potjewyd, F.,Heidebrecht, T.,Salgado-Polo, F.,Macdonald, S.J.,Chelvarajan, L.,Abdel Latif, A.,Soman, S.,Morris, A.J.,Watson, A.J.,Jamieson, C.,Perrakis, A. Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem. 2017 60 2006 2017 5M0S 28165241 Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 2016-10-05 2017-08-16 Keune, W.J.,Potjewyd, F.,Heidebrecht, T.,Salgado-Polo, F.,Macdonald, S.J.,Chelvarajan, L.,Abdel Latif, A.,Soman, S.,Morris, A.J.,Watson, A.J.,Jamieson, C.,Perrakis, A. Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem. 2017 60 2006 2017 5I8M 29147502 Bicyclic antimibrocial peptides 2016-02-19 2017-08-23 Di Bonaventura, I.,Jin, X.,Visini, R.,Probst, D.,Javor, S.,Gan, B.H.,Michaud, G.,Natalello, A.,Doglia, S.M.,Kohler, T.,van Delden, C.,Stocker, A.,Darbre, T.,Reymond, J.L. Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms. Chem Sci 2017 8 6784 6798 5I8X 29147502 Bicyclic antimibrocial peptides 2016-02-19 2017-08-23 Di Bonaventura, I.,Jin, X.,Visini, R.,Probst, D.,Javor, S.,Gan, B.H.,Michaud, G.,Natalello, A.,Doglia, S.M.,Kohler, T.,van Delden, C.,Stocker, A.,Darbre, T.,Reymond, J.L. Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms. Chem Sci 2017 8 6784 6798 5MIF 28794466 Crystal structure of carboxyl esterase 2 (TmelEST2) from mycorrhizal fungus Tuber melanosporum 2016-11-28 2017-08-23 Cavazzini, D.,Grossi, G.,Levati, E.,Vallese, F.,Montanini, B.,Bolchi, A.,Zanotti, G.,Ottonello, S. A family of archaea-like carboxylesterases preferentially expressed in the symbiotic phase of the mycorrhizal fungus Tuber melanosporum. Sci Rep 2017 7 7628 7628 5NGQ 29147502 Bicyclic antimicrobial peptides 2017-03-20 2017-08-23 Di Bonaventura, I.,Jin, X.,Visini, R.,Probst, D.,Javor, S.,Gan, B.H.,Michaud, G.,Natalello, A.,Doglia, S.M.,Kohler, T.,van Delden, C.,Stocker, A.,Darbre, T.,Reymond, J.L. Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms. Chem Sci 2017 8 6784 6798 5LW2 28894181 Crystal structure of DARPin 5m3_D12 2016-09-15 2017-09-06 Wu, Y.,Batyuk, A.,Honegger, A.,Brandl, F.,Mittl, P.R.E.,Pluckthun, A. Rigidly connected multispecific artificial binders with adjustable geometries. Sci Rep 2017 7 11217 11217 5OE3 28834007 Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 1) 2017-07-07 2017-09-06 Witzgall, F.,Ewert, W.,Blankenfeldt, W. Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis. Chembiochem 2017 18 2045 2055 5OE4 28834007 Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 2) 2017-07-07 2017-09-06 Witzgall, F.,Ewert, W.,Blankenfeldt, W. Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis. Chembiochem 2017 18 2045 2055 5OE5 28834007 Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 3) 2017-07-07 2017-09-06 Witzgall, F.,Ewert, W.,Blankenfeldt, W. Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis. Chembiochem 2017 18 2045 2055 5MFB 28864298 Designed armadillo repeat protein YIII(Dq)4CqI 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFE 28864298 Designed armadillo repeat protein YIIIM5AII in complex with (RR)4 peptide 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFG 28864298 Designed armadillo repeat protein YIIIM5AII in complex with peptide (RR)4 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFH 28864298 Designed armadillo repeat protein YIIIM5AII in complex with peptide (RR)5 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFI 28864298 Designed armadillo repeat protein YIII(Dq.V2)4CqI in complex with peptide (KR)4 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFJ 28864298 Designed armadillo repeat protein YIII(Dq.V2)4CqI in complex with peptide (KR)5 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFM 28864298 Designed armadillo repeat protein peptide fusion YIIIM6AII_GS11_(KR)5 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5MFO 28864298 Designed armadillo repeat protein YIIIM3AIII 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5NES 29163899 Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa 2017-03-11 2017-09-13 He, R.,Di Bonaventura, I.,Visini, R.,Gan, B.H.,Fu, Y.,Probst, D.,Luscher, A.,Kohler, T.,van Delden, C.,Stocker, A.,Hong, W.,Darbre, T.,Reymond, J.L. Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa. Chem Sci 2017 8 7464 7475 5NEY 29163899 Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa 2017-03-13 2017-09-13 He, R.,Di Bonaventura, I.,Visini, R.,Gan, B.H.,Fu, Y.,Probst, D.,Luscher, A.,Kohler, T.,van Delden, C.,Stocker, A.,Hong, W.,Darbre, T.,Reymond, J.L. Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa. Chem Sci 2017 8 7464 7475 5NF0 29163899 Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa 2017-03-13 2017-09-13 He, R.,Di Bonaventura, I.,Visini, R.,Gan, B.H.,Fu, Y.,Probst, D.,Luscher, A.,Kohler, T.,van Delden, C.,Stocker, A.,Hong, W.,Darbre, T.,Reymond, J.L. Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa. Chem Sci 2017 8 7464 7475 5O30 Crystal structure of the novel halohydrin dehalogenase HheG 2017-05-23 2017-09-13 Koopmeiners, J.,Diederich, C.,Solarczek, J.,Voss, H.,Meyer, J.,Blankenfeldt, W.,Schallemy, A. HheG, a Halohydrin Dehalogenase with Activity on Cyclic Epoxides Acs Catalysis 2017 0 0 0 5LXS 28207984 Tubulin-KS-1-199-32 complex 2016-09-22 2017-09-20 Prota, A.E.,Bargsten, K.,Redondo-Horcajo, M.,Smith, A.B.,Yang, C.H.,McDaid, H.M.,Paterson, I.,Horwitz, S.B.,Fernando Diaz, J.,Steinmetz, M.O. Structural Basis of Microtubule Stabilization by Discodermolide. Chembiochem 2017 18 905 909 5MF4 30023505 Tubulin-Dictyostatin complex 2016-11-17 2017-09-20 Trigili, C.,Barasoain, I.,Sanchez-Murcia, P.A.,Bargsten, K.,Redondo-Horcajo, M.,Nogales, A.,Gardner, N.M.,Meyer, A.,Naylor, G.J.,Gomez-Rubio, E.,Gago, F.,Steinmetz, M.O.,Paterson, I.,Prota, A.E.,Diaz, J.F. Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells. ACS Omega 2016 1 1192 1204 5OOQ 28883156 Structure of the Mtr4 Nop53 Complex 2017-08-08 2017-09-20 Falk, S.,Tants, J.N.,Basquin, J.,Thoms, M.,Hurt, E.,Sattler, M.,Conti, E. Structural insights into the interaction of the nuclear exosome helicase Mtr4 with the preribosomal protein Nop53. RNA 2017 23 1780 1787 5LZN 28991265 -TIP microtubule-binding domain 2016-09-30 2017-10-04 Atherton, J.,Jiang, K.,Stangier, M.M.,Luo, Y.,Hua, S.,Houben, K.,van Hooff, J.J.E.,Joseph, A.P.,Scarabelli, G.,Grant, B.J.,Roberts, A.J.,Topf, M.,Steinmetz, M.O.,Baldus, M.,Moores, C.A.,Akhmanova, A. A structural model for microtubule minus-end recognition and protection by CAMSAP proteins. Nat. Struct. Mol. Biol. 2017 24 931 943 5MZ7 28950050 Crystal Structure of the third PDZ domain from the synaptic protein PSD-95 with incorporated Azidohomoalanine 2017-01-31 2017-10-04 Lehner, F.,Kudlinzki, D.,Richter, C.,Muller-Werkmeister, H.M.,Eberl, K.B.,Bredenbeck, J.,Schwalbe, H.,Silvers, R. Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding. Chembiochem 2017 18 2340 2350 5NCI 29163906 GriE in complex with cobalt, alpha-ketoglutarate and l-leucine 2017-03-05 2017-10-04 Lukat, P.,Katsuyama, Y.,Wenzel, S.,Binz, T.,Konig, C.,Blankenfeldt, W.,Bronstrup, M.,Muller, R. Biosynthesis of methyl-proline containing griselimycins, natural products with anti-tuberculosis activity. Chem Sci 2017 8 7521 7527 5NCJ 29163906 GriE in complex with manganese, succinate and (2S,4R)-5-hydroxyleucine 2017-03-05 2017-10-04 Lukat, P.,Katsuyama, Y.,Wenzel, S.,Binz, T.,Konig, C.,Blankenfeldt, W.,Bronstrup, M.,Muller, R. Biosynthesis of methyl-proline containing griselimycins, natural products with anti-tuberculosis activity. Chem Sci 2017 8 7521 7527 5OB3 28939697 iSpinach aptamer 2017-06-26 2017-10-04 Fernandez-Millan, P.,Autour, A.,Ennifar, E.,Westhof, E.,Ryckelynck, M. Crystal structure and fluorescence properties of the iSpinach aptamer in complex with DFHBI. RNA 2017 23 1788 1795 5NPW 28994404 Structure of human ATG5-ATG16L1(ATG5BD) complex (C2) 2017-04-19 2017-10-11 Archna, A.,Scrima, A. Identification, biochemical characterization and crystallization of the central region of human ATG16L1. Acta Crystallogr F Struct Biol 2017 73 560 567 5OV7 28985505 tubulin - rigosertib complex 2017-08-28 2017-10-11 Jost, M.,Chen, Y.,Gilbert, L.A.,Horlbeck, M.A.,Krenning, L.,Menchon, G.,Rai, A.,Cho, M.Y.,Stern, J.J.,Prota, A.E.,Kampmann, M.,Akhmanova, A.,Steinmetz, M.O.,Tanenbaum, M.E.,Weissman, J.S. Combined CRISPRi/a-Based Chemical Genetic Screens Reveal that Rigosertib Is a Microtubule-Destabilizing Agent. Mol. Cell 2017 68 210 0 5OXV 28893533 Structure of the 4_601_157 tetranucleosome (C2 form) 2017-09-07 2017-10-11 Ekundayo, B.,Richmond, T.J.,Schalch, T. Capturing Structural Heterogeneity in Chromatin Fibers. J. Mol. Biol. 2017 429 3031 3042 5XF3 29146919 Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,R-configuration) 2017-04-07 2017-10-11 Davey, G.E.,Adhireksan, Z.,Ma, Z.,Riedel, T.,Sharma, D.,Padavattan, S.,Rhodes, D.,Ludwig, A.,Sandin, S.,Murray, B.S.,Dyson, P.J.,Davey, C.A. Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun 2017 8 1575 1575 5XF4 29146919 Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (S,S-configuration) 2017-04-07 2017-10-11 Davey, G.E.,Adhireksan, Z.,Ma, Z.,Riedel, T.,Sharma, D.,Padavattan, S.,Rhodes, D.,Ludwig, A.,Sandin, S.,Murray, B.S.,Dyson, P.J.,Davey, C.A. Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun 2017 8 1575 1575 5XF5 29146919 Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,S-configuration) 2017-04-07 2017-10-11 Davey, G.E.,Adhireksan, Z.,Ma, Z.,Riedel, T.,Sharma, D.,Padavattan, S.,Rhodes, D.,Ludwig, A.,Sandin, S.,Murray, B.S.,Dyson, P.J.,Davey, C.A. Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun 2017 8 1575 1575 5XF6 29146919 Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having an ethylenediamine linker 2017-04-07 2017-10-11 Davey, G.E.,Adhireksan, Z.,Ma, Z.,Riedel, T.,Sharma, D.,Padavattan, S.,Rhodes, D.,Ludwig, A.,Sandin, S.,Murray, B.S.,Dyson, P.J.,Davey, C.A. Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun 2017 8 1575 1575 5NG1 29023132 TUBULIN-MTC-zampanolide complex 2017-03-16 2017-10-25 Field, J.J.,Pera, B.,Gallego, J.E.,Calvo, E.,Rodriguez-Salarichs, J.,Saez-Calvo, G.,Zuwerra, D.,Jordi, M.,Andreu, J.M.,Prota, A.E.,Menchon, G.,Miller, J.H.,Altmann, K.H.,Diaz, J.F. Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites. J. Nat. Prod. 2018 81 494 505 5OMB 29033322 Crystal structure of K. lactis Ddc2 N-terminus in complex with S. cerevisiae Rfa1 N-OB domain 2017-07-28 2017-10-25 Deshpande, I.,Seeber, A.,Shimada, K.,Keusch, J.J.,Gut, H.,Gasser, S.M. Structural Basis of Mec1-Ddc2-RPA Assembly and Activation on Single-Stranded DNA at Sites of Damage. Mol. Cell 2017 68 431 0 5OMD 29033322 Crystal structure of S. cerevisiae Ddc2 N-terminal coiled-coil domain 2017-07-28 2017-10-25 Deshpande, I.,Seeber, A.,Shimada, K.,Keusch, J.J.,Gut, H.,Gasser, S.M. Structural Basis of Mec1-Ddc2-RPA Assembly and Activation on Single-Stranded DNA at Sites of Damage. Mol. Cell 2017 68 431 0 5H2Q Crystal structure of T brucei phosphodiesterase B2 bound to compound 13e 2016-10-17 2017-11-01 Ng, P.S.,Noble, C.G.,Ng, F.S.B.,Chew, S.H.,Lim, C.C.,Manoharan, V.,Wan, K.F.,Vachaspati, P.,Kaiser, M.,Ma, N.L.,Gedeck, P.,Kounde, C.,Rao, S.P.S. Trypanosomal Phosphodiesterase B1 and B2 as a Potential Therapy for Human African Trypanosomiasis To Be Published 0 0 0 0 5H2R Crystal structure of T brucei phosphodiesterase B2 bound to compound 15b 2016-10-17 2017-11-01 Ng, P.S.,Noble, C.G.,Ng, F.S.B.,Chew, S.H.,Lim, C.C.,Manoharan, V.,Wan, K.F.,Vachaspati, P.,Kaiser, M.,Ma, N.L.,Gedeck, P.,Kounde, C.,Rao, S.P.S. Trypanosomal Phosphodiesterase B1 and B2 as a Potential Therapy for Human African Trypanosomiasis To Be Published 0 0 0 0 5O5K 29087332 X-ray structure of a bacterial adenylyl cyclase soluble domain 2017-06-02 2017-11-01 Vercellino, I.,Rezabkova, L.,Olieric, V.,Polyhach, Y.,Weinert, T.,Kammerer, R.A.,Jeschke, G.,Korkhov, V.M. Role of the nucleotidyl cyclase helical domain in catalytically active dimer formation. Proc. Natl. Acad. Sci. U.S.A. 2017 114 0 0 6ENX 29044784 Zebrafish Sirt5 in complex with stalled bicyclic intermediate of inhibitory compound 10 2017-10-06 2017-11-01 Rajabi, N.,Auth, M.,Troelsen, K.R.,Pannek, M.,Bhatt, D.P.,Fontenas, M.,Hirschey, M.D.,Steegborn, C.,Madsen, A.S.,Olsen, C.A. Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight. Angew. Chem. Int. Ed. Engl. 2017 56 14836 14841 6EO0 29044784 Zebrafish Sirt5 in complex with stalled peptidylimidate and bicyclic intermediate of inhibitory compound 29 2017-10-08 2017-11-01 Rajabi, N.,Auth, M.,Troelsen, K.R.,Pannek, M.,Bhatt, D.P.,Fontenas, M.,Hirschey, M.D.,Steegborn, C.,Madsen, A.S.,Olsen, C.A. Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight. Angew. Chem. Int. Ed. Engl. 2017 56 14836 14841 6EQS 29044784 Human Sirt5 in complex with stalled peptidylimidate intermediate of inhibitory compound 29 2017-10-15 2017-11-01 Rajabi, N.,Auth, M.,Troelsen, K.R.,Pannek, M.,Bhatt, D.P.,Fontenas, M.,Hirschey, M.D.,Steegborn, C.,Madsen, A.S.,Olsen, C.A. Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight. Angew. Chem. Int. Ed. Engl. 2017 56 14836 14841 5MA4 29176615 GFP-binding DARPin fusion gc_K7 2016-11-03 2017-11-08 Hansen, S.,Stuber, J.C.,Ernst, P.,Koch, A.,Bojar, D.,Batyuk, A.,Pluckthun, A. Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity. Sci Rep 2017 7 16292 16292 5MA9 29176615 GFP-binding DARPin fusion gc_R11 2016-11-03 2017-11-08 Hansen, S.,Stuber, J.C.,Ernst, P.,Koch, A.,Bojar, D.,Batyuk, A.,Pluckthun, A. Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity. Sci Rep 2017 7 16292 16292 5MAK 29176615 GFP-binding DARPin fusion gc_R7 2016-11-03 2017-11-08 Hansen, S.,Stuber, J.C.,Ernst, P.,Koch, A.,Bojar, D.,Batyuk, A.,Pluckthun, A. Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity. Sci Rep 2017 7 16292 16292 5N7F 29083550 MAGI-1 complexed with a pRSK1 peptide 2017-02-20 2017-11-08 Gogl, G.,Biri-Kovacs, B.,Poti, A.L.,Vadaszi, H.,Szeder, B.,Bodor, A.,Schlosser, G.,Acs, A.,Turiak, L.,Buday, L.,Alexa, A.,Nyitray, L.,Remenyi, A. Dynamic control of RSK complexes by phosphoswitch-based regulation. FEBS J. 2018 285 46 71 5N7G 29083550 MAGI-1 complexed with a synthetic pRSK1 peptide 2017-02-20 2017-11-08 Gogl, G.,Biri-Kovacs, B.,Poti, A.L.,Vadaszi, H.,Szeder, B.,Bodor, A.,Schlosser, G.,Acs, A.,Turiak, L.,Buday, L.,Alexa, A.,Nyitray, L.,Remenyi, A. Dynamic control of RSK complexes by phosphoswitch-based regulation. FEBS J. 2018 285 46 71 5NOD 29203882 PASTA subunit 4 of Streptococcus pneumoniae STKP crystallized with PEG and succinate 2017-04-12 2017-11-08 Zucchini, L.,Mercy, C.,Garcia, P.S.,Cluzel, C.,Gueguen-Chaignon, V.,Galisson, F.,Freton, C.,Guiral, S.,Brochier-Armanet, C.,Gouet, P.,Grangeasse, C. PASTA repeats of the protein kinase StkP interconnect cell constriction and separation of Streptococcus pneumoniae. Nat Microbiol 2018 3 197 209 5M13 29792401 Synthetic nanobody in complex with MBP 2016-10-07 2017-11-15 Zimmermann, I.,Egloff, P.,Hutter, C.A.,Arnold, F.M.,Stohler, P.,Bocquet, N.,Hug, M.N.,Huber, S.,Siegrist, M.,Hetemann, L.,Gera, J.,Gmur, S.,Spies, P.,Gygax, D.,Geertsma, E.R.,Dawson, R.J.,Seeger, M.A. Synthetic single domain antibodies for the conformational trapping of membrane proteins. Elife 2018 7 0 0 5M14 29792401 Synthetic nanobody in complex with MBP 2016-10-07 2017-11-15 Zimmermann, I.,Egloff, P.,Hutter, C.A.,Arnold, F.M.,Stohler, P.,Bocquet, N.,Hug, M.N.,Huber, S.,Siegrist, M.,Hetemann, L.,Gera, J.,Gmur, S.,Spies, P.,Gygax, D.,Geertsma, E.R.,Dawson, R.J.,Seeger, M.A. Synthetic single domain antibodies for the conformational trapping of membrane proteins. Elife 2018 7 0 0 5M15 29792401 Synthetic nanobody in complex with MBP 2016-10-07 2017-11-15 Zimmermann, I.,Egloff, P.,Hutter, C.A.,Arnold, F.M.,Stohler, P.,Bocquet, N.,Hug, M.N.,Huber, S.,Siegrist, M.,Hetemann, L.,Gera, J.,Gmur, S.,Spies, P.,Gygax, D.,Geertsma, E.R.,Dawson, R.J.,Seeger, M.A. Synthetic single domain antibodies for the conformational trapping of membrane proteins. Elife 2018 7 0 0 5NGV 29109273 CRYSTAL STRUCTURE OF THE Activin receptor type-2B LIGAND BINDING DOMAIN IN COMPLEX WITH BIMAGRUMAB FV, ORTHORHOMBIC CRYSTAL FORM 2017-03-20 2017-11-15 Morvan, F.,Rondeau, J.-M.,Zou, C.,Minetti, G.,Scheufler, C.,Scharenberg, M.,Jacobi, C.,Brebbia, P.,Ritter, V.,Toussaint, G.,Koelbing, C.,Leber, X.,Schilb, A.,Witte, F.,Lehmann, S.,Koch, E.,Geisse, S.,Glass, D.J.,Lach-Trifilieff, E. Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy. Proc. Natl. Acad. Sci. U.S.A. 2017 114 12448 12453 5WRP 29215013 T-state crystal structure of pyruvate kinase from Mycobacterium tuberculosis 2016-12-02 2017-11-15 Zhong, W.,Cui, L.,Goh, B.C.,Cai, Q.,Ho, P.,Chionh, Y.H.,Yuan, M.,Sahili, A.E.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Lescar, J.,Dedon, P.C. Allosteric pyruvate kinase-based ""logic gate"" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun 2017 8 1986 1986 5WRP 29215013 T-state crystal structure of pyruvate kinase from Mycobacterium tuberculosis 2016-12-02 2017-11-15 Zhong, W.,Cui, L.,Goh, B.C.,Cai, Q.,Ho, P.,Chionh, Y.H.,Yuan, M.,Sahili, A.E.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Lescar, J.,Dedon, P.C. Allosteric pyruvate kinase-based ""logic gate"" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun 2017 8 1986 1986 5WS9 29215013 Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, ATP and allosteric activator AMP 2016-12-06 2017-11-15 Zhong, W.,Cui, L.,Goh, B.C.,Cai, Q.,Ho, P.,Chionh, Y.H.,Yuan, M.,Sahili, A.E.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Lescar, J.,Dedon, P.C. Allosteric pyruvate kinase-based ""logic gate"" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun 2017 8 1986 1986 5WS9 29215013 Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, ATP and allosteric activator AMP 2016-12-06 2017-11-15 Zhong, W.,Cui, L.,Goh, B.C.,Cai, Q.,Ho, P.,Chionh, Y.H.,Yuan, M.,Sahili, A.E.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Lescar, J.,Dedon, P.C. Allosteric pyruvate kinase-based ""logic gate"" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun 2017 8 1986 1986 5OH5 29146912 Legionella pneumophila RidL N-terminal retromer binding domain 2017-07-14 2017-11-22 Barlocher, K.,Hutter, C.A.J.,Swart, A.L.,Steiner, B.,Welin, A.,Hohl, M.,Letourneur, F.,Seeger, M.A.,Hilbi, H. Structural insights into Legionella RidL-Vps29 retromer subunit interaction reveal displacement of the regulator TBC1D5. Nat Commun 2017 8 1543 1543 5ONW 29113904 X-Ray crystal structure of a nucleosome core particle with its DNA site-specifically crosslinked to the histone octamer and the two H2A/H2B dimers crosslinked via H2A N38C 2017-08-04 2017-11-22 Frouws, T.D.,Barth, P.D.,Richmond, T.J. Site-Specific Disulfide Crosslinked Nucleosomes with Enhanced Stability. J. Mol. Biol. 2018 430 45 57 5LBW 29191878 Structure of the human quinone reductase 2 (NQO2) in complex with volitinib 2016-06-17 2017-11-29 Klaeger, S.,Heinzlmeir, S.,Wilhelm, M.,Polzer, H.,Vick, B.,Koenig, P.A.,Reinecke, M.,Ruprecht, B.,Petzoldt, S.,Meng, C.,Zecha, J.,Reiter, K.,Qiao, H.,Helm, D.,Koch, H.,Schoof, M.,Canevari, G.,Casale, E.,Depaolini, S.R.,Feuchtinger, A.,Wu, Z.,Schmidt, T.,Rueckert, L.,Becker, W.,Huenges, J.,Garz, A.K.,Gohlke, B.O.,Zolg, D.P.,Kayser, G.,Vooder, T.,Preissner, R.,Hahne, H.,Tonisson, N.,Kramer, K.,Gotze, K.,Bassermann, F.,Schlegl, J.,Ehrlich, H.C.,Aiche, S.,Walch, A.,Greif, P.A.,Schneider, S.,Felder, E.R.,Ruland, J.,Medard, G.,Jeremias, I.,Spiekermann, K.,Kuster, B. The target landscape of clinical kinase drugs. Science 2017 358 0 0 5Y4S 29146598 Structure of a methyltransferase complex 2017-08-04 2017-11-29 Yan, X.F.,Xin, L.,Yen, J.T.,Zeng, Y.,Jin, S.,Cheang, Q.W.,Fong, R.A.C.Y.,Chiam, K.H.,Liang, Z.X.,Gao, Y.G. Structural analyses unravel the molecular mechanism of cyclic di-GMP regulation of bacterial chemotaxis via a PilZ adaptor protein. J. Biol. Chem. 2018 293 100 111 5MCA 29180452 Crystal structure of FimH-LD R60P variant in the apo state 2016-11-09 2017-12-06 Rabbani, S.,Fiege, B.,Eris, D.,Silbermann, M.,Jakob, R.P.,Navarra, G.,Maier, T.,Ernst, B. Conformational switch of the bacterial adhesin FimH in the absence of the regulatory domain: Engineering a minimalistic allosteric system. J. Biol. Chem. 2018 293 1835 1849 5OK8 28947343 Crystal structure of protein Lpp20 (HP1456) from Helicobacter pylori 2017-07-25 2017-12-06 Vallese, F.,Mishra, N.M.,Pagliari, M.,Berto, P.,Codolo, G.,de Bernard, M.,Zanotti, G. Helicobacter pylori antigenic Lpp20 is a structural homologue of Tip alpha and promotes epithelial-mesenchymal transition. Biochim. Biophys. Acta 2017 1861 3263 3271 5NJJ 29269425 PTB domain of human Numb isoform-1 2017-03-29 2017-12-13 Colaluca, I.N.,Basile, A.,Freiburger, L.,D'Uva, V.,Disalvatore, D.,Vecchi, M.,Confalonieri, S.,Tosoni, D.,Cecatiello, V.,Malabarba, M.G.,Yang, C.J.,Kainosho, M.,Sattler, M.,Mapelli, M.,Pece, S.,Di Fiore, P.P. A Numb-Mdm2 fuzzy complex reveals an isoform-specific involvement of Numb in breast cancer. J. Cell Biol. 2018 217 745 762 6EZQ 29193545 human Serum Albumin complexed with NBD-C12 fatty acid 2017-11-16 2017-12-13 Wenskowsky, L.,Schreuder, H.,Derdau, V.,Matter, H.,Volkmar, J.,Nazare, M.,Opatz, T.,Petry, S. Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin. Angew. Chem. Int. Ed. Engl. 2018 57 1044 1048 5OSK 29227648 Tubulin-7j complex 2017-08-17 2017-12-20 Dohle, W.,Jourdan, F.L.,Menchon, G.,Prota, A.E.,Foster, P.A.,Mannion, P.,Hamel, E.,Thomas, M.P.,Kasprzyk, P.G.,Ferrandis, E.,Steinmetz, M.O.,Leese, M.P.,Potter, B.V.L. Quinazolinone-Based Anticancer Agents: Synthesis, Antiproliferative SAR, Antitubulin Activity, and Tubulin Co-crystal Structure. J. Med. Chem. 2018 61 1031 1044 5OSK 29227648 Tubulin-7j complex 2017-08-17 2017-12-20 Dohle, W.,Jourdan, F.L.,Menchon, G.,Prota, A.E.,Foster, P.A.,Mannion, P.,Hamel, E.,Thomas, M.P.,Kasprzyk, P.G.,Ferrandis, E.,Steinmetz, M.O.,Leese, M.P.,Potter, B.V.L. Quinazolinone-Based Anticancer Agents: Synthesis, Antiproliferative SAR, Antitubulin Activity, and Tubulin Co-crystal Structure. J. Med. Chem. 2018 61 1031 1044 5WYQ 31399541 Crystal Structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa 2017-01-15 2017-12-20 Jaroensuk, J.,Wong, Y.H.,Zhong, W.,Liew, C.W.,Maenpuen, S.,Sahili, A.E.,Atichartpongkul, S.,Chionh, Y.H.,Nah, Q.,Thongdee, N.,McBee, M.E.,Prestwich, E.G.,DeMott, M.S.,Chaiyen, P.,Mongkolsuk, S.,Dedon, P.,Lescar, J.,Fuangthong, M. Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna 2019 0 0 0 5WYR 31399541 Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa 2017-01-15 2017-12-20 Jaroensuk, J.,Wong, Y.H.,Zhong, W.,Liew, C.W.,Maenpuen, S.,Sahili, A.E.,Atichartpongkul, S.,Chionh, Y.H.,Nah, Q.,Thongdee, N.,McBee, M.E.,Prestwich, E.G.,DeMott, M.S.,Chaiyen, P.,Mongkolsuk, S.,Dedon, P.,Lescar, J.,Fuangthong, M. Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna 2019 0 0 0 5XGB 29109186 Crystal structure of the PAS-GGDEF-EAL domain of PA0861 from Pseudomonas aeruginosa 2017-04-13 2017-12-20 Liu, C.,Liew, C.W.,Wong, Y.H.,Tan, S.T.,Poh, W.H.,Manimekalai, M.S.S.,Rajan, S.,Xin, L.,Liang, Z.X.,Gruber, G.,Rice, S.A.,Lescar, J. Insights into Biofilm Dispersal Regulation from the Crystal Structure of the PAS-GGDEF-EAL Region of RbdA from Pseudomonas aeruginosa. J. Bacteriol. 2018 200 0 0 5XGE 29109186 Crystal structure of the PAS-GGDEF-EAL domain of PA0861 from Pseudomonas aeruginosa in complex with cyclic di-GMP 2017-04-13 2017-12-20 Liu, C.,Liew, C.W.,Wong, Y.H.,Tan, S.T.,Poh, W.H.,Manimekalai, M.S.S.,Rajan, S.,Xin, L.,Liang, Z.X.,Gruber, G.,Rice, S.A.,Lescar, J. Insights into Biofilm Dispersal Regulation from the Crystal Structure of the PAS-GGDEF-EAL Region of RbdA from Pseudomonas aeruginosa. J. Bacteriol. 2018 200 0 0 5N7E 29235475 Crystal structure of the Dbl-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-DH_4). 2017-02-20 2017-12-27 Reckel, S.,Gehin, C.,Tardivon, D.,Georgeon, S.,Kukenshoner, T.,Lohr, F.,Koide, A.,Buchner, L.,Panjkovich, A.,Reynaud, A.,Pinho, S.,Gerig, B.,Svergun, D.,Pojer, F.,Guntert, P.,Dotsch, V.,Koide, S.,Gavin, A.C.,Hantschel, O. Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase. Nat Commun 2017 8 2101 2101 5OC7 29235475 Crystal structure of the pleckstrin-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-PH_4). 2017-06-29 2017-12-27 Reckel, S.,Gehin, C.,Tardivon, D.,Georgeon, S.,Kukenshoner, T.,Lohr, F.,Koide, A.,Buchner, L.,Panjkovich, A.,Reynaud, A.,Pinho, S.,Gerig, B.,Svergun, D.,Pojer, F.,Guntert, P.,Dotsch, V.,Koide, S.,Gavin, A.C.,Hantschel, O. Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase. Nat Commun 2017 8 2101 2101 5OMY 29236079 HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P 2017-08-02 2017-12-27 Hochscherf, J.,Lindenblatt, D.,Witulski, B.,Birus, R.,Aichele, D.,Marminon, C.,Bouaziz, Z.,Le Borgne, M.,Jose, J.,Niefind, K. Unexpected Binding Mode of a Potent Indeno[1,2-b]indole-Type Inhibitor of Protein Kinase CK2 Revealed by Complex Structures with the Catalytic Subunit CK2 alpha and Its Paralog CK2 alpha '. Pharmaceuticals (Basel) 2017 10 0 0 5OLB 29259743 crystal structure of autotaxin in complex with PF-8380 2017-07-27 2018-01-03 Kuttruff, C.A.,Ferrara, M.,Bretschneider, T.,Hoerer, S.,Handschuh, S.,Nosse, B.,Romig, H.,Nicklin, P.,Roth, G.J. Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Med Chem Lett 2017 8 1252 1257 5OMJ 29268610 R2-like ligand-binding oxidase with aerobically reconstituted metal cofactor after photoconversion 2017-07-31 2018-01-03 Maugeri, P.T.,Griese, J.J.,Branca, R.M.,Miller, E.K.,Smith, Z.R.,Eirich, J.,Hogbom, M.,Shafaat, H.S. Driving Protein Conformational Changes with Light: Photoinduced Structural Rearrangement in a Heterobimetallic Oxidase. J. Am. Chem. Soc. 2018 140 1471 1480 5OMK 29268610 R2-like ligand-binding oxidase with aerobically reconstituted metal cofactor before photoconversion 2017-07-31 2018-01-03 Maugeri, P.T.,Griese, J.J.,Branca, R.M.,Miller, E.K.,Smith, Z.R.,Eirich, J.,Hogbom, M.,Shafaat, H.S. Driving Protein Conformational Changes with Light: Photoinduced Structural Rearrangement in a Heterobimetallic Oxidase. J. Am. Chem. Soc. 2018 140 1471 1480 6ESS 29265726 Artificial imine reductase mutant S112A-N118P-K121A-S122M 2017-10-24 2018-01-03 Hestericova, M.,Heinisch, T.,Alonso-Cotchico, L.,Marechal, J.D.,Vidossich, P.,Ward, T.R. Directed Evolution of an Artificial Imine Reductase. Angew. Chem. Int. Ed. Engl. 2018 57 1863 1868 6ESU 29265726 Artificial imine reductase mutant S112A-N118P-K121A-S122M 2017-10-24 2018-01-03 Hestericova, M.,Heinisch, T.,Alonso-Cotchico, L.,Marechal, J.D.,Vidossich, P.,Ward, T.R. Directed Evolution of an Artificial Imine Reductase. Angew. Chem. Int. Ed. Engl. 2018 57 1863 1868 6F9N 29274231 CRYSTAL STRUCTURE OF THE HUMAN CPSF160-WDR33 COMPLEX 2017-12-14 2018-01-03 Clerici, M.,Faini, M.,Aebersold, R.,Jinek, M. Structural insights into the assembly and polyA signal recognition mechanism of the human CPSF complex. Elife 2017 6 0 0 5NCQ 29293507 Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP 2017-03-06 2018-01-10 Bublitz, M.,Kjellerup, L.,Cohrt, K.O.,Gordon, S.,Mortensen, A.L.,Clausen, J.D.,Pallin, T.D.,Hansen, J.B.,Fuglsang, A.T.,Dalby-Brown, W.,Winther, A.L. Tetrahydrocarbazoles are a novel class of potent P-type ATPase inhibitors with antifungal activity. PLoS ONE 2018 13 0 0 5NCQ 29293507 Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP 2017-03-06 2018-01-10 Bublitz, M.,Kjellerup, L.,Cohrt, K.O.,Gordon, S.,Mortensen, A.L.,Clausen, J.D.,Pallin, T.D.,Hansen, J.B.,Fuglsang, A.T.,Dalby-Brown, W.,Winther, A.L. Tetrahydrocarbazoles are a novel class of potent P-type ATPase inhibitors with antifungal activity. PLoS ONE 2018 13 0 0 5MRX 27-nt SRL with a 5-hydroxymethyl cytidine modification 2016-12-28 2018-01-17 Riml, C.,Lusser, A.,Ennifar, E.,Micura, R. Synthesis, Thermodynamic Properties, and Crystal Structure of RNA Oligonucleotides Containing 5-Hydroxymethylcytosine J.Org.Chem. 2017 0 0 0 6FG7 29735985 Crystal structure of the BIR2 ectodomain from Arabidopsis thaliana. 2018-01-10 2018-01-24 Hohmann, U.,Nicolet, J.,Moretti, A.,Hothorn, L.A.,Hothorn, M. The SERK3 elongated allele defines a role for BIR ectodomains in brassinosteroid signalling. Nat Plants 2018 4 345 351 6FG8 29735985 Crystal structure of the BIR3 - SERK1 complex from Arabidopsis thaliana. 2018-01-10 2018-01-24 Hohmann, U.,Nicolet, J.,Moretti, A.,Hothorn, L.A.,Hothorn, M. The SERK3 elongated allele defines a role for BIR ectodomains in brassinosteroid signalling. Nat Plants 2018 4 345 351 6B8A 29339431 Crystal structure of MvfR ligand binding domain in complex with M64 2017-10-05 2018-01-31 Kitao, T.,Lepine, F.,Babloudi, S.,Walte, F.,Steinbacher, S.,Maskos, K.,Blaesse, M.,Negri, M.,Pucci, M.,Zahler, B.,Felici, A.,Rahme, L.G. Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator. MBio 2018 9 0 0 6FLJ 29398280 Crystal structure of Cep120 C2A_K76A mutant 2018-01-26 2018-02-14 Sharma, A.,Gerard, S.F.,Olieric, N.,Steinmetz, M.O. Cep120 promotes microtubule formation through a unique tubulin binding C2 domain. J. Struct. Biol. 2018 203 62 70 6FLK 29398280 Crystal structure of Cep120 C2C domain 2018-01-26 2018-02-14 Sharma, A.,Gerard, S.F.,Olieric, N.,Steinmetz, M.O. Cep120 promotes microtubule formation through a unique tubulin binding C2 domain. J. Struct. Biol. 2018 203 62 70 5N1J 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus 2017-02-06 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5N1P 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with N-hydroxynaphthalene-1-carboxamide 2017-02-06 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NC6 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (E)-N-hydroxy-3-(naphthalen-1-yl)prop-2-enamide 2017-03-03 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NC9 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (2S)-2,6-diamino-N-hydroxyhexanamide 2017-03-03 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NCD 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (2S)-2-amino-5-(diaminomethylideneamino)-N-hydroxypentanamide 2017-03-03 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NEK 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with acetazolamide 2017-03-10 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NEL 29257674 Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with ThiametG 2017-03-10 2018-02-21 Giastas, P.,Andreou, A.,Papakyriakou, A.,Koutsioulis, D.,Balomenou, S.,Tzartos, S.J.,Bouriotis, V.,Eliopoulos, E.E. Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry 2018 57 753 763 5NR8 29283260 Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a 2017-04-22 2018-02-21 Mazur, M.,Olczak, J.,Olejniczak, S.,Koralewski, R.,Czestkowski, W.,Jedrzejczak, A.,Golab, J.,Dzwonek, K.,Dymek, B.,Sklepkiewicz, P.L.,Zagozdzon, A.,Noonan, T.,Mahboubi, K.,Conway, B.,Sheeler, R.,Beckett, P.,Hungerford, W.M.,Podjarny, A.,Mitschler, A.,Cousido-Siah, A.,Fadel, F.,Golebiowski, A. Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J. Med. Chem. 2018 61 695 710 5OY0 29414678 Structure of synechocystis photosystem I trimer at 2.5A resolution 2017-09-07 2018-02-21 Malavath, T.,Caspy, I.,Netzer-El, S.Y.,Klaiman, D.,Nelson, N. Structure and function of wild-type and subunit-depleted photosystem I in Synechocystis. Biochim. Biophys. Acta 2018 1859 645 654 5N9K 29462988 Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) 2017-02-25 2018-02-28 Schnitzler, A.,Gratz, A.,Bollacke, A.,Weyrich, M.,Kucklander, U.,Wunsch, B.,Gotz, C.,Niefind, K.,Jose, J. A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals 2018 11 0 0 5N9L 29462988 Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive dibenzofuran inhibitor TF (4b) 2017-02-25 2018-02-28 Schnitzler, A.,Gratz, A.,Bollacke, A.,Weyrich, M.,Kucklander, U.,Wunsch, B.,Gotz, C.,Niefind, K.,Jose, J. A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals 2018 11 0 0 5N9N 29462988 Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) 2017-02-25 2018-02-28 Schnitzler, A.,Gratz, A.,Bollacke, A.,Weyrich, M.,Kucklander, U.,Wunsch, B.,Gotz, C.,Niefind, K.,Jose, J. A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals 2018 11 0 0 5O28 29142318 E. coli FolD apo 2017-05-19 2018-02-28 Fu, C.,Sikandar, A.,Donner, J.,Zaburannyi, N.,Herrmann, J.,Reck, M.,Wagner-Dobler, I.,Koehnke, J.,Muller, R. The natural product carolacton inhibits folate-dependent C1 metabolism by targeting FolD/MTHFD. Nat Commun 2017 8 1529 1529 5OC2 29445091 Crystal structure of Asp295Cys/Lys303Cys Amadoriase I mutant from Aspergillus Fumigatus 2017-06-29 2018-02-28 Rigoldi, F.,Donini, S.,Giacomina, F.,Sorana, F.,Redaelli, A.,Bandiera, T.,Parisini, E.,Gautieri, A. Thermal stabilization of the deglycating enzyme Amadoriase I by rational design. Sci Rep 2018 8 3042 3042 5OC3 29445091 Crystal structure of Ser67Cys/Pro121Cys Amadoriase I mutant from Aspergillus Fumigatus 2017-06-29 2018-02-28 Rigoldi, F.,Donini, S.,Giacomina, F.,Sorana, F.,Redaelli, A.,Bandiera, T.,Parisini, E.,Gautieri, A. Thermal stabilization of the deglycating enzyme Amadoriase I by rational design. Sci Rep 2018 8 3042 3042 5OVK 29717709 Crystal structure MabA bound to NADPH from M. smegmatis 2017-08-29 2018-02-28 Kussau, T.,Flipo, M.,Van Wyk, N.,Viljoen, A.,Olieric, V.,Kremer, L.,Blaise, M. Structural rearrangements occurring upon cofactor binding in the Mycobacterium smegmatis beta-ketoacyl-acyl carrier protein reductase MabA. Acta Crystallogr D Struct Biol 2018 74 383 393 5OI2 29507092 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 2017-07-18 2018-03-07 Bonnard, D.,Le Rouzic, E.,Eiler, S.,Amadori, C.,Orlov, I.,Bruneau, J.M.,Brias, J.,Barbion, J.,Chevreuil, F.,Spehner, D.,Chasset, S.,Ledoussal, B.,Moreau, F.,Saib, A.,Klaholz, B.P.,Emiliani, S.,Ruff, M.,Zamborlini, A.,Benarous, R. Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J. Biol. Chem. 2018 293 6172 6186 5OI3 29507092 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 2017-07-18 2018-03-07 Bonnard, D.,Le Rouzic, E.,Eiler, S.,Amadori, C.,Orlov, I.,Bruneau, J.M.,Brias, J.,Barbion, J.,Chevreuil, F.,Spehner, D.,Chasset, S.,Ledoussal, B.,Moreau, F.,Saib, A.,Klaholz, B.P.,Emiliani, S.,Ruff, M.,Zamborlini, A.,Benarous, R. Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J. Biol. Chem. 2018 293 6172 6186 5OI5 29507092 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 2017-07-18 2018-03-07 Bonnard, D.,Le Rouzic, E.,Eiler, S.,Amadori, C.,Orlov, I.,Bruneau, J.M.,Brias, J.,Barbion, J.,Chevreuil, F.,Spehner, D.,Chasset, S.,Ledoussal, B.,Moreau, F.,Saib, A.,Klaholz, B.P.,Emiliani, S.,Ruff, M.,Zamborlini, A.,Benarous, R. Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J. Biol. Chem. 2018 293 6172 6186 5OIA 29507092 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 2017-07-18 2018-03-07 Bonnard, D.,Le Rouzic, E.,Eiler, S.,Amadori, C.,Orlov, I.,Bruneau, J.M.,Brias, J.,Barbion, J.,Chevreuil, F.,Spehner, D.,Chasset, S.,Ledoussal, B.,Moreau, F.,Saib, A.,Klaholz, B.P.,Emiliani, S.,Ruff, M.,Zamborlini, A.,Benarous, R. Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J. Biol. Chem. 2018 293 6172 6186 6F09 29473952 Binary complex of 14-3-3 zeta with ubiquitin specific protease 8 (USP8) pSer718 peptide 2017-11-17 2018-03-07 Centorrino, F.,Ballone, A.,Wolter, M.,Ottmann, C. Biophysical and structural insight into the USP8/14-3-3 interaction. FEBS Lett. 2018 592 1211 1220 6FUY 29426917 Crystal structure of human full-length vinculin-T12-A974K (residues 1-1066) 2018-02-28 2018-03-14 Chorev, D.S.,Volberg, T.,Livne, A.,Eisenstein, M.,Martins, B.,Kam, Z.,Jockusch, B.M.,Medalia, O.,Sharon, M.,Geiger, B. Conformational states during vinculin unlocking differentially regulate focal adhesion properties. Sci Rep 2018 8 2693 2693 5O6K 29531036 Structure of Polyphosphate Kinase from Meiothermus ruber N121D 2017-06-06 2018-03-21 Parnell, A.E.,Mordhorst, S.,Kemper, F.,Giurrandino, M.,Prince, J.P.,Schwarzer, N.J.,Hofer, A.,Wohlwend, D.,Jessen, H.J.,Gerhardt, S.,Einsle, O.,Oyston, P.C.F.,Andexer, J.N.,Roach, P.L. Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures. Proc. Natl. Acad. Sci. U.S.A. 2018 115 3350 3355 5O6M 29531036 Structure of Polyphosphate Kinase from Meiothermus ruber N121D bound to ATP 2017-06-06 2018-03-21 Parnell, A.E.,Mordhorst, S.,Kemper, F.,Giurrandino, M.,Prince, J.P.,Schwarzer, N.J.,Hofer, A.,Wohlwend, D.,Jessen, H.J.,Gerhardt, S.,Einsle, O.,Oyston, P.C.F.,Andexer, J.N.,Roach, P.L. Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures. Proc. Natl. Acad. Sci. U.S.A. 2018 115 3350 3355 5YZB 29479005 Crystal Structure of Human CRMP-2 with S522D-T509D-T514D-S518D mutations crystallized with GSK3b 2017-12-13 2018-03-21 Sumi, T.,Imasaki, T.,Aoki, M.,Sakai, N.,Nitta, E.,Shirouzu, M.,Nitta, R. Structural Insights into the Altering Function of CRMP2 by Phosphorylation. Cell Struct. Funct. 2018 43 15 23 6F9S 29510985 Crystal structure of the C-terminal RecA domain of DDX6 in complex with a conserved peptide from LSM14 2017-12-15 2018-03-21 Brandmann, T.,Fakim, H.,Padamsi, Z.,Youn, J.Y.,Gingras, A.C.,Fabian, M.R.,Jinek, M. Molecular architecture of LSM14 interactions involved in the assembly of mRNA silencing complexes. EMBO J. 2018 37 0 0 6F9W 29510985 Crystal structure of the LSM domain of LSM14 in complex with a C-terminal peptide of 4E-T 2017-12-15 2018-03-21 Brandmann, T.,Fakim, H.,Padamsi, Z.,Youn, J.Y.,Gingras, A.C.,Fabian, M.R.,Jinek, M. Molecular architecture of LSM14 interactions involved in the assembly of mRNA silencing complexes. EMBO J. 2018 37 0 0 5NRA 29283260 Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7g 2017-04-22 2018-03-28 Mazur, M.,Olczak, J.,Olejniczak, S.,Koralewski, R.,Czestkowski, W.,Jedrzejczak, A.,Golab, J.,Dzwonek, K.,Dymek, B.,Sklepkiewicz, P.L.,Zagozdzon, A.,Noonan, T.,Mahboubi, K.,Conway, B.,Sheeler, R.,Beckett, P.,Hungerford, W.M.,Podjarny, A.,Mitschler, A.,Cousido-Siah, A.,Fadel, F.,Golebiowski, A. Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J. Med. Chem. 2018 61 695 710 5NRF 29283260 Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i 2017-04-22 2018-03-28 Mazur, M.,Olczak, J.,Olejniczak, S.,Koralewski, R.,Czestkowski, W.,Jedrzejczak, A.,Golab, J.,Dzwonek, K.,Dymek, B.,Sklepkiewicz, P.L.,Zagozdzon, A.,Noonan, T.,Mahboubi, K.,Conway, B.,Sheeler, R.,Beckett, P.,Hungerford, W.M.,Podjarny, A.,Mitschler, A.,Cousido-Siah, A.,Fadel, F.,Golebiowski, A. Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J. Med. Chem. 2018 61 695 710 5O94 29336153 X-ray structure of a zinc binding GB1 mutant 2017-06-15 2018-04-04 Bozkurt, E.,Perez, M.A.S.,Hovius, R.,Browning, N.J.,Rothlisberger, U. Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein. J. Am. Chem. Soc. 2018 140 4517 4521 5OFS 29336153 X-ray structure of a zinc binding GB1 mutant 2017-07-11 2018-04-04 Bozkurt, E.,Perez, M.A.S.,Hovius, R.,Browning, N.J.,Rothlisberger, U. Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein. J. Am. Chem. Soc. 2018 140 4517 4521 6G3W 29735985 Crystal structure of the BIR3 - SERK2 complex from Arabidopsis thaliana. 2018-03-26 2018-04-04 Hohmann, U.,Nicolet, J.,Moretti, A.,Hothorn, L.A.,Hothorn, M. The SERK3 elongated allele defines a role for BIR ectodomains in brassinosteroid signalling. Nat Plants 2018 4 345 351 6FC5 29576319 Bik1 CAP-Gly domain 2017-12-20 2018-04-11 Stangier, M.M.,Kumar, A.,Chen, X.,Farcas, A.M.,Barral, Y.,Steinmetz, M.O. Structure-Function Relationship of the Bik1-Bim1 Complex. Structure 2018 26 607 0 6FC6 29576319 Bik1 CAP-Gly domain with ETF peptide from Bim1 2017-12-20 2018-04-11 Stangier, M.M.,Kumar, A.,Chen, X.,Farcas, A.M.,Barral, Y.,Steinmetz, M.O. Structure-Function Relationship of the Bik1-Bim1 Complex. Structure 2018 26 607 0 5OKT 29630366 Crystal structure of human Casein Kinase I delta in complex with IWP-2 2017-07-25 2018-04-25 Garcia-Reyes, B.,Witt, L.,Jansen, B.,Karasu, E.,Gehring, T.,Leban, J.,Henne-Bruns, D.,Pichlo, C.,Brunstein, E.,Baumann, U.,Wesseler, F.,Rathmer, B.,Schade, D.,Peifer, C.,Knippschild, U. Discovery of Inhibitor of Wnt Production 2 (IWP-2) and Related Compounds As Selective ATP-Competitive Inhibitors of Casein Kinase 1 (CK1) delta / epsilon. J. Med. Chem. 2018 61 4087 4102 6ATT 29669810 39S Fab bound to HER2 ecd 2017-08-29 2018-04-25 Oganesyan, V.,Peng, L.,Bee, J.S.,Li, J.,Perry, S.R.,Comer, F.,Xu, L.,Cook, K.,Senthil, K.,Clarke, L.,Rosenthal, K.,Gao, C.,Damschroder, M.,Wu, H.,Dall'Acqua, W. Structural insights into the mechanism of action of a biparatopic anti-HER2 antibody. J. Biol. Chem. 2018 293 8439 8448 6FW0 29648817 Crystal structure of human monoamine oxidase B (MAO B) in complex with chlorophenyl-chromone-carboxamide 2018-03-05 2018-04-25 Reis, J.,Manzella, N.,Cagide, F.,Mialet-Perez, J.,Uriarte, E.,Parini, A.,Borges, F.,Binda, C. Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis. J. Med. Chem. 2018 61 4203 4212 6GAJ 29695426 Crystal structure of the T1L reovirus sigma1 coiled coil tail (iodide) 2018-04-11 2018-04-25 Dietrich, M.H.,Ogden, K.M.,Long, J.M.,Ebenhoch, R.,Thor, A.,Dermody, T.S.,Stehle, T. Structural and Functional Features of the Reovirus sigma 1 Tail. J. Virol. 2018 92 0 0 6GAK 29695426 Crystal structure of the T1L reovirus sigma1 coiled coil tail (chloride) 2018-04-11 2018-04-25 Dietrich, M.H.,Ogden, K.M.,Long, J.M.,Ebenhoch, R.,Thor, A.,Dermody, T.S.,Stehle, T. Structural and Functional Features of the Reovirus sigma 1 Tail. J. Virol. 2018 92 0 0 6GAO 29695426 Crystal structure of the T1L reovirus sigma1 coiled coil tail and body 2018-04-11 2018-04-25 Dietrich, M.H.,Ogden, K.M.,Long, J.M.,Ebenhoch, R.,Thor, A.,Dermody, T.S.,Stehle, T. Structural and Functional Features of the Reovirus sigma 1 Tail. J. Virol. 2018 92 0 0 6GAP 29695426 Crystal structure of the T3D reovirus sigma1 coiled coil tail and body 2018-04-11 2018-04-25 Dietrich, M.H.,Ogden, K.M.,Long, J.M.,Ebenhoch, R.,Thor, A.,Dermody, T.S.,Stehle, T. Structural and Functional Features of the Reovirus sigma 1 Tail. J. Virol. 2018 92 0 0 5MO3 Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 8.5 2016-12-13 2018-05-02 Skrabana, R.,Novak, M. Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 8.5 To be published 0 0 0 0 5MP1 Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 7.5 2016-12-15 2018-05-02 Skrabana, R.,Novak, M. Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 7.5 To be published 0 0 0 0 5MP5 Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 6.5 2016-12-15 2018-05-02 Skrabana, R.,Novak, M. Crystal structure of DC8E8 Fab in the complex with a 14-mer tau peptide at pH 6.5 To be published 0 0 0 0 5MTH Structure of DC8E8 Fab at pH 6.5 crystallized in spacegroup P21 2017-01-09 2018-05-02 Skrabana, R. Structure of DC8E8 Fab at pH 6.5 crystallized in spacegroup P21 To be published 0 0 0 0 5MVJ Structure of DC8E8 Fab at pH 6.5 crystallized in space-group P1 2017-01-16 2018-05-02 Skrabana, R.,Novak, M.,Cehlar, O.,Kontsekova, E. Structure of DC8E8 Fab at pH 6.5 crystallized in space-group P1 To be published 0 0 0 0 5NFD 30135143 Antiparallel monomeric coiled coil of Kif21A 2017-03-13 2018-05-02 Kraatz, S.H.W.,Bianchi, S.,Steinmetz, M.O. Combinatorial use of disulfide bridges and native sulfur-SAD phasing for rapid structure determination of coiled-coils. Biosci. Rep. 2018 38 0 0 5NG4 30135143 Human CEP135 parallel dimeric coiled coil 82-144 2017-03-16 2018-05-02 Kraatz, S.H.W.,Bianchi, S.,Steinmetz, M.O. Combinatorial use of disulfide bridges and native sulfur-SAD phasing for rapid structure determination of coiled-coils. Biosci. Rep. 2018 38 0 0 6FSM 29717999 Crystal structure of TCE-treated Thermolysin 2018-02-19 2018-05-02 Pichlo, C.,Toelzer, C.,Chojnacki, K.,Ocal, S.,Uthoff, M.,Ruegenberg, S.,Hermanns, T.,Schacherl, M.,Denzel, M.S.,Hofmann, K.,Niefind, K.,Baumann, U. Improved protein-crystal identification by using 2,2,2-trichloroethanol as a fluorescence enhancer. Acta Crystallogr F Struct Biol 2018 74 307 314 6G47 29674446 Crystal Structure of Human Adenovirus 52 Short Fiber Knob in Complex with alpha-(2,8)-Trisialic Acid (DP3) 2018-03-26 2018-05-02 Lenman, A.,Liaci, A.M.,Liu, Y.,Frangsmyr, L.,Frank, M.,Blaum, B.S.,Chai, W.,Podgorski, I.I.,Harrach, B.,Benko, M.,Feizi, T.,Stehle, T.,Arnberg, N. Polysialic acid is a cellular receptor for human adenovirus 52. Proc. Natl. Acad. Sci. U.S.A. 2018 115 0 0 5OU0 29705708 Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 2017-08-23 2018-05-09 Crespo, I.,Gimenez-Dejoz, J.,Porte, S.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Pratsinis, H.,Kletsas, D.,Pares, X.,Ruiz, F.X.,Metwally, K.,Farres, J. Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem 2018 152 160 174 5OUJ 29705708 Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 2017-08-24 2018-05-09 Crespo, I.,Gimenez-Dejoz, J.,Porte, S.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Pratsinis, H.,Kletsas, D.,Pares, X.,Ruiz, F.X.,Metwally, K.,Farres, J. Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem 2018 152 160 174 5OUK 29705708 Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 2017-08-24 2018-05-09 Crespo, I.,Gimenez-Dejoz, J.,Porte, S.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,Pratsinis, H.,Kletsas, D.,Pares, X.,Ruiz, F.X.,Metwally, K.,Farres, J. Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem 2018 152 160 174 6FPT 29674686 Crystal structure of Danio rerio Lin41 filamin-NHL domains 2018-02-12 2018-05-09 Kumari, P.,Aeschimann, F.,Gaidatzis, D.,Keusch, J.J.,Ghosh, P.,Neagu, A.,Pachulska-Wieczorek, K.,Bujnicki, J.M.,Gut, H.,Grosshans, H.,Ciosk, R. Evolutionary plasticity of the NHL domain underlies distinct solutions to RNA recognition. Nat Commun 2018 9 1549 1549 5NCL 32250593 Crystal structure of the Cbk1-Mob2 kinase-coactivator complex with an SSD1 peptide 2017-03-06 2018-05-16 Parker, B.W.,Gogl, G.,Balint, M.,Hetenyi, C.,Remenyi, A.,Weiss, E.L. Ndr/Lats Kinases Bind Specific Mob-Family Coactivators through a Conserved and Modular Interface. Biochemistry 2020 0 0 0 5NDY crystal structure of variants 2017-03-09 2018-05-16 Sterner, R.,Babinger, P.,Linde, M.,Rajendran, C. crystal structure of variants from MtGGGPS To Be Published 0 0 0 0 5NEZ crystal structure of variants 2017-03-13 2018-05-16 Sterner, R.,Babinger, P.,Linde, M.,Rajendran, C. crystal structure of variants from MtGGGPS To Be Published 0 0 0 0 5NF1 crystal structure of variants 2017-03-13 2018-05-16 Linde, M.,Rajendran, C.,Babinger, P.,Sterner, R. crystal structure of variants To Be Published 0 0 0 0 5NH2 Bartonella henselae BepA Fic domain in complex with its antitoxin homologue BiaA 2017-03-21 2018-05-16 Dietz, N.,Schirmer, T. Bartonella henselae BepA Fic domain in complex with its antitoxin homologue BiaA To Be Published 0 0 0 0 6F6U 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-7b 2017-12-06 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8R 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-54 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8T 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-4a 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8U 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8V 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-18b 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8W 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-18a 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6F8X 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-26g 2017-12-13 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6FDC 29652483 Crystal structure of the PDE4D catalytic domain in complex with GEBR-32a 2017-12-22 2018-05-16 Prosdocimi, T.,Mollica, L.,Donini, S.,Semrau, M.S.,Lucarelli, A.P.,Aiolfi, E.,Cavalli, A.,Storici, P.,Alfei, S.,Brullo, C.,Bruno, O.,Parisini, E. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 2018 57 2876 2888 6FNW 29769723 Structure of a volume-regulated anion channel of the LRRC8 family 2018-02-05 2018-05-16 Deneka, D.,Sawicka, M.,Lam, A.K.M.,Paulino, C.,Dutzler, R. Structure of a volume-regulated anion channel of the LRRC8 family. Nature 2018 558 254 259 5NR4 29937387 Crystal structure of Clasp2 TOG1 domain 2017-04-21 2018-05-30 Aher, A.,Kok, M.,Sharma, A.,Rai, A.,Olieric, N.,Rodriguez-Garcia, R.,Katrukha, E.A.,Weinert, T.,Olieric, V.,Kapitein, L.C.,Steinmetz, M.O.,Dogterom, M.,Akhmanova, A. CLASP Suppresses Microtubule Catastrophes through a Single TOG Domain. Dev. Cell 2018 46 40 0 6F1N 29768913 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 2017-11-22 2018-05-30 Kokh, D.B.,Amaral, M.,Bomke, J.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Dreyer, M.K.,Frech, M.,Lowinski, M.,Vallee, F.,Bianciotto, M.,Rak, A.,Wade, R.C. Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput 2018 14 3859 3869 6FII 29844393 Tubulin-Spongistatin complex 2018-01-18 2018-05-30 Menchon, G.,Prota, A.E.,Lucena-Agell, D.,Bucher, P.,Jansen, R.,Irschik, H.,Muller, R.,Paterson, I.,Diaz, J.F.,Altmann, K.H.,Steinmetz, M.O. A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin. Nat Commun 2018 9 2106 2106 6FJF 29844393 Tubulin-FcMaytansine complex 2018-01-22 2018-05-30 Menchon, G.,Prota, A.E.,Lucena-Agell, D.,Bucher, P.,Jansen, R.,Irschik, H.,Muller, R.,Paterson, I.,Diaz, J.F.,Altmann, K.H.,Steinmetz, M.O. A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin. Nat Commun 2018 9 2106 2106 6FJM 29844393 tubulin-Disorazole Z complex 2018-01-22 2018-05-30 Menchon, G.,Prota, A.E.,Lucena-Agell, D.,Bucher, P.,Jansen, R.,Irschik, H.,Muller, R.,Paterson, I.,Diaz, J.F.,Altmann, K.H.,Steinmetz, M.O. A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin. Nat Commun 2018 9 2106 2106 6G0C 29795347 Crystal structure of SdeA catalytic core 2018-03-17 2018-05-30 Kalayil, S.,Bhogaraju, S.,Bonn, F.,Shin, D.,Liu, Y.,Gan, N.,Basquin, J.,Grumati, P.,Luo, Z.Q.,Dikic, I. Insights into catalysis and function of phosphoribosyl-linked serine ubiquitination. Nature 2018 557 734 738 5O4S 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ135 2017-05-30 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5O4T 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ061 2017-05-30 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5O55 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ047 2017-05-31 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5O5A 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ032 2017-06-01 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5O5F 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ038 2017-06-01 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5O5H 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ053 2017-06-01 2018-06-13 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 6GK7 29855358 Crystal structure of anti-tau antibody dmCBTAU-27.1, double mutant (S31Y, T100I) of CBTAU-27.1, in complex with Tau peptide A8119B (residues 299-318) 2018-05-18 2018-06-13 Apetri, A.,Crespo, R.,Juraszek, J.,Pascual, G.,Janson, R.,Zhu, X.,Zhang, H.,Keogh, E.,Holland, T.,Wadia, J.,Verveen, H.,Siregar, B.,Mrosek, M.,Taggenbrock, R.,Ameijde, J.,Inganas, H.,van Winsen, M.,Koldijk, M.H.,Zuijdgeest, D.,Borgers, M.,Dockx, K.,Stoop, E.J.M.,Yu, W.,Brinkman-van der Linden, E.C.,Ummenthum, K.,van Kolen, K.,Mercken, M.,Steinbacher, S.,de Marco, D.,Hoozemans, J.J.,Wilson, I.A.,Koudstaal, W.,Goudsmit, J. A common antigenic motif recognized by naturally occurring human VH5-51/VL4-1 anti-tau antibodies with distinct functionalities. Acta Neuropathol Commun 2018 6 43 43 5O8K Crystal structure of mammalian Rev7 in complex with Rev3 1875-1895 2017-06-13 2018-06-27 Emamzadah, S.,Tropia, L.,Huber, F.,Halazonetis, T. Crystal structure of mammalian Rev7 in complex with Rev3 1875-1895 To Be Published 0 0 0 0 5O97 Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106 2017-06-15 2018-06-27 Zhu, J.,Marchand, J.R.,Caflisch, A. Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106 To Be Published 0 0 0 0 5OV8 29902720 Crystal structure of the human BRPF1 bromodomain in complex with BZ097 2017-08-28 2018-06-27 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 6EKQ 29902720 Crystal structure of the human BRPF1 bromodomain complexed with BZ054 in space group C2 2017-09-26 2018-06-27 Zhu, J.,Zhou, C.,Caflisch, A. Structure-based discovery of selective BRPF1 bromodomain inhibitors. Eur J Med Chem 2018 155 337 352 5OTU 29877701 Extracellular domain of GLP-1 receptor in complex with GLP-1 variant Ala8Hcs/Thr11Hcs 2017-08-22 2018-07-04 Oddo, A.,Mortensen, S.,Thogersen, H.,De Maria, L.,Hennen, S.,McGuire, J.N.,Kofoed, J.,Linderoth, L.,Reedtz-Runge, S. alpha-Helix or beta-Turn? An Investigation into N-Terminally Constrained Analogues of Glucagon-like Peptide 1 (GLP-1) and Exendin-4. Biochemistry 2018 57 4148 4154 6ESZ 29722462 Crystal structure of PqsBC from Pseudomonas aeruginosa (crystal form 1) 2017-10-25 2018-07-04 Witzgall, F.,Depke, T.,Hoffmann, M.,Empting, M.,Bronstrup, M.,Muller, R.,Blankenfeldt, W. The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC. Chembiochem 2018 19 1531 1544 6ET0 29722462 Crystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 1) 2017-10-25 2018-07-04 Witzgall, F.,Depke, T.,Hoffmann, M.,Empting, M.,Bronstrup, M.,Muller, R.,Blankenfeldt, W. The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC. Chembiochem 2018 19 1531 1544 6ET1 29722462 Crystal structure of PqsBC from Pseudomonas aeruginosa (crystal form 2) 2017-10-25 2018-07-04 Witzgall, F.,Depke, T.,Hoffmann, M.,Empting, M.,Bronstrup, M.,Muller, R.,Blankenfeldt, W. The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC. Chembiochem 2018 19 1531 1544 5OW5 29395789 p60p80-CAMSAP complex 2017-08-30 2018-07-11 Jiang, K.,Faltova, L.,Hua, S.,Capitani, G.,Prota, A.E.,Landgraf, C.,Volkmer, R.,Kammerer, R.A.,Steinmetz, M.O.,Akhmanova, A. Structural Basis of Formation of the Microtubule Minus-End-Regulating CAMSAP-Katanin Complex. Structure 2018 26 375 0 5XGQ 30002848 Crystal structure of apo form (free-state) Mycobacterium tuberculosis methionyl-tRNA synthetase 2017-04-15 2018-07-11 Wang, W.,Qin, B.,Wojdyla, J.A.,Wang, M.,Gao, X.,Cui, S. Structural characterization of free-state and product-stateMycobacterium tuberculosismethionyl-tRNA synthetase reveals an induced-fit ligand-recognition mechanism IUCrJ 2018 5 478 490 6FIG 29968676 Crystal structure of the ANX1 ectodomain from Arabidopsis thaliana 2018-01-18 2018-07-11 Moussu, S.,Augustin, S.,Roman, A.O.,Broyart, C.,Santiago, J. Crystal structures of two tandem malectin-like receptor kinases involved in plant reproduction. Acta Crystallogr D Struct Biol 2018 74 671 680 6FIH 29968676 Crystal structure of the ANX2 ectodomain from Arabidopsis thaliana 2018-01-18 2018-07-11 Moussu, S.,Augustin, S.,Roman, A.O.,Broyart, C.,Santiago, J. Crystal structures of two tandem malectin-like receptor kinases involved in plant reproduction. Acta Crystallogr D Struct Biol 2018 74 671 680 6BEB 30068608 Crystal structure of VACV D13 in complex with Rifamycin SV 2017-10-25 2018-07-18 Garriga, D.,Headey, S.,Accurso, C.,Gunzburg, M.,Scanlon, M.,Coulibaly, F. Structural basis for the inhibition of poxvirus assembly by the antibiotic rifampicin. Proc. Natl. Acad. Sci. U.S.A. 2018 115 8424 8429 6GB4 29717023 The Structure of variant S328A of the Mo-insertase domain Cnx1E from Arabidopsis thaliana in complex with AMP and molybdate 2018-04-13 2018-07-18 Krausze, J.,Hercher, T.W.,Zwerschke, D.,Kirk, M.L.,Blankenfeldt, W.,Mendel, R.R.,Kruse, T. The functional principle of eukaryotic molybdenum insertases. Biochem. J. 2018 475 1739 1753 6GY8 30010541 Crystal structure of XaxA from Xenorhabdus nematophila 2018-06-28 2018-07-25 Schubert, E.,Vetter, I.R.,Prumbaum, D.,Penczek, P.A.,Raunser, S. Membrane insertion of alpha-xenorhabdolysin in near-atomic detail. Elife 2018 7 0 0 6G83 30012754 Crystal structure of M. tuberculosis DprE1 in complex with sPBTZ169 (sulfonylPBTZ) 2018-04-07 2018-08-01 Piton, J.,Vocat, A.,Lupien, A.,Foo, C.S.,Riabova, O.,Makarov, V.,Cole, S.T. Structure-Based Drug Design and Characterization of Sulfonyl-Piperazine Benzothiazinone Inhibitors of DprE1 from Mycobacterium tuberculosis. Antimicrob. Agents Chemother. 2018 62 0 0 6EKD 30087925 Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor 2017-09-26 2018-08-08 Ansideri, F.,Macedo, J.T.,Eitel, M.,El-Gokha, A.,Zinad, D.S.,Scarpellini, C.,Kudolo, M.,Schollmeyer, D.,Boeckler, F.M.,Blaum, B.S.,Laufer, S.A.,Koch, P. Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3. ACS Omega 2018 3 7809 7831 6EMH 30087925 Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor 2017-10-02 2018-08-08 Ansideri, F.,Macedo, J.T.,Eitel, M.,El-Gokha, A.,Zinad, D.S.,Scarpellini, C.,Kudolo, M.,Schollmeyer, D.,Boeckler, F.M.,Blaum, B.S.,Laufer, S.A.,Koch, P. Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3. ACS Omega 2018 3 7809 7831 6EQ9 30087925 Crystal structure of JNK3 in complex with AMP-PCP 2017-10-12 2018-08-08 Ansideri, F.,Macedo, J.T.,Eitel, M.,El-Gokha, A.,Zinad, D.S.,Scarpellini, C.,Kudolo, M.,Schollmeyer, D.,Boeckler, F.M.,Blaum, B.S.,Laufer, S.A.,Koch, P. Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3. ACS Omega 2018 3 7809 7831 6F5M 30084397 Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor 2017-12-01 2018-08-08 Hochscherf, J.,Pietsch, M.,Tieu, W.,Kuan, K.,Abell, A.D.,Gutschow, M.,Niefind, K. Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor. Acta Crystallogr F Struct Biol 2018 74 480 489 6GL3 29952567 Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 2018-05-22 2018-08-15 Reuberson, J.,Horsley, H.,Franklin, R.J.,Ford, D.,Neuss, J.,Brookings, D.,Huang, Q.,Vanderhoydonck, B.,Gao, L.J.,Jang, M.Y.,Herdewijn, P.,Ghawalkar, A.,Fallah-Arani, F.,Khan, A.R.,Henshall, J.,Jairaj, M.,Malcolm, S.,Ward, E.,Shuttleworth, L.,Lin, Y.,Li, S.,Louat, T.,Waer, M.,Herman, J.,Payne, A.,Ceska, T.,Doyle, C.,Pitt, W.,Calmiano, M.,Augustin, M.,Steinbacher, S.,Lammens, A.,Allen, R. Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo. J. Med. Chem. 2018 61 6705 6723 6AAA 30456363 Structure of a blue-shifted Luciferase from Amydetes vivianii 2018-07-18 2018-08-22 Carrasco-Lopez, C.,Ferreira, J.C.,Lui, N.M.,Schramm, S.,Berraud-Pache, R.,Navizet, I.,Panjikar, S.,Naumov, P.,Rabeh, W.M. Beetle luciferases with naturally red- and blue-shifted emission. Life Sci Alliance 2018 1 0 0 6ABH 30456363 Structure of a natural red emitting luciferase from Phrixothrix hirtus (P1 crystal form) 2018-07-21 2018-08-22 Carrasco-Lopez, C.,Ferreira, J.C.,Lui, N.M.,Schramm, S.,Berraud-Pache, R.,Navizet, I.,Panjikar, S.,Naumov, P.,Rabeh, W.M. Beetle luciferases with naturally red- and blue-shifted emission. Life Sci Alliance 2018 1 0 0 6FH8 30079176 E. coli surface display of streptavidin for directed evolution of an allylic deallocase 2018-01-12 2018-08-22 Heinisch, T.,Schwizer, F.,Garabedian, B.,Csibra, E.,Jeschek, M.,Vallapurackal, J.,Pinheiro, V.B.,Marliere, P.,Panke, S.,Ward, T.R. E. colisurface display of streptavidin for directed evolution of an allylic deallylase. Chem Sci 2018 9 5383 5388 6FXY 30089812 Crystal Structure of full-length Human Lysyl Hydroxylase LH3 - Cocrystal with Fe2+, Mn2+, UDP-Gal - Structure from long-wavelength S-SAD 2018-03-09 2018-08-22 Scietti, L.,Chiapparino, A.,De Giorgi, F.,Fumagalli, M.,Khoriauli, L.,Nergadze, S.,Basu, S.,Olieric, V.,Cucca, L.,Banushi, B.,Profumo, A.,Giulotto, E.,Gissen, P.,Forneris, F. Molecular architecture of the multifunctional collagen lysyl hydroxylase and glycosyltransferase LH3. Nat Commun 2018 9 3163 3163 6GCN 30118817 Truncated FtsH from A. aeolicus in R32 2018-04-18 2018-08-22 Uthoff, M.,Baumann, U. Conformational flexibility of pore loop-1 gives insights into substrate translocation by the AAA+protease FtsH. J. Struct. Biol. 2018 204 199 206 6GCO 30118817 Truncated FtsH from A. aeolicus in P312 2018-04-18 2018-08-22 Uthoff, M.,Baumann, U. Conformational flexibility of pore loop-1 gives insights into substrate translocation by the AAA+protease FtsH. J. Struct. Biol. 2018 204 199 206 6GKW 30127773 Crystal structure of the R-type bacteriocin sheath protein CD1363 from Clostridium difficile in the pre-assembled state 2018-05-22 2018-08-22 Schwemmlein, N.,Pippel, J.,Gazdag, E.M.,Blankenfeldt, W. Crystal Structures of R-Type Bacteriocin Sheath and Tube Proteins CD1363 and CD1364 FromClostridium difficilein the Pre-assembled State. Front Microbiol 2018 9 1750 1750 6GYV 24821772 Lariat-capping ribozyme (circular permutation form) 2018-07-02 2018-08-22 Meyer, M.,Nielsen, H.,Olieric, V.,Roblin, P.,Johansen, S.D.,Westhof, E.,Masquida, B. Speciation of a group I intron into a lariat capping ribozyme. Proc. Natl. Acad. Sci. U.S.A. 2014 111 7659 7664 6FQO 30258543 Crystal structure of CREBBP bromodomain complexd with DT29 2018-02-14 2018-08-29 Zhu, J.,Dong, J.,Batiste, L.,Unzue, A.,Dolbois, A.,Pascanu, V.,Sledz, P.,Nevado, C.,Caflisch, A. Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett 2018 9 929 934 6FRF 30258543 Crystal structure of CREBBP bromodomain complexd with PA10 2018-02-15 2018-08-29 Zhu, J.,Dong, J.,Batiste, L.,Unzue, A.,Dolbois, A.,Pascanu, V.,Sledz, P.,Nevado, C.,Caflisch, A. Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett 2018 9 929 934 6FQ1 30135093 Crystal structure of the RRM12 domain of IMP3 2018-02-12 2018-09-05 Jia, M.,Gut, H.,Chao, J.A. Structural basis of IMP3 RRM12 recognition of RNA. RNA 2018 24 1659 1666 6FQR 30135093 Crystal structure of IMP3 RRM12 in complex with RNA (CCCC) 2018-02-14 2018-09-05 Jia, M.,Gut, H.,Chao, J.A. Structural basis of IMP3 RRM12 recognition of RNA. RNA 2018 24 1659 1666 6GS2 30154570 Crystal Structure of the GatD/MurT Enzyme Complex from Staphylococcus aureus 2018-06-13 2018-09-05 Noldeke, E.R.,Muckenfuss, L.M.,Niemann, V.,Muller, A.,Stork, E.,Zocher, G.,Schneider, T.,Stehle, T. Structural basis of cell wall peptidoglycan amidation by the GatD/MurT complex of Staphylococcus aureus. Sci Rep 2018 8 12953 12953 6GX6 30135093 Crystal structure of IMP3 RRM12 in complex with RNA (ACAC) 2018-06-26 2018-09-05 Jia, M.,Gut, H.,Chao, J.A. Structural basis of IMP3 RRM12 recognition of RNA. RNA 2018 24 1659 1666 6H5E 30154570 Crystal Structure of the GatD/MurT Enzyme Complex from Staphylococcus aureus with bound AMPPNP 2018-07-24 2018-09-05 Noldeke, E.R.,Muckenfuss, L.M.,Niemann, V.,Muller, A.,Stork, E.,Zocher, G.,Schneider, T.,Stehle, T. Structural basis of cell wall peptidoglycan amidation by the GatD/MurT complex of Staphylococcus aureus. Sci Rep 2018 8 12953 12953 6B9O 29722924 Structure of GH 38 Jack Bean alpha-mannosidase 2017-10-11 2018-09-26 Howard, E.,Cousido-Siah, A.,Lepage, M.L.,Schneider, J.P.,Bodlenner, A.,Mitschler, A.,Meli, A.,Izzo, I.,Alvarez, H.A.,Podjarny, A.,Compain, P. Structural Basis of Outstanding Multivalent Effects in Jack Bean alpha-Mannosidase Inhibition. Angew. Chem. Int. Ed. Engl. 2018 57 8002 8006 6B9P 29722924 Structure of GH 38 Jack Bean alpha-mannosidase in complex with a 36-valent iminosugar cluster inhibitor 2017-10-11 2018-09-26 Howard, E.,Cousido-Siah, A.,Lepage, M.L.,Schneider, J.P.,Bodlenner, A.,Mitschler, A.,Meli, A.,Izzo, I.,Alvarez, H.A.,Podjarny, A.,Compain, P. Structural Basis of Outstanding Multivalent Effects in Jack Bean alpha-Mannosidase Inhibition. Angew. Chem. Int. Ed. Engl. 2018 57 8002 8006 6FBC 30224478 KlenTaq DNA polymerase processing a modified primer - bearing the modification at the 3'-terminus of the primer. 2017-12-19 2018-09-26 Kropp, H.M.,Durr, S.L.,Peter, C.,Diederichs, K.,Marx, A. Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A. 2018 115 9992 9997 6FBE 30224478 KlenTaq DNA polymerase processing a modified primer - bearing the modification upstream at the third primer nucleotide. 2017-12-19 2018-09-26 Kropp, H.M.,Durr, S.L.,Peter, C.,Diederichs, K.,Marx, A. Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A. 2018 115 9992 9997 6FBG 30224478 KlenTaq DNA polymerase processing a modified primer - bearing the modification upstream at the fifth primer nucleotide. 2017-12-19 2018-09-26 Kropp, H.M.,Durr, S.L.,Peter, C.,Diederichs, K.,Marx, A. Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A. 2018 115 9992 9997 6FBI 30224478 KlenTaq DNA polymerase in a closed, ternary complex with dGpNHpp bound in the active site 2017-12-19 2018-09-26 Kropp, H.M.,Durr, S.L.,Peter, C.,Diederichs, K.,Marx, A. Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. U.S.A. 2018 115 9992 9997 6H1J 30464342 TarP native 2018-07-11 2018-09-26 Gerlach, D.,Guo, Y.,De Castro, C.,Kim, S.H.,Schlatterer, K.,Xu, F.F.,Pereira, C.,Seeberger, P.H.,Ali, S.,Codee, J.,Sirisarn, W.,Schulte, B.,Wolz, C.,Larsen, J.,Molinaro, A.,Lee, B.L.,Xia, G.,Stehle, T.,Peschel, A. Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity. Nature 2018 563 705 709 6H21 30464342 TarP-UDP-GlcNAc-Mn 2018-07-12 2018-09-26 Gerlach, D.,Guo, Y.,De Castro, C.,Kim, S.H.,Schlatterer, K.,Xu, F.F.,Pereira, C.,Seeberger, P.H.,Ali, S.,Codee, J.,Sirisarn, W.,Schulte, B.,Wolz, C.,Larsen, J.,Molinaro, A.,Lee, B.L.,Xia, G.,Stehle, T.,Peschel, A. Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity. Nature 2018 563 705 709 6H4F 30464342 TarP-3RboP 2018-07-21 2018-09-26 Gerlach, D.,Guo, Y.,De Castro, C.,Kim, S.H.,Schlatterer, K.,Xu, F.F.,Pereira, C.,Seeberger, P.H.,Ali, S.,Codee, J.,Sirisarn, W.,Schulte, B.,Wolz, C.,Larsen, J.,Molinaro, A.,Lee, B.L.,Xia, G.,Stehle, T.,Peschel, A. Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity. Nature 2018 563 705 709 6H4M 30464342 TarP-UDP-GlcNAc-3RboP 2018-07-22 2018-09-26 Gerlach, D.,Guo, Y.,De Castro, C.,Kim, S.H.,Schlatterer, K.,Xu, F.F.,Pereira, C.,Seeberger, P.H.,Ali, S.,Codee, J.,Sirisarn, W.,Schulte, B.,Wolz, C.,Larsen, J.,Molinaro, A.,Lee, B.L.,Xia, G.,Stehle, T.,Peschel, A. Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity. Nature 2018 563 705 709 6H8R 30207464 CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND 2 2018-08-03 2018-09-26 Tautermann, C.S.,Binder, F.,Buttner, F.H.,Eickmeier, C.,Fiegen, D.,Gross, U.,Grundl, M.A.,Heilker, R.,Hobson, S.,Hoerer, S.,Luippold, A.,Mack, V.,Montel, F.,Peters, S.,Bhattacharya, S.,Vaidehi, N.,Schnapp, G.,Thamm, S.,Zeeb, M. Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule. J. Med. Chem. 2019 62 306 316 6H8S 30207464 CRYSTAL STRUCTURE OF THE MOUSE PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND BI-0314 2018-08-03 2018-09-26 Tautermann, C.S.,Binder, F.,Buttner, F.H.,Eickmeier, C.,Fiegen, D.,Gross, U.,Grundl, M.A.,Heilker, R.,Hobson, S.,Hoerer, S.,Luippold, A.,Mack, V.,Montel, F.,Peters, S.,Bhattacharya, S.,Vaidehi, N.,Schnapp, G.,Thamm, S.,Zeeb, M. Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule. J. Med. Chem. 2019 62 306 316 5NBK 30466711 NDM-1 metallo-beta-lactamase: a parsimonious interpretation of the diffraction data 2017-03-02 2018-10-03 Raczynska, J.E.,Shabalin, I.G.,Minor, W.,Wlodawer, A.,Jaskolski, M. A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat. 2018 40 1 12 6FP9 30237292 Crystal structure of anti-mTFP1 DARPin 1238_E11 2018-02-09 2018-10-03 Vigano, M.A.,Bieli, D.,Schaefer, J.V.,Jakob, R.P.,Matsuda, S.,Maier, T.,Pluckthun, A.,Affolter, M. DARPins recognizing mTFP1 as novel reagents forin vitroandin vivoprotein manipulations. Biol Open 2018 7 0 0 5OVB 29532017 Crystal structure of human BRD4(1) bromodomain in complex with DR46 2017-08-28 2018-10-10 Batiste, L.,Unzue, A.,Dolbois, A.,Hassler, F.,Wang, X.,Deerain, N.,Zhu, J.,Spiliotopoulos, D.,Nevado, C.,Caflisch, A. Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). Acs Cent.Sci. 2018 4 180 188 5OWW 29532017 Crystal structure of human BRD4(1) bromodomain in complex with UT22B 2017-09-04 2018-10-10 Batiste, L.,Unzue, A.,Dolbois, A.,Hassler, F.,Wang, X.,Deerain, N.,Zhu, J.,Spiliotopoulos, D.,Nevado, C.,Caflisch, A. Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). Acs Cent.Sci. 2018 4 180 188 6EKJ Crystal structure of mammalian Rev7 in complex with human Chromosome alignment-maintaining phosphoprotein 1 2017-09-26 2018-10-10 Huber, F.,Tropia, L.,Emamzadah, S.,Halazonetis, T. Crystal structure of mammalian Rev7 in complex with Champ1 - CAPS molecule To Be Published 0 0 0 0 6EKL Crystal structure of mammalian Rev7 in complex with human Chromosome alignment-maintaining phosphoprotein 1 2017-09-26 2018-10-10 Huber, F.,Tropia, L.,Emamzadah, S.,Halazonetis, T. Crystal structure of mammalian Rev7 in complex with Champ1 To Be Published 0 0 0 0 6EKM Crystal structure of mammalian Rev7 in complex with human Rev3 second binding site 2017-09-26 2018-10-10 Huber, F.,Tropia, L.,Emamzadah, S.,Halazonetis, T. Crystal structure of mammalian Rev7 in complex with human Rev3 To Be Published 0 0 0 0 6FUL 30226987 Crystal structure of UTX complexed with 5-hydroxy-4-keto-1-methyl-picolinate 2018-02-27 2018-10-10 Esposito, C.,Wiedmer, L.,Caflisch, A. In Silico Identification of JMJD3 Demethylase Inhibitors. J Chem Inf Model 2018 58 2151 2163 6GMI 30272972 Genetic Engineering of an Artificial Metalloenzyme for Transfer Hydrogenation of a Self-Immolative Substrate in E. coli's Periplasm. 2018-05-26 2018-10-10 Zhao, J.,Rebelein, J.G.,Mallin, H.,Trindler, C.,Pellizzoni, M.M.,Ward, T.R. Genetic Engineering of an Artificial Metalloenzyme for Transfer Hydrogenation of a Self-Immolative Substrate in Escherichia coli's Periplasm. J. Am. Chem. Soc. 2018 140 13171 13175 6H3O 30272958 Alcohol oxidase from Phanerochaete chrysosporium mutant F101S 2018-07-19 2018-10-10 Nguyen, Q.T.,Romero, E.,Dijkman, W.P.,de Vasconcellos, S.P.,Binda, C.,Mattevi, A.,Fraaije, M.W. Structure-Based Engineering of Phanerochaete chrysosporium Alcohol Oxidase for Enhanced Oxidative Power toward Glycerol. Biochemistry 2018 57 6209 6218 5ZMS 30315877 Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H 2018-04-05 2018-10-17 Phoo, W.W.,Zhang, Z.,Wirawan, M.,Chew, E.J.C.,Chew, A.B.L.,Kouretova, J.,Steinmetzer, T.,Luo, D. Structures of Zika virus NS2B-NS3 protease in complex with peptidomimetic inhibitors. Antiviral Res. 2018 160 17 24 5ZOB 30315877 Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide 2018-04-12 2018-10-17 Phoo, W.W.,Zhang, Z.,Wirawan, M.,Chew, E.J.C.,Chew, A.B.L.,Kouretova, J.,Steinmetzer, T.,Luo, D. Structures of Zika virus NS2B-NS3 protease in complex with peptidomimetic inhibitors. Antiviral Res. 2018 160 17 24 6G3R 29949628 Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Structure one of two TEW-HSP70 structures deposited. 2018-03-26 2018-10-17 Mac Sweeney, A.,Chambovey, A.,Wicki, M.,Muller, M.,Artico, N.,Lange, R.,Bijelic, A.,Breibeck, J.,Rompel, A. The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms. PLoS ONE 2018 13 0 0 6G3S 29949628 Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited. 2018-03-26 2018-10-17 Mac Sweeney, A.,Chambovey, A.,Wicki, M.,Muller, M.,Artico, N.,Lange, R.,Bijelic, A.,Breibeck, J.,Rompel, A. The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms. PLoS ONE 2018 13 0 0 6GMG 30318745 Structure of a glutamine donor mimicking inhibitory peptide shaped by the catalytic cleft of microbial transglutaminase 2018-05-25 2018-10-24 Juettner, N.E.,Schmelz, S.,Kraemer, A.,Knapp, S.,Becker, B.,Kolmar, H.,Scrima, A.,Fuchsbauer, H.L. Structure of a glutamine donor mimicking inhibitory peptide shaped by the catalytic cleft of microbial transglutaminase. FEBS J. 2018 285 4684 4694 6HNQ 30464342 TarP-6RboP-(CH2)6NH2 2018-09-17 2018-10-24 Gerlach, D.,Guo, Y.,De Castro, C.,Kim, S.H.,Schlatterer, K.,Xu, F.F.,Pereira, C.,Seeberger, P.H.,Ali, S.,Codee, J.,Sirisarn, W.,Schulte, B.,Wolz, C.,Larsen, J.,Molinaro, A.,Lee, B.L.,Xia, G.,Stehle, T.,Peschel, A. Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity. Nature 2018 563 705 709 6EPR The ATAD2 bromodomain in complex with compound UZH-DS15 2017-10-12 2018-10-31 Sledz, P. Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers To Be Published 0 0 0 0 6EQ7 31077996 MTH1 in complex with fragment 11 2017-10-12 2018-10-31 Wiedmer, L.,Scharer, C.,Spiliotopoulos, D.,Hurzeler, M.,Sledz, P.,Caflisch, A. Ligand retargeting by binding site analogy. Eur.J.Med.Chem. 2019 175 107 113 6G2K 30418581 Structure of HuR RRM3 in complex with RNA (UUUUUU) 2018-03-23 2018-10-31 Pabis, M.,Popowicz, G.M.,Stehle, R.,Fernandez-Ramos, D.,Asami, S.,Warner, L.,Garcia-Maurino, S.M.,Schlundt, A.,Martinez-Chantar, M.L.,Diaz-Moreno, I.,Sattler, M. HuR biological function involves RRM3-mediated dimerization and RNA binding by all three RRMs. Nucleic Acids Res. 2019 47 1011 1029 6G2K 30418581 Structure of HuR RRM3 in complex with RNA (UUUUUU) 2018-03-23 2018-10-31 Pabis, M.,Popowicz, G.M.,Stehle, R.,Fernandez-Ramos, D.,Asami, S.,Warner, L.,Garcia-Maurino, S.M.,Schlundt, A.,Martinez-Chantar, M.L.,Diaz-Moreno, I.,Sattler, M. HuR biological function involves RRM3-mediated dimerization and RNA binding by all three RRMs. Nucleic Acids Res. 2019 47 1011 1029 6GNL 30398187 Zr(IV)-substituted Keggin directly binding to the side chain of Hen Egg-White Lysozyme (HEWL) 2018-05-31 2018-10-31 Vandebroek, L.,Van Meervelt, L.,Parac-Vogt, T.N. Direct observation of the ZrIVinteraction with the carboxamide bond in a noncovalent complex between Hen Egg White Lysozyme and a Zr-substituted Keggin polyoxometalate. Acta Crystallogr C Struct Chem 2018 74 1348 1354 6GNL 30398187 Zr(IV)-substituted Keggin directly binding to the side chain of Hen Egg-White Lysozyme (HEWL) 2018-05-31 2018-10-31 Vandebroek, L.,Van Meervelt, L.,Parac-Vogt, T.N. Direct observation of the ZrIVinteraction with the carboxamide bond in a noncovalent complex between Hen Egg White Lysozyme and a Zr-substituted Keggin polyoxometalate. Acta Crystallogr C Struct Chem 2018 74 1348 1354 6FDL 30364987 Crystal structure of the NYN domain of human MARF1 2017-12-26 2018-11-07 Nishimura, T.,Fakim, H.,Brandmann, T.,Youn, J.Y.,Gingras, A.C.,Jinek, M.,Fabian, M.R. Human MARF1 is an endoribonuclease that interacts with the DCP1:2 decapping complex and degrades target mRNAs. Nucleic Acids Res. 2018 46 12008 12021 6H0F 30385546 Structure of DDB1-CRBN-pomalidomide complex bound to IKZF1(ZF2) 2018-07-09 2018-11-07 Sievers, Q.L.,Petzold, G.,Bunker, R.D.,Renneville, A.,Slabicki, M.,Liddicoat, B.J.,Abdulrahman, W.,Mikkelsen, T.,Ebert, B.L.,Thoma, N.H. Defining the human C2H2 zinc finger degrome targeted by thalidomide analogs through CRBN. Science 2018 362 0 0 6FSU 30125090 Crystal structure of E.coli BamA beta-barrel with a C-terminal extension 2018-02-20 2018-11-14 Hartmann, J.B.,Zahn, M.,Burmann, I.M.,Bibow, S.,Hiller, S. Sequence-Specific Solution NMR Assignments of the beta-Barrel Insertase BamA to Monitor Its Conformational Ensemble at the Atomic Level. J. Am. Chem. Soc. 2018 140 11252 11260 5OD7 29701469 Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time 2017-07-04 2018-11-21 Schuetz, D.A.,Richter, L.,Amaral, M.,Grandits, M.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Eggenweiler, H.M.,Frech, M.,Ecker, G.F. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J.Med.Chem. 2018 61 4397 4411 6HTU 30456389 Structure of hStau1 dsRBD3-4 in complex with ARF1 RNA 2018-10-04 2018-11-21 Lazzaretti, D.,Bandholz-Cajamarca, L.,Emmerich, C.,Schaaf, K.,Basquin, C.,Irion, U.,Bono, F. The crystal structure of Staufen1 in complex with a physiological RNA sheds light on substrate selectivity. Life Sci Alliance 2018 1 0 0 5YVJ Crystal structure of full length NS2B47-NS3 (gD4NS2BNS3) from Dengue virus 4 in open conformation 2017-11-26 2018-11-28 Phoo, W.W.,Sahili, A.E.,Zhang, Z.Z.,Chen, M.W.,Vasudevan, S.,Lescar, J.,Luo, D. Crystal structures of unlinked full length NS3 from Dengue virus provide insights into dynamics of protease domain To Be Published 0 0 0 0 5YVU Crystal structures of unlinked full length NS3 from Dengue virus provide insights into dynamics of protease domain 2017-11-27 2018-11-28 Phoo, W.W.,El Sahili, A.,ZHANG, Z.Z.,CHEN, M.W.,VASUDEVAN, S.,LESCAR, J.,LUO, D. Crystal structures of unlinked full length NS3 from Dengue virus provide insights into dynamics of protease domain To Be Published 0 0 0 0 6EXU 30026545 Crystal structure of the DNA binding domain of fission yeast Sap1 2017-11-09 2018-11-28 Jorgensen, M.M.,Ekundayo, B.,Zaratiegui, M.,Skriver, K.,Thon, G.,Schalch, T. Structure of the replication regulator Sap1 reveals functionally important interfaces. Sci Rep 2018 8 10930 10930 6HPZ 30407816 Crystal structure of ENL (MLLT1) in complex with acetyllysine 2018-09-22 2018-11-28 Heidenreich, D.,Moustakim, M.,Schmidt, J.,Merk, D.,Brennan, P.E.,Fedorov, O.,Chaikuad, A.,Knapp, S. Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem. 2018 61 10929 10934 5YVV Crystal structure of full length NS3 protein (gD4NS2BNS3) from DENV4 in closed conformation 2017-11-27 2018-12-05 Phoo, W.W.,Sahili, A.E.,Zhang, Z.Z.,Chen, M.W.,Lescar, J.,Vasudevan, S.,Luo, D. Crystal structures of unlinked full length NS3 from Dengue virus provide insights into dynamics of protease domain To Be Published 0 0 0 0 6G7Z 31427457 Lariat-capping ribozyme with a shortened DP2 stem loop 2018-04-06 2018-12-05 Meyer, M.,Walbott, H.,Olieric, V.,Kondo, J.,Costa, M.,Masquida, B. Conformational adaptation of UNCG loops upon crowding. Rna 2019 25 1522 1531 6GJ4 30448418 Tubulin-6j complex 2018-05-16 2018-12-05 Brindisi, M.,Ulivieri, C.,Alfano, G.,Gemma, S.,de Asis Balaguer, F.,Khan, T.,Grillo, A.,Chemi, G.,Menchon, G.,Prota, A.E.,Olieric, N.,Lucena-Agell, D.,Barasoain, I.,Diaz, J.F.,Nebbioso, A.,Conte, M.,Lopresti, L.,Magnano, S.,Amet, R.,Kinsella, P.,Zisterer, D.M.,Ibrahim, O.,O'Sullivan, J.,Morbidelli, L.,Spaccapelo, R.,Baldari, C.,Butini, S.,Novellino, E.,Campiani, G.,Altucci, L.,Steinmetz, M.O.,Brogi, S. Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents. Eur J Med Chem 2018 162 290 320 6HG7 30464261 Crystal structure of a collagen II fragment containing the binding site of PEDF and COMP, (POG)4-LKG HRG FTG LQG-POG(4) 2018-08-22 2018-12-05 Gebauer, J.M.,Kohler, A.,Dietmar, H.,Gompert, M.,Neundorf, I.,Zaucke, F.,Koch, M.,Baumann, U. COMP and TSP-4 interact specifically with the novel GXKGHR motif only found in fibrillar collagens. Sci Rep 2018 8 17187 17187 6I0S 30462292 Crystal structure of DmTailor in complex with UMPNPP 2018-10-26 2018-12-05 Kroupova, A.,Ivascu, A.,Reimao-Pinto, M.M.,Ameres, S.L.,Jinek, M. Structural basis for acceptor RNA substrate selectivity of the 3' terminal uridylyl transferase Tailor. Nucleic Acids Res. 2019 47 1030 1042 6I0T 30462292 Crystal structure of DmTailor in complex with GpU 2018-10-26 2018-12-05 Kroupova, A.,Ivascu, A.,Reimao-Pinto, M.M.,Ameres, S.L.,Jinek, M. Structural basis for acceptor RNA substrate selectivity of the 3' terminal uridylyl transferase Tailor. Nucleic Acids Res. 2019 47 1030 1042 6I0U 30462292 Crystal structure of DmTailor in complex with U6 RNA 2018-10-26 2018-12-05 Kroupova, A.,Ivascu, A.,Reimao-Pinto, M.M.,Ameres, S.L.,Jinek, M. Structural basis for acceptor RNA substrate selectivity of the 3' terminal uridylyl transferase Tailor. Nucleic Acids Res. 2019 47 1030 1042 6I0V 30462292 Crystal structure of DmTailor in complex with CACAGU RNA 2018-10-26 2018-12-05 Kroupova, A.,Ivascu, A.,Reimao-Pinto, M.M.,Ameres, S.L.,Jinek, M. Structural basis for acceptor RNA substrate selectivity of the 3' terminal uridylyl transferase Tailor. Nucleic Acids Res. 2019 47 1030 1042 6IRX 30467178 Crystal structure of the zebrafish cap-specific adenosine methyltransferase 2018-11-14 2018-12-05 Akichika, S.,Hirano, S.,Shichino, Y.,Suzuki, T.,Nishimasu, H.,Ishitani, R.,Sugita, A.,Hirose, Y.,Iwasaki, S.,Nureki, O.,Suzuki, T. Cap-specific terminal N 6 -methylation of RNA by an RNA polymerase II-associated methyltransferase. Science 2019 363 0 0 6IRZ 30467178 Crystal structure of the zebrafish cap-specific adenosine methyltransferase bound to SAH and m7G-capped RNA 2018-11-15 2018-12-05 Akichika, S.,Hirano, S.,Shichino, Y.,Suzuki, T.,Nishimasu, H.,Ishitani, R.,Sugita, A.,Hirose, Y.,Iwasaki, S.,Nureki, O.,Suzuki, T. Cap-specific terminal N 6 -methylation of RNA by an RNA polymerase II-associated methyltransferase. Science 2019 363 0 0 6F5N Nickel-Bound Crystal Structure of a GB1 Variant 2017-12-01 2018-12-12 Bozkurt, E.,Hovius, R.,Browning, N.J.,Perez, M.A.S.,Rothlisberger, U. Nickel-Mediated Self-Assembly of an Ultrastable GB1 Variant To Be Published 0 0 0 0 6F7C 31655259 TUBULIN-Compound 12 complex 2017-12-08 2018-12-19 Cury, N.M.,Muhlethaler, T.,Laranjeira, A.B.A.,Canevarolo, R.R.,Zenatti, P.P.,Lucena-Agell, D.,Barasoain, I.,Song, C.,Sun, D.,Dovat, S.,Yunes, R.A.,Prota, A.E.,Steinmetz, M.O.,Diaz, J.F.,Yunes, J.A. Structural Basis of Colchicine-Site targeting Acylhydrazones active against Multidrug-Resistant Acute Lymphoblastic Leukemia. Iscience 2019 21 95 109 6GRF 30775457 Crystal structure of the tandem DUF26 ectodomain from the Arabidopsis thaliana cysteine-rich receptor-like protein PDLP8. 2018-06-11 2018-12-19 Vaattovaara, A.,Brandt, B.,Rajaraman, S.,Safronov, O.,Veidenberg, A.,Luklova, M.,Kangasjarvi, J.,Loytynoja, A.,Hothorn, M.,Salojarvi, J.,Wrzaczek, M. Mechanistic insights into the evolution of DUF26-containing proteins in land plants. Commun Biol 2019 2 56 56 5Y41 32451509 Crystal Structure of LIGAND-BOUND NURR1-LBD 2017-07-31 2018-12-26 Rajan, S.,Jang, Y.,Kim, C.H.,Kim, W.,Toh, H.T.,Jeon, J.,Song, B.,Serra, A.,Lescar, J.,Yoo, J.Y.,Beldar, S.,Ye, H.,Kang, C.,Liu, X.W.,Feitosa, M.,Kim, Y.,Hwang, D.,Goh, G.,Lim, K.L.,Park, H.M.,Lee, C.H.,Oh, S.F.,Petsko, G.A.,Yoon, H.S.,Kim, K.S. PGE1 and PGA1 bind to Nurr1 and activate its transcriptional function. Nat.Chem.Biol. 2020 0 0 0 6GRE 30775457 Crystal structure of the tandem DUF26 ectodomain from the Arabidopsis thaliana cysteine-rich receptor-like protein PDLP5. 2018-06-11 2018-12-26 Vaattovaara, A.,Brandt, B.,Rajaraman, S.,Safronov, O.,Veidenberg, A.,Luklova, M.,Kangasjarvi, J.,Loytynoja, A.,Hothorn, M.,Salojarvi, J.,Wrzaczek, M. Mechanistic insights into the evolution of DUF26-containing proteins in land plants. Commun Biol 2019 2 56 56 5YW1 Crystal structure of full length NS3 protein (eD4NS2BNS3) in complex with Bovine Pancreatic Trypsin Inhibitor 2017-11-28 2019-01-02 Phoo, W.W.,Sahili, A.E.,Zhang, Z.Z.,Chen, M.W.,Lescar, J.,Vasudevan, S.,Luo, D. Crystal structures of unlinked full length NS3 from Dengue virus provide insights into dynamics of protease domain To Be Published 0 0 0 0 6GOU 30576903 Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I 2018-06-04 2019-01-02 Stazi, G.,Battistelli, C.,Piano, V.,Mazzone, R.,Marrocco, B.,Marchese, S.,Louie, S.M.,Zwergel, C.,Antonini, L.,Patsilinakos, A.,Ragno, R.,Viviano, M.,Sbardella, G.,Ciogli, A.,Fabrizi, G.,Cirilli, R.,Strippoli, R.,Marchetti, A.,Tripodi, M.,Nomura, D.K.,Mattevi, A.,Mai, A.,Valente, S. Development of alkyl glycerone phosphate synthase inhibitors: Structure-activity relationship and effects on ether lipids and epithelial-mesenchymal transition in cancer cells. Eur J Med Chem 2018 163 722 735 6GPS 30581043 CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812 2018-06-07 2019-01-02 Apel, A.K.,Cheng, R.K.Y.,Tautermann, C.S.,Brauchle, M.,Huang, C.Y.,Pautsch, A.,Hennig, M.,Nar, H.,Schnapp, G. Crystal Structure of CC Chemokine Receptor 2A in Complex with an Orthosteric Antagonist Provides Insights for the Design of Selective Antagonists. Structure 2019 27 427 0 6HNS 30607493 Structure of Nitrincola lacisaponensis flavin-containing monooxygenase (FMO) in complex with FAD and NADP+ 2018-09-17 2019-01-02 Loncar, N.,Fiorentini, F.,Bailleul, G.,Savino, S.,Romero, E.,Mattevi, A.,Fraaije, M.W. Characterization of a thermostable flavin-containing monooxygenase from Nitrincola lacisaponensis (NiFMO). Appl. Microbiol. Biotechnol. 2019 103 1755 1764 6EDQ 30614787 Crystal Structure of the Light-Gated Anion Channelrhodopsin GtACR1 2018-08-10 2019-01-16 Li, H.,Huang, C.Y.,Govorunova, E.G.,Schafer, C.T.,Sineshchekov, O.A.,Wang, M.,Zheng, L.,Spudich, J.L. Crystal structure of a natural light-gated anion channelrhodopsin. Elife 2019 8 0 0 6GTX 30543411 Crystal structure of the FimH lectin domain from E.coli K12 in complex with the dimannoside Man(alpha1-2)Man 2018-06-19 2019-01-16 Sauer, M.M.,Jakob, R.P.,Luber, T.,Canonica, F.,Navarra, G.,Ernst, B.,Unverzagt, C.,Maier, T.,Glockshuber, R. Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets. J.Am.Chem.Soc. 2019 141 936 944 6HQB 30662446 Monomeric cyanobacterial photosystem I 2018-09-24 2019-01-16 Netzer-El, S.Y.,Caspy, I.,Nelson, N. Crystal Structure of Photosystem I Monomer From Synechocystis PCC 6803. Front Plant Sci 2018 9 1865 1865 6I1K 30639240 Crystal structure of catalytically inactive FnCas12a in complex with a crRNA guide and a dsDNA target 2018-10-29 2019-01-23 Swarts, D.C.,Jinek, M. Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a. Mol. Cell 2019 73 589 0 6I1L 30639240 Crystal structure of FnCas12a in complex with a crRNA guide and ssDNA target 2018-10-29 2019-01-23 Swarts, D.C.,Jinek, M. Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a. Mol. Cell 2019 73 589 0 5ZO1 30674679 Crystal structure of mouse nectin-like molecule 4 (mNecl-4) full ectodomain (Ig1-Ig3), 2.2A 2018-04-12 2019-01-30 Liu, X.,An, T.,Li, D.,Fan, Z.,Xiang, P.,Li, C.,Ju, W.,Li, J.,Hu, G.,Qin, B.,Yin, B.,Wojdyla, J.A.,Wang, M.,Yuan, J.,Qiang, B.,Shu, P.,Cui, S.,Peng, X. Structure of the heterophilic interaction between the nectin-like 4 and nectin-like 1 molecules. Proc. Natl. Acad. Sci. U.S.A. 2019 116 2068 2077 6FRE 30713635 Crystal structure of G-1F/H73A mutant of Ssp DnaB Mini-Intein variant M86 2018-02-15 2019-01-30 Friedel, K.,Popp, M.A.,Matern, J.C.J.,Gazdag, E.M.,Thiel, I.V.,Volkmann, G.,Blankenfeldt, W.,Mootz, H.D. A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine. Chem Sci 2019 10 239 251 6FRG 30713635 Crystal structure of G-1F mutant of Ssp DnaB Mini-Intein variant M86 2018-02-15 2019-01-30 Friedel, K.,Popp, M.A.,Matern, J.C.J.,Gazdag, E.M.,Thiel, I.V.,Volkmann, G.,Blankenfeldt, W.,Mootz, H.D. A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine. Chem Sci 2019 10 239 251 6GLE Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 in complex with TH scaffold 1 To Be Published 0 0 0 0 6GLF Crystal structure of hMTH1 F27A in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 F27A To Be Published 0 0 0 0 6GLH Crystal structure of hMTH1 F27A in complex with LW14 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 F27A in complex with LW14 To Be Published 0 0 0 0 6GLI Crystal structure of hMTH1 F27A in complex with TH scaffold 1 in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 F27A in complex with TH scaffold 1 To Be Published 0 0 0 0 6GLJ Crystal structure of hMTH1 F27A in complex with TH scaffold 1 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 F27A in complex with TH scaffold 1. To Be Published 0 0 0 0 6GLK Crystal structure of hMTH1 N33A in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. in progress To Be Published 0 0 0 0 6GLM Crystal structure of hMTH1 N33A in complex with LW14 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33A in complex with LW14 To Be Published 0 0 0 0 6GLN Crystal structure of hMTH1 N33A in complex with TH scaffold 1 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33A in complex with TH scaffold 1 To Be Published 0 0 0 0 6GLO Crystal structure of hMTH1 N33G in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33G To Be Published 0 0 0 0 6GLQ Crystal structure of hMTH1 N33G in complex with LW14 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33G in complex with LW14. To Be Published 0 0 0 0 6GLR Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33G in complex with TH scaffold 1 To Be Published 0 0 0 0 6GLS Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 N33G in complex with TH scaffold 1. To Be Published 0 0 0 0 6GLU Crystal structure of hMTH1 D120N in complex with LW14 in the presence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 D120N in complex with LW14 To Be Published 0 0 0 0 6GLV Crystal structure of hMTH1 D120N in complex with TH scaffold 1 in the absence of acetate 2018-05-23 2019-02-20 Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. hMTH1 D120N in complex with TH scaffold 1 To Be Published 0 0 0 0 6HIA 32832026 The ATAD2 bromodomain in complex with compound 13 2018-08-29 2019-02-20 Dolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett. 2020 11 1573 1580 6HIB 32832026 The ATAD2 bromodomain in complex with compound 14 2018-08-29 2019-02-20 Dolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett. 2020 11 1573 1580 6HIE 32832026 The ATAD2 bromodomain in complex with compound 17 2018-08-29 2019-02-20 Dolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett. 2020 11 1573 1580 6I8Z 30739444 Crystal structure of PTK2 in complex with BI-4464. 2018-11-21 2019-02-20 Popow, J.,Arnhof, H.,Bader, G.,Berger, H.,Ciulli, A.,Covini, D.,Dank, C.,Gmaschitz, T.,Greb, P.,Karolyi-Ozguer, J.,Koegl, M.,McConnell, D.B.,Pearson, M.,Rieger, M.,Rinnenthal, J.,Roessler, V.,Schrenk, A.,Spina, M.,Steurer, S.,Trainor, N.,Traxler, E.,Wieshofer, C.,Zoephel, A.,Ettmayer, P. Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions. J.Med.Chem. 2019 62 2508 2520 6HX8 30775645 Tubulin-STX3451 complex 2018-10-16 2019-02-27 Dohle, W.,Prota, A.E.,Menchon, G.,Hamel, E.,Steinmetz, M.O.,Potter, B.V.L. Tetrahydroisoquinoline Sulfamates as Potent Microtubule Disruptors: Synthesis, Antiproliferative and Antitubulin Activity of Dichlorobenzyl-Based Derivatives, and a Tubulin Cocrystal Structure. ACS Omega 2019 4 755 764 6HX8 30775645 Tubulin-STX3451 complex 2018-10-16 2019-02-27 Dohle, W.,Prota, A.E.,Menchon, G.,Hamel, E.,Steinmetz, M.O.,Potter, B.V.L. Tetrahydroisoquinoline Sulfamates as Potent Microtubule Disruptors: Synthesis, Antiproliferative and Antitubulin Activity of Dichlorobenzyl-Based Derivatives, and a Tubulin Cocrystal Structure. ACS Omega 2019 4 755 764 6QAU 30782972 Crystal structure of ULK2 in complexed with MRT67307 2018-12-19 2019-02-27 Chaikuad, A.,Koschade, S.E.,Stolz, A.,Zivkovic, K.,Pohl, C.,Shaid, S.,Ren, H.,Lambert, L.J.,Cosford, N.D.P.,Brandts, C.H.,Knapp, S. Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2). Biochem.J. 2019 476 875 887 6QAV 30782972 Crystal structure of ULK2 in complexed with MRT68921 2018-12-19 2019-02-27 Chaikuad, A.,Koschade, S.E.,Stolz, A.,Zivkovic, K.,Pohl, C.,Shaid, S.,Ren, H.,Lambert, L.J.,Cosford, N.D.P.,Brandts, C.H.,Knapp, S. Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2). Biochem.J. 2019 476 875 887 5ZHJ 31442049 Crystal structure of TrmD from Mycobacterium tuberculosis in complex with S-adenosyl homocysteine (SAH) 2018-03-13 2019-03-06 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 5ZHJ 31442049 Crystal structure of TrmD from Mycobacterium tuberculosis in complex with S-adenosyl homocysteine (SAH) 2018-03-13 2019-03-06 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 5ZHK 31442049 Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor 2018-03-13 2019-03-06 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 5ZHK 31442049 Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor 2018-03-13 2019-03-06 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 6HRC 30799077 Outward-facing PglK with ATPgammaS bound 2018-09-26 2019-03-06 Perez, C.,Mehdipour, A.R.,Hummer, G.,Locher, K.P. Structure of Outward-Facing PglK and Molecular Dynamics of Lipid-Linked Oligosaccharide Recognition and Translocation. Structure 2019 27 669 0 6F26 30832206 Crystal structure of human Casein Kinase I delta in complex with compound 31b 2017-11-23 2019-03-13 Luxenburger, A.,Schmidt, D.,Ianes, C.,Pichlo, C.,Kruger, M.,von Drathen, T.,Brunstein, E.,Gainsford, G.J.,Baumann, U.,Knippschild, U.,Peifer, C. Design, Synthesis and Biological Evaluation of Isoxazole-Based CK1 Inhibitors Modified with Chiral Pyrrolidine Scaffolds. Molecules 2019 24 0 0 6F26 30832206 Crystal structure of human Casein Kinase I delta in complex with compound 31b 2017-11-23 2019-03-13 Luxenburger, A.,Schmidt, D.,Ianes, C.,Pichlo, C.,Kruger, M.,von Drathen, T.,Brunstein, E.,Gainsford, G.J.,Baumann, U.,Knippschild, U.,Peifer, C. Design, Synthesis and Biological Evaluation of Isoxazole-Based CK1 Inhibitors Modified with Chiral Pyrrolidine Scaffolds. Molecules 2019 24 0 0 6FN6 Modifying region (DH-ER-KR) of an insect fatty acid synthase (FAS) 2018-02-02 2019-03-13 Benning, F.M.C.,Bukhari, H.S.T.,Jakob, R.P.,Maier, T. Modifying region (DH-ER-KR) of an insect fatty acid synthase (FAS) To Be Published 0 0 0 0 6FQT Crystal structure of CREBBP bromodomain complexd with DR46 2018-02-14 2019-03-13 Zhu, J.,Caflisch, A. Crystal structure of CREBBP bromodomain complexd with DR46 To Be Published 0 0 0 0 6FRY Photo-Driven Hydrogen Evolution by an Artificial Hydrogenase Utilizing the Biotin-Streptavidin Technology 2018-02-16 2019-03-13 Keller, S.G.,Probst, B.,Heinisch, T.,Alberto, R.,Ward, T.R. Photo-Driven Hydrogen Evolution by an Artificial Hydrogenase Utilizing the Biotin-Streptavidin Technology Helv.Chim.Acta 2018 101 0 0 6NFH 30817167 BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione 2018-12-20 2019-03-13 Damm-Ganamet, K.L.,Arora, N.,Becart, S.,Edwards, J.P.,Lebsack, A.D.,McAllister, H.M.,Nelen, M.I.,Rao, N.L.,Westover, L.,Wiener, J.J.M.,Mirzadegan, T. Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry. J.Chem.Inf.Model. 2019 59 2046 2062 6FUV 30947380 Structure of a manno-oligosaccharide specific solute binding protein, BlMnBP2 from Bifidobacterium animalis subsp. lactis ATCC 27673 in complex with mannotriose 2018-02-27 2019-03-20 Ejby, M.,Guskov, A.,Pichler, M.J.,Zanten, G.C.,Schoof, E.,Saburi, W.,Slotboom, D.J.,Abou Hachem, M. Two binding proteins of the ABC transporter that confers growth of Bifidobacterium animalis subsp. lactis ATCC27673 on beta-mannan possess distinct manno-oligosaccharide-binding profiles. Mol.Microbiol. 2019 112 114 130 6Q6W 30830745 Structure of Fucosylated D-antimicrobial peptide SB5 in complex with the Fucose-binding lectin PA-IIL at 1.438 Angstrom resolution 2018-12-12 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q6X 30830745 Structure of Fucosylated D-antimicrobial peptide SB6 in complex with the Fucose-binding lectin PA-IIL at 1.525 Angstrom resolution 2018-12-12 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q77 30830745 Structure of Fucosylated D-antimicrobial peptide SB12 in complex with the Fucose-binding lectin PA-IIL at 2.002 Angstrom resolution 2018-12-12 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q79 30830745 Structure of Fucosylated D-antimicrobial peptide SB4 in complex with the Fucose-binding lectin PA-IIL at 2.009 Angstrom resolution 2018-12-13 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q85 30830745 Structure of Fucosylated D-antimicrobial peptide SB11 in complex with the Fucose-binding lectin PA-IIL at 1.990 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q86 30830745 Structure of Fucosylated D-antimicrobial peptide SB4 in complex with the Fucose-binding lectin PA-IIL at 2.008 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q87 30830745 Structure of Fucosylated D-antimicrobial peptide SB10 in complex with the Fucose-binding lectin PA-IIL at 2.541 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q8D 30830745 Structure of Fucosylated D-antimicrobial peptide SB15 in complex with the Fucose-binding lectin PA-IIL at 1.630 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q8G 30830745 Structure of Fucosylated D-antimicrobial peptide SB8 in complex with the Fucose-binding lectin PA-IIL at 1.190 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6Q8H 30830745 Structure of Fucosylated D-antimicrobial peptide SB10 in complex with the Fucose-binding lectin PA-IIL at 1.707 Angstrom resolution 2018-12-14 2019-03-20 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6FTO 30808655 Crystal structure of the Chp2 chromoshadow domain in complex with N-terminal domain of chromatin remodeler Mit1 2018-02-22 2019-03-27 Leopold, K.,Stirpe, A.,Schalch, T. Transcriptional gene silencing requires dedicated interaction between HP1 protein Chp2 and chromatin remodeler Mit1. Genes Dev. 2019 33 565 577 6HKU 30884172 Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in complex with sialylated precision glycooligomers 2018-09-08 2019-03-27 Baier, M.,Rustmeier, N.H.,Harr, J.,Cyrus, N.,Reiss, G.J.,Grafmuller, A.,Blaum, B.S.,Stehle, T.,Hartmann, L. Divalent Sialylated Precision Glycooligomers Binding to Polyomaviruses and the Effect of Different Linkers. Macromol Biosci 2019 19 0 0 6HKV 30884172 Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in complex with sialylated precision glycooligomers 2018-09-08 2019-03-27 Baier, M.,Rustmeier, N.H.,Harr, J.,Cyrus, N.,Reiss, G.J.,Grafmuller, A.,Blaum, B.S.,Stehle, T.,Hartmann, L. Divalent Sialylated Precision Glycooligomers Binding to Polyomaviruses and the Effect of Different Linkers. Macromol Biosci 2019 19 0 0 6QKJ 30883103 EgtB from Chloracidobacterium thermophilum, a type II sulfoxide synthase in complex with N,N,N-trimethyl-histidine 2019-01-29 2019-03-27 Stampfli, A.R.,Goncharenko, K.V.,Meury, M.,Dubey, B.N.,Schirmer, T.,Seebeck, F.P. An Alternative Active Site Architecture for O2Activation in the Ergothioneine Biosynthetic EgtB from Chloracidobacterium thermophilum. J.Am.Chem.Soc. 2019 141 5275 5285 6FTF 30926779 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.09 A resolution 2018-02-21 2019-04-03 Bachmaier, S.,Volpato Santos, Y.,Kramer, S.,Githure, G.B.,Klockner, T.,Pepperl, J.,Baums, C.,Schenk, R.,Schwede, F.,Genieser, H.G.,Dupuy, J.W.,Forne, I.,Imhof, A.,Basquin, J.,Lorentzen, E.,Boshart, M. Nucleoside analogue activators of cyclic AMP-independent protein kinase A of Trypanosoma. Nat Commun 2019 10 1421 1421 6FTF 30926779 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.09 A resolution 2018-02-21 2019-04-03 Bachmaier, S.,Volpato Santos, Y.,Kramer, S.,Githure, G.B.,Klockner, T.,Pepperl, J.,Baums, C.,Schenk, R.,Schwede, F.,Genieser, H.G.,Dupuy, J.W.,Forne, I.,Imhof, A.,Basquin, J.,Lorentzen, E.,Boshart, M. Nucleoside analogue activators of cyclic AMP-independent protein kinase A of Trypanosoma. Nat Commun 2019 10 1421 1421 6O8I 30893553 BTK In Complex With Inhibitor 2019-03-11 2019-04-03 Watterson, S.H.,Liu, Q.,Beaudoin Bertrand, M.,Batt, D.G.,Li, L.,Pattoli, M.A.,Skala, S.,Cheng, L.,Obermeier, M.T.,Moore, R.,Yang, Z.,Vickery, R.,Elzinga, P.A.,Discenza, L.,D'Arienzo, C.,Gillooly, K.M.,Taylor, T.L.,Pulicicchio, C.,Zhang, Y.,Heimrich, E.,McIntyre, K.W.,Ruan, Q.,Westhouse, R.A.,Catlett, I.M.,Zheng, N.,Chaudhry, C.,Dai, J.,Galella, M.A.,Tebben, A.J.,Pokross, M.,Li, J.,Zhao, R.,Smith, D.,Rampulla, R.,Allentoff, A.,Wallace, M.A.,Mathur, A.,Salter-Cid, L.,Macor, J.E.,Carter, P.H.,Fura, A.,Burke, J.R.,Tino, J.A. Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK). J. Med. Chem. 2019 62 3228 3250 6QTN 30897704 Tubulin-cyclostreptin complex 2019-02-25 2019-04-03 Balaguer, F.A.,Muhlethaler, T.,Estevez-Gallego, J.,Calvo, E.,Gimenez-Abian, J.F.,Risinger, A.L.,Sorensen, E.J.,Vanderwal, C.D.,Altmann, K.H.,Mooberry, S.L.,Steinmetz, M.O.,Oliva, M.A.,Prota, A.E.,Diaz, J.F. Crystal Structure of the Cyclostreptin-Tubulin Adduct: Implications for Tubulin Activation by Taxane-Site Ligands. Int J Mol Sci 2019 20 0 0 6QTN 30897704 Tubulin-cyclostreptin complex 2019-02-25 2019-04-03 Balaguer, F.A.,Muhlethaler, T.,Estevez-Gallego, J.,Calvo, E.,Gimenez-Abian, J.F.,Risinger, A.L.,Sorensen, E.J.,Vanderwal, C.D.,Altmann, K.H.,Mooberry, S.L.,Steinmetz, M.O.,Oliva, M.A.,Prota, A.E.,Diaz, J.F. Crystal Structure of the Cyclostreptin-Tubulin Adduct: Implications for Tubulin Activation by Taxane-Site Ligands. Int J Mol Sci 2019 20 0 0 6FVL 30912430 DNA polymerase sliding clamp from Escherichia coli with bound P7 peptide 2018-03-04 2019-04-10 Andre, C.,Martiel, I.,Wolff, P.,Landolfo, M.,Lorber, B.,Silva da Veiga, C.,Dejaegere, A.,Dumas, P.,Guichard, G.,Olieric, V.,Wagner, J.G.,Burnouf, D.Y. Peptide Interactions on Bacterial Sliding Clamps. Acs Infect Dis. 2019 0 0 0 6FVM 30912430 Mutant DNA polymerase sliding clamp from Escherichia coli with bound P7 peptide 2018-03-04 2019-04-10 Andre, C.,Martiel, I.,Wolff, P.,Landolfo, M.,Lorber, B.,Silva da Veiga, C.,Dejaegere, A.,Dumas, P.,Guichard, G.,Olieric, V.,Wagner, J.G.,Burnouf, D.Y. Peptide Interactions on Bacterial Sliding Clamps. Acs Infect Dis. 2019 0 0 0 6FVN 30912430 DNA polymerase sliding clamp from Mycobacterium tuberculosis with bound P7 peptide 2018-03-04 2019-04-10 Andre, C.,Martiel, I.,Wolff, P.,Landolfo, M.,Lorber, B.,Silva da Veiga, C.,Dejaegere, A.,Dumas, P.,Guichard, G.,Olieric, V.,Wagner, J.G.,Burnouf, D.Y. Peptide Interactions on Bacterial Sliding Clamps. Acs Infect Dis. 2019 0 0 0 6FVO 30912430 Mutant DNA polymerase sliding clamp from Mycobacterium tuberculosis with bound P7 peptide 2018-03-04 2019-04-10 Andre, C.,Martiel, I.,Wolff, P.,Landolfo, M.,Lorber, B.,Silva da Veiga, C.,Dejaegere, A.,Dumas, P.,Guichard, G.,Olieric, V.,Wagner, J.G.,Burnouf, D.Y. Peptide Interactions on Bacterial Sliding Clamps. Acs Infect Dis. 2019 0 0 0 6GO1 30950833 Crystal Structure of a Bacillus anthracis peptidoglycan deacetylase 2018-06-01 2019-04-10 Andreou, A.,Giastas, P.,Arnaouteli, S.,Tzanodaskalaki, M.,Tzartos, S.J.,Bethanis, K.,Bouriotis, V.,Eliopoulos, E.E. The putative polysaccharide deacetylase Ba0331: cloning, expression, crystallization and structure determination. Acta Crystallogr.,Sect.F 2019 75 312 320 6HXI 30944476 Structure of ATP citrate lyase from Methanothrix soehngenii in complex with citrate and coenzyme A 2018-10-17 2019-04-10 Verschueren, K.H.G.,Blanchet, C.,Felix, J.,Dansercoer, A.,De Vos, D.,Bloch, Y.,Van Beeumen, J.,Svergun, D.,Gutsche, I.,Savvides, S.N.,Verstraete, K. Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature 2019 568 571 575 6HXL 30944476 Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH (space group P21) 2018-10-17 2019-04-10 Verschueren, K.H.G.,Blanchet, C.,Felix, J.,Dansercoer, A.,De Vos, D.,Bloch, Y.,Van Beeumen, J.,Svergun, D.,Gutsche, I.,Savvides, S.N.,Verstraete, K. Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature 2019 568 571 575 6HXM 30944476 Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH in space group C2221 2018-10-17 2019-04-10 Verschueren, K.H.G.,Blanchet, C.,Felix, J.,Dansercoer, A.,De Vos, D.,Bloch, Y.,Van Beeumen, J.,Svergun, D.,Gutsche, I.,Savvides, S.N.,Verstraete, K. Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature 2019 568 571 575 6HXP 30944476 Structure of citryl-CoA lyase from Hydrogenobacter thermophilus 2018-10-17 2019-04-10 Verschueren, K.H.G.,Blanchet, C.,Felix, J.,Dansercoer, A.,De Vos, D.,Bloch, Y.,Van Beeumen, J.,Svergun, D.,Gutsche, I.,Savvides, S.N.,Verstraete, K. Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature 2019 568 571 575 6HXQ 30944476 Structure of citryl-CoA synthetase from Hydrogenobacter thermophilus 2018-10-17 2019-04-10 Verschueren, K.H.G.,Blanchet, C.,Felix, J.,Dansercoer, A.,De Vos, D.,Bloch, Y.,Van Beeumen, J.,Svergun, D.,Gutsche, I.,Savvides, S.N.,Verstraete, K. Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature 2019 568 571 575 6IAE 30940671 T. brucei IFT22 GDP-bound crystal structure 2018-11-26 2019-04-10 Wachter, S.,Jung, J.,Shafiq, S.,Basquin, J.,Fort, C.,Bastin, P.,Lorentzen, E. Binding of IFT22 to the intraflagellar transport complex is essential for flagellum assembly. Embo J. 2019 38 0 0 6M9B 30950397 Wild-type streptavidin in complex with biotin solved by native SAD with data collected at 6 keV 2018-08-23 2019-04-17 Basu, S.,Finke, A.,Vera, L.,Wang, M.,Olieric, V. Making routine native SAD a reality: lessons from beamline X06DA at the Swiss Light Source. Acta Crystallogr D Struct Biol 2019 75 262 271 6O16 30910870 Crystal structure of murine DHX37 in complex with RNA 2019-02-18 2019-04-17 Boneberg, F.M.,Brandmann, T.,Kobel, L.,van den Heuvel, J.,Bargsten, K.,Bammert, L.,Kutay, U.,Jinek, M. Molecular mechanism of the RNA helicase DHX37 and its activation by UTP14A in ribosome biogenesis. Rna 2019 25 685 701 6QFU 31080690 Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase) 2019-01-10 2019-04-17 Rebelein, J.G.,Cotelle, Y.,Garabedian, B.,Ward, T.R. Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis 2019 9 4173 4178 6QFV 31080690 Human carbonic anhydrase II with bound IrCp* complex (cofactor 8) to generate an artificial transfer hydrogenase (ATHase) 2019-01-10 2019-04-17 Rebelein, J.G.,Cotelle, Y.,Garabedian, B.,Ward, T.R. Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis 2019 9 4173 4178 6QFW 31080690 Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase) 2019-01-10 2019-04-17 Rebelein, J.G.,Cotelle, Y.,Garabedian, B.,Ward, T.R. Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis 2019 9 4173 4178 6QFX 31080690 Human carbonic anhydrase II with bound IrCp* complex (cofactor 10) to generate an artificial transfer hydrogenase (ATHase) 2019-01-10 2019-04-17 Rebelein, J.G.,Cotelle, Y.,Garabedian, B.,Ward, T.R. Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis 2019 9 4173 4178 6HYE 30988257 PDX1.2/PDX1.3 complex (PDX1.3:K97A) 2018-10-20 2019-04-24 Robinson, G.C.,Kaufmann, M.,Roux, C.,Martinez-Font, J.,Hothorn, M.,Thore, S.,Fitzpatrick, T.B. Crystal structure of the pseudoenzyme PDX1.2 in complex with its cognate enzyme PDX1.3: a total eclipse. Acta Crystallogr D Struct Biol 2019 75 400 415 6QBY 31235911 Crystal structure of VASH 2 in complex with SVBP 2018-12-24 2019-04-24 Wang, N.,Bosc, C.,Ryul Choi, S.,Boulan, B.,Peris, L.,Olieric, N.,Bao, H.,Krichen, F.,Chen, L.,Andrieux, A.,Olieric, V.,Moutin, M.J.,Steinmetz, M.O.,Huang, H. Structural basis of tubulin detyrosination by the vasohibin-SVBP enzyme complex. Nat.Struct.Mol.Biol. 2019 26 571 582 6QZK 31069393 Structure of Clostridium butyricum Argonaute bound to a guide DNA (5' deoxycytidine) and a 19-mer target DNA 2019-03-11 2019-04-24 Hegge, J.W.,Swarts, D.C.,Chandradoss, S.D.,Cui, T.J.,Kneppers, J.,Jinek, M.,Joo, C.,van der Oost, J. DNA-guided DNA cleavage at moderate temperatures by Clostridium butyricum Argonaute. Nucleic Acids Res. 2019 47 5809 5821 6IAN 30940671 T. brucei IFT22/74/81 GTP-bound crystal structure 2018-11-27 2019-05-01 Wachter, S.,Jung, J.,Shafiq, S.,Basquin, J.,Fort, C.,Bastin, P.,Lorentzen, E. Binding of IFT22 to the intraflagellar transport complex is essential for flagellum assembly. Embo J. 2019 38 0 0 6IBQ 31098026 Structure of a nonameric RNA duplex at room temperature in ChipX microfluidic device 2018-11-30 2019-05-01 de Wijn, R.,Hennig, O.,Roche, J.,Engilberge, S.,Rollet, K.,Fernandez-Millan, P.,Brillet, K.,Betat, H.,Morl, M.,Roussel, A.,Girard, E.,Mueller-Dieckmann, C.,Fox, G.C.,Olieric, V.,Gavira, J.A.,Lorber, B.,Sauter, C. A simple and versatile microfluidic device for efficient biomacromolecule crystallization and structural analysis by serial crystallography. Iucrj 2019 6 454 464 6QED 30939017 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide 2019-01-07 2019-05-01 Heinrich, T.,Seenisamy, J.,Blume, B.,Bomke, J.,Calderini, M.,Eckert, U.,Friese-Hamim, M.,Kohl, R.,Lehmann, M.,Leuthner, B.,Musil, D.,Rohdich, F.,Zenke, F.T. Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem. 2019 62 5025 5039 6QEF 30939017 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide 2019-01-07 2019-05-01 Heinrich, T.,Seenisamy, J.,Blume, B.,Bomke, J.,Calderini, M.,Eckert, U.,Friese-Hamim, M.,Kohl, R.,Lehmann, M.,Leuthner, B.,Musil, D.,Rohdich, F.,Zenke, F.T. Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem. 2019 62 5025 5039 6QEI 30939017 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide 2019-01-07 2019-05-01 Heinrich, T.,Seenisamy, J.,Blume, B.,Bomke, J.,Calderini, M.,Eckert, U.,Friese-Hamim, M.,Kohl, R.,Lehmann, M.,Leuthner, B.,Musil, D.,Rohdich, F.,Zenke, F.T. Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem. 2019 62 5025 5039 6QEJ 30939017 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide 2019-01-07 2019-05-01 Heinrich, T.,Seenisamy, J.,Blume, B.,Bomke, J.,Calderini, M.,Eckert, U.,Friese-Hamim, M.,Kohl, R.,Lehmann, M.,Leuthner, B.,Musil, D.,Rohdich, F.,Zenke, F.T. Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem. 2019 62 5025 5039 6R1H 31063151 Crystal structure of the LRR ectodomain of the receptor kinase SOBIR1 from Arabidopsis thaliana. 2019-03-14 2019-05-08 Hohmann, U.,Hothorn, M. Crystal structure of the leucine-rich repeat ectodomain of the plant immune receptor kinase SOBIR1. Acta Crystallogr D Struct Biol 2019 75 488 497 6JQA 31010685 Crystal structure of phyllogen, a phyllody inducing effector protein of phytoplasma. 2019-03-29 2019-05-15 Iwabuchi, N.,Maejima, K.,Kitazawa, Y.,Miyatake, H.,Nishikawa, M.,Tokuda, R.,Koinuma, H.,Miyazaki, A.,Nijo, T.,Oshima, K.,Yamaji, Y.,Namba, S. Crystal structure of phyllogen, a phyllody-inducing effector protein of phytoplasma. Biochem.Biophys.Res.Commun. 2019 513 952 957 6G9S 30995398 Structural basis for the inhibition of E. coli PBP2 2018-04-11 2019-05-22 Levy, N.,Bruneau, J.M.,Le Rouzic, E.,Bonnard, D.,Le Strat, F.,Caravano, A.,Chevreuil, F.,Barbion, J.,Chasset, S.,Ledoussal, B.,Moreau, F.,Ruff, M. Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design. J.Med.Chem. 2019 62 4742 4754 6H1D 31061526 Crystal structure of C21orf127-TRMT112 in complex with SAH 2018-07-11 2019-05-22 Metzger, E.,Wang, S.,Urban, S.,Willmann, D.,Schmidt, A.,Offermann, A.,Allen, A.,Sum, M.,Obier, N.,Cottard, F.,Ulferts, S.,Preca, B.T.,Hermann, B.,Maurer, J.,Greschik, H.,Hornung, V.,Einsle, O.,Perner, S.,Imhof, A.,Jung, M.,Schule, R. KMT9 monomethylates histone H4 lysine 12 and controls proliferation of prostate cancer cells. Nat.Struct.Mol.Biol. 2019 26 361 371 6H1E 31061526 Crystal structure of C21orf127-TRMT112 in complex with SAH and H4 peptide 2018-07-11 2019-05-22 Metzger, E.,Wang, S.,Urban, S.,Willmann, D.,Schmidt, A.,Offermann, A.,Allen, A.,Sum, M.,Obier, N.,Cottard, F.,Ulferts, S.,Preca, B.T.,Hermann, B.,Maurer, J.,Greschik, H.,Hornung, V.,Einsle, O.,Perner, S.,Imhof, A.,Jung, M.,Schule, R. KMT9 monomethylates histone H4 lysine 12 and controls proliferation of prostate cancer cells. Nat.Struct.Mol.Biol. 2019 26 361 371 6IBP 31098026 Structure of a psychrophilic CCA-adding enzyme at room temperature in ChipX microfluidic device 2018-11-30 2019-05-29 de Wijn, R.,Hennig, O.,Roche, J.,Engilberge, S.,Rollet, K.,Fernandez-Millan, P.,Brillet, K.,Betat, H.,Morl, M.,Roussel, A.,Girard, E.,Mueller-Dieckmann, C.,Fox, G.C.,Olieric, V.,Gavira, J.A.,Lorber, B.,Sauter, C. A simple and versatile microfluidic device for efficient biomacromolecule crystallization and structural analysis by serial crystallography. Iucrj 2019 6 454 464 6QUZ 31113958 Structure of ATPgS-bound outward-facing TM287/288 in complex with sybody Sb_TM35 2019-03-01 2019-05-29 Hutter, C.A.J.,Timachi, M.H.,Hurlimann, L.M.,Zimmermann, I.,Egloff, P.,Goddeke, H.,Kucher, S.,Stefanic, S.,Karttunen, M.,Schafer, L.V.,Bordignon, E.,Seeger, M.A. The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun 2019 10 2260 2260 6QV0 31113958 Structure of ATP-bound outward-facing TM287/288 in complex with sybody Sb_TM35 2019-03-01 2019-05-29 Hutter, C.A.J.,Timachi, M.H.,Hurlimann, L.M.,Zimmermann, I.,Egloff, P.,Goddeke, H.,Kucher, S.,Stefanic, S.,Karttunen, M.,Schafer, L.V.,Bordignon, E.,Seeger, M.A. The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun 2019 10 2260 2260 6QV2 31113958 Structure of ATPgS-bound outward-facing TM287/288 in complex with nanobody Nb_TM#2 2019-03-01 2019-05-29 Hutter, C.A.J.,Timachi, M.H.,Hurlimann, L.M.,Zimmermann, I.,Egloff, P.,Goddeke, H.,Kucher, S.,Stefanic, S.,Karttunen, M.,Schafer, L.V.,Bordignon, E.,Seeger, M.A. The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun 2019 10 2260 2260 6QV5 31133615 Crystal structure of the CHAD domain from the plant Ricinus communis 2019-03-01 2019-05-29 Lorenzo-Orts, L.,Hohmann, U.,Zhu, J.,Hothorn, M. Molecular characterization of CHAD domains as inorganic polyphosphate-binding modules. Life Sci Alliance 2019 2 0 0 6QV7 31133615 Crystal structure of a CHAD domain from Chlorobium tepidum 2019-03-01 2019-05-29 Lorenzo-Orts, L.,Hohmann, U.,Zhu, J.,Hothorn, M. Molecular characterization of CHAD domains as inorganic polyphosphate-binding modules. Life Sci Alliance 2019 2 0 0 6QVA 31133615 Crystal structure of a CHAD domain from Chlorobium tepidum in complex with inorganic polyphosphate 2019-03-01 2019-05-29 Lorenzo-Orts, L.,Hohmann, U.,Zhu, J.,Hothorn, M. Molecular characterization of CHAD domains as inorganic polyphosphate-binding modules. Life Sci Alliance 2019 2 0 0 6GZ0 31184713 Crystal Structure of the LeuO Effector Binding Domain 2018-07-02 2019-06-05 Fragel, S.M.,Montada, A.,Heermann, R.,Baumann, U.,Schacherl, M.,Schnetz, K. Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli. Nucleic Acids Res. 2019 47 7363 7379 6GZ1 31184713 Crystal Structure of the LeuO Effector Binding Domain 2018-07-02 2019-06-05 Fragel, S.M.,Montada, A.,Heermann, R.,Baumann, U.,Schacherl, M.,Schnetz, K. Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli. Nucleic Acids Res. 2019 47 7363 7379 6GZ2 31184713 Crystal Structure of the LeuO Effector Binding Domain 2018-07-02 2019-06-05 Fragel, S.M.,Montada, A.,Heermann, R.,Baumann, U.,Schacherl, M.,Schnetz, K. Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli. Nucleic Acids Res. 2019 47 7363 7379 6QUR 31121180 Mapping the allosteric communication network of aminodeoxychorismate synthase 2019-02-28 2019-06-05 Semmelmann, F.,Straub, K.,Nazet, J.,Rajendran, C.,Merkl, R.,Sterner, R. Mapping the Allosteric Communication Network of Aminodeoxychorismate Synthase. J.Mol.Biol. 2019 431 2718 2728 6H98 30943021 Native crystal structure of anaerobic ergothioneine biosynthesis enzyme from Chlorobium limicola. 2018-08-03 2019-06-12 Leisinger, F.,Burn, R.,Meury, M.,Lukat, P.,Seebeck, F.P. Structural and Mechanistic Basis for Anaerobic Ergothioneine Biosynthesis. J.Am.Chem.Soc. 2019 141 6906 6914 6H99 30943021 Crystal structure of anaerobic ergothioneine biosynthesis enzyme from Chlorobium limicola in persulfide form. 2018-08-03 2019-06-12 Leisinger, F.,Burn, R.,Meury, M.,Lukat, P.,Seebeck, F.P. Structural and Mechanistic Basis for Anaerobic Ergothioneine Biosynthesis. J.Am.Chem.Soc. 2019 141 6906 6914 6R4W 31182482 Crystal structure of apo PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVNAPVP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R4Y 31182482 Crystal structure of holo PPEP-1(E143A/Y178F) in complex with product peptide Ac-EVNP-CO2 (substrate peptide: Ac-EVNPAVP-CONH2) 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R50 31182482 Crystal structure of holo PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVNAPVP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R51 31182482 Crystal structure of apo PPEP-1(E143A/Y178F) in complex with fibrinogen-derived substrate peptide Ac-SLRPAPP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R52 31182482 Crystal structure of PPEP-1(K101A) 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R53 31182482 Crystal structure of PPEP-1(K101R) 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R55 31182482 Crystal structure of PPEP-1(E184K) 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R57 31182482 Crystal structure of PPEP-1(E143A/Y178F/E184A) in complex with substrate peptide Ac-EVNPPVP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R58 31182482 Crystal structure of PPEP-1(E143A/Y178F/E184A) in complex with substrate peptide Ac-EVNAPVP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R5A 31182482 Crystal structure of PPEP-1(W103F) 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6R5C 31182482 Crystal structure of PPEP-1(W103F/E143A/Y178F) in complex with substrate peptide Ac-EVNPPVP-CONH2 2019-03-24 2019-06-12 Pichlo, C.,Juetten, L.,Wojtalla, F.,Schacherl, M.,Diaz, D.,Baumann, U. Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem. 2019 294 11525 11535 6RTD 31173777 Dihydro-heme d1 dehydrogenase NirN in complex with DHE 2019-05-23 2019-06-19 Klunemann, T.,Preuss, A.,Adamczack, J.,Rosa, L.F.M.,Harnisch, F.,Layer, G.,Blankenfeldt, W. Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis. J.Mol.Biol. 2019 431 3246 3260 6RTE 31173777 Dihydro-heme d1 dehydrogenase NirN in complex with DHE 2019-05-23 2019-06-19 Klunemann, T.,Preuss, A.,Adamczack, J.,Rosa, L.F.M.,Harnisch, F.,Layer, G.,Blankenfeldt, W. Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis. J.Mol.Biol. 2019 431 3246 3260 6G29 31285596 X-ray structure of NSD3-PWWP1 in complex with compound 6 2018-03-22 2019-06-26 Bottcher, J.,Dilworth, D.,Reiser, U.,Neumuller, R.A.,Schleicher, M.,Petronczki, M.,Zeeb, M.,Mischerikow, N.,Allali-Hassani, A.,Szewczyk, M.M.,Li, F.,Kennedy, S.,Vedadi, M.,Barsyte-Lovejoy, D.,Brown, P.J.,Huber, K.V.M.,Rogers, C.M.,Wells, C.I.,Fedorov, O.,Rumpel, K.,Zoephel, A.,Mayer, M.,Wunberg, T.,Bose, D.,Zahn, S.,Arnhof, H.,Berger, H.,Reiser, C.,Hormann, A.,Krammer, T.,Corcokovic, M.,Sharps, B.,Winkler, S.,Haring, D.,Cockcroft, X.L.,Fuchs, J.E.,Mullauer, B.,Weiss-Puxbaum, A.,Gerstberger, T.,Boehmelt, G.,Vakoc, C.R.,Arrowsmith, C.H.,Pearson, M.,McConnell, D.B. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol. 2019 15 822 829 6G2B 31285596 X-ray structure of NSD3-PWWP1 in complex with compound 8 2018-03-22 2019-06-26 Bottcher, J.,Dilworth, D.,Reiser, U.,Neumuller, R.A.,Schleicher, M.,Petronczki, M.,Zeeb, M.,Mischerikow, N.,Allali-Hassani, A.,Szewczyk, M.M.,Li, F.,Kennedy, S.,Vedadi, M.,Barsyte-Lovejoy, D.,Brown, P.J.,Huber, K.V.M.,Rogers, C.M.,Wells, C.I.,Fedorov, O.,Rumpel, K.,Zoephel, A.,Mayer, M.,Wunberg, T.,Bose, D.,Zahn, S.,Arnhof, H.,Berger, H.,Reiser, C.,Hormann, A.,Krammer, T.,Corcokovic, M.,Sharps, B.,Winkler, S.,Haring, D.,Cockcroft, X.L.,Fuchs, J.E.,Mullauer, B.,Weiss-Puxbaum, A.,Gerstberger, T.,Boehmelt, G.,Vakoc, C.R.,Arrowsmith, C.H.,Pearson, M.,McConnell, D.B. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol. 2019 15 822 829 6G2C 31285596 X-ray structure of NSD3-PWWP1 in complex with compound 9 2018-03-22 2019-06-26 Bottcher, J.,Dilworth, D.,Reiser, U.,Neumuller, R.A.,Schleicher, M.,Petronczki, M.,Zeeb, M.,Mischerikow, N.,Allali-Hassani, A.,Szewczyk, M.M.,Li, F.,Kennedy, S.,Vedadi, M.,Barsyte-Lovejoy, D.,Brown, P.J.,Huber, K.V.M.,Rogers, C.M.,Wells, C.I.,Fedorov, O.,Rumpel, K.,Zoephel, A.,Mayer, M.,Wunberg, T.,Bose, D.,Zahn, S.,Arnhof, H.,Berger, H.,Reiser, C.,Hormann, A.,Krammer, T.,Corcokovic, M.,Sharps, B.,Winkler, S.,Haring, D.,Cockcroft, X.L.,Fuchs, J.E.,Mullauer, B.,Weiss-Puxbaum, A.,Gerstberger, T.,Boehmelt, G.,Vakoc, C.R.,Arrowsmith, C.H.,Pearson, M.,McConnell, D.B. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol. 2019 15 822 829 6G2F 31285596 X-ray structure of NSD3-PWWP1 in complex with compound 16 2018-03-23 2019-06-26 Bottcher, J.,Dilworth, D.,Reiser, U.,Neumuller, R.A.,Schleicher, M.,Petronczki, M.,Zeeb, M.,Mischerikow, N.,Allali-Hassani, A.,Szewczyk, M.M.,Li, F.,Kennedy, S.,Vedadi, M.,Barsyte-Lovejoy, D.,Brown, P.J.,Huber, K.V.M.,Rogers, C.M.,Wells, C.I.,Fedorov, O.,Rumpel, K.,Zoephel, A.,Mayer, M.,Wunberg, T.,Bose, D.,Zahn, S.,Arnhof, H.,Berger, H.,Reiser, C.,Hormann, A.,Krammer, T.,Corcokovic, M.,Sharps, B.,Winkler, S.,Haring, D.,Cockcroft, X.L.,Fuchs, J.E.,Mullauer, B.,Weiss-Puxbaum, A.,Gerstberger, T.,Boehmelt, G.,Vakoc, C.R.,Arrowsmith, C.H.,Pearson, M.,McConnell, D.B. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol. 2019 15 822 829 6G2O 31285596 X-ray structure of NSD3-PWWP1 in complex with compound BI-9321 2018-03-23 2019-06-26 Bottcher, J.,Dilworth, D.,Reiser, U.,Neumuller, R.A.,Schleicher, M.,Petronczki, M.,Zeeb, M.,Mischerikow, N.,Allali-Hassani, A.,Szewczyk, M.M.,Li, F.,Kennedy, S.,Vedadi, M.,Barsyte-Lovejoy, D.,Brown, P.J.,Huber, K.V.M.,Rogers, C.M.,Wells, C.I.,Fedorov, O.,Rumpel, K.,Zoephel, A.,Mayer, M.,Wunberg, T.,Bose, D.,Zahn, S.,Arnhof, H.,Berger, H.,Reiser, C.,Hormann, A.,Krammer, T.,Corcokovic, M.,Sharps, B.,Winkler, S.,Haring, D.,Cockcroft, X.L.,Fuchs, J.E.,Mullauer, B.,Weiss-Puxbaum, A.,Gerstberger, T.,Boehmelt, G.,Vakoc, C.R.,Arrowsmith, C.H.,Pearson, M.,McConnell, D.B. Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol. 2019 15 822 829 6HLA 31186428 wild-type NuoEF from Aquifex aeolicus - reduced form bound to NADH 2018-09-11 2019-06-26 Schulte, M.,Frick, K.,Gnandt, E.,Jurkovic, S.,Burschel, S.,Labatzke, R.,Aierstock, K.,Fiegen, D.,Wohlwend, D.,Gerhardt, S.,Einsle, O.,Friedrich, T. A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun 2019 10 2551 2551 6RKZ 31189605 Recombinant Pseudomonas stutzeri nitrous oxide reductase, form II 2019-04-30 2019-06-26 Zhang, L.,Wust, A.,Prasser, B.,Muller, C.,Einsle, O. Functional assembly of nitrous oxide reductase provides insights into copper site maturation. Proc.Natl.Acad.Sci.USA 2019 116 12822 12827 6RL0 31189605 Recombinant Pseudomonas stutzeri nitrous oxide reductase, form I 2019-04-30 2019-06-26 Zhang, L.,Wust, A.,Prasser, B.,Muller, C.,Einsle, O. Functional assembly of nitrous oxide reductase provides insights into copper site maturation. Proc.Natl.Acad.Sci.USA 2019 116 12822 12827 6S07 31588272 Structure of formylglycine-generating enzyme at 1.04 A in complex with copper and substrate reveals an acidic pocket for binding and acti-vation of molecular oxygen. 2019-06-14 2019-06-26 Miarzlou, D.A.,Leisinger, F.,Joss, D.,Haussinger, D.,Seebeck, F.P. Structure of formylglycine-generating enzyme in complex with copper and a substrate reveals an acidic pocket for binding and activation of molecular oxygen. Chem Sci 2019 10 7049 7058 6GTM Crystal structure of SmbA in complex with ppGpp. 2018-06-18 2019-07-03 Shyp, V.,Dubey, B.N.,Bohm, R.,Hartl, J.,Nesper, J.,Vorholt, J.A.,Hiller, S.,Schirmer, T.,Jenal, U. Reciprocal growth control by competitive binding of nucleotide second messengers to a metabolic switch in Caulobacter crescentus Nat Microbiol 2021 0 0 0 6NVW 31227867 Crystal structure of penicillin G acylase from Bacillus megaterium 2019-02-05 2019-07-03 Mayer, J.,Pippel, J.,Gunther, G.,Muller, C.,Lauermann, A.,Knuuti, T.,Blankenfeldt, W.,Jahn, D.,Biedendieck, R. Crystal structures and protein engineering of three different penicillin G acylases from Gram-positive bacteria with different thermostability. Appl.Microbiol.Biotechnol. 2019 103 7537 7552 6NVX 31227867 Crystal structure of penicillin G acylase from Bacillus sp. FJAT-27231 2019-02-05 2019-07-03 Mayer, J.,Pippel, J.,Gunther, G.,Muller, C.,Lauermann, A.,Knuuti, T.,Blankenfeldt, W.,Jahn, D.,Biedendieck, R. Crystal structures and protein engineering of three different penicillin G acylases from Gram-positive bacteria with different thermostability. Appl.Microbiol.Biotechnol. 2019 103 7537 7552 6RO1 31358741 X-ray crystal structure of the MTR4 NVL complex 2019-05-10 2019-07-03 Lingaraju, M.,Johnsen, D.,Schlundt, A.,Langer, L.M.,Basquin, J.,Sattler, M.,Heick Jensen, T.,Falk, S.,Conti, E. The MTR4 helicase recruits nuclear adaptors of the human RNA exosome using distinct arch-interacting motifs. Nat Commun 2019 10 3393 3393 6QFD 31310308 The complex structure of hsRosR-S4 (vng0258/RosR-S4) 2019-01-10 2019-07-10 Kutnowski, N.,Shmulevich, F.,Davidov, G.,Shahar, A.,Bar-Zvi, D.,Eichler, J.,Zarivach, R.,Shaanan, B. Specificity of protein-DNA interactions in hypersaline environment: structural studies on complexes of Halobacterium salinarum oxidative stress-dependent protein hsRosR. Nucleic Acids Res. 2019 47 8860 8873 6QTO 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with a transcription factor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTQ 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with photoreceptor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTR 31304983 Crystal structure of a mutant Arabidopsis WD40 domain in complex with a transcription factor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTS 31304983 Crystal structure of a mutant Arabidopsis WD40 domain in complex with a photoreceptor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTT 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with a transcription factor homolog 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTU 31304983 Crystal structure of Arabidopsis WD40 domain in complex with a BBX transcription factor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTV 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with an atypical bHLH transcription factor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTW 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with a blue light photoreceptor 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6QTX 31304983 Crystal structure of an Arabidopsis WD40 domain in complex with a flowering transcription factor homolog 2019-02-25 2019-07-10 Lau, K.,Podolec, R.,Chappuis, R.,Ulm, R.,Hothorn, M. Plant photoreceptors and their signaling components compete for COP1 binding via VP peptide motifs. Embo J. 2019 38 0 0 6RFT 31254444 Crystal structure of Eis2 from Mycobacterium abscessus bound to Acetyl-CoA 2019-04-16 2019-07-10 Ung, K.L.,Alsarraf, H.M.A.B.,Olieric, V.,Kremer, L.,Blaise, M. Crystal structure of the aminoglycosides N-acetyltransferase Eis2 from Mycobacterium abscessus. Febs J. 2019 286 4342 4355 6RFX 31254444 Crystal structure of Eis2 from Mycobacterium abscessus 2019-04-16 2019-07-10 Ung, K.L.,Alsarraf, H.M.A.B.,Olieric, V.,Kremer, L.,Blaise, M. Crystal structure of the aminoglycosides N-acetyltransferase Eis2 from Mycobacterium abscessus. Febs J. 2019 286 4342 4355 6RFY 31254444 Crystal structure of Eis2 form Mycobacterium abscessus 2019-04-16 2019-07-10 Ung, K.L.,Alsarraf, H.M.A.B.,Olieric, V.,Kremer, L.,Blaise, M. Crystal structure of the aminoglycosides N-acetyltransferase Eis2 from Mycobacterium abscessus. Febs J. 2019 286 4342 4355 6S7J 31188501 Native crystal structure of ergothioneine degrading enzyme Ergothionase from Treponema denticola 2019-07-05 2019-07-17 Maurer, A.,Leisinger, F.,Lim, D.,Seebeck, F.P. Structure and Mechanism of Ergothionase from Treponema denticola. Chemistry 2019 25 10298 10303 6S7Q 31188501 Crystal structure of ergothioneine degrading enzyme Ergothionase from Treponema denticola in complex with desmethyl-ergothioneine sulfonic acid 2019-07-05 2019-07-17 Maurer, A.,Leisinger, F.,Lim, D.,Seebeck, F.P. Structure and Mechanism of Ergothionase from Treponema denticola. Chemistry 2019 25 10298 10303 6NW4 31282667 Evolution of a computationally designed Kemp eliminase 2019-02-06 2019-07-24 Bunzel, H.A.,Kries, H.,Marchetti, L.,Zeymer, C.,Mittl, P.R.E.,Mulholland, A.J.,Hilvert, D. Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme. J.Am.Chem.Soc. 2019 141 11745 11748 6QQN 31302152 Tubulin-TH588 complex 2019-02-18 2019-07-24 Patterson, J.C.,Joughin, B.A.,Prota, A.E.,Muhlethaler, T.,Jonas, O.H.,Whitman, M.A.,Varmeh, S.,Chen, S.,Balk, S.P.,Steinmetz, M.O.,Lauffenburger, D.A.,Yaffe, M.B. VISAGE Reveals a Targetable Mitotic Spindle Vulnerability in Cancer Cells. Cell Syst 2019 9 74 0 6QQN 31302152 Tubulin-TH588 complex 2019-02-18 2019-07-24 Patterson, J.C.,Joughin, B.A.,Prota, A.E.,Muhlethaler, T.,Jonas, O.H.,Whitman, M.A.,Varmeh, S.,Chen, S.,Balk, S.P.,Steinmetz, M.O.,Lauffenburger, D.A.,Yaffe, M.B. VISAGE Reveals a Targetable Mitotic Spindle Vulnerability in Cancer Cells. Cell Syst 2019 9 74 0 6G8V Crystal structure of the light chain of botulinum neurotoxin X (residues 2-442) 2018-04-10 2019-07-31 Wu, Y.,Kammerer, R. Crystal structure of the light chain of botulinum neurotoxin X (residues 2-442) To Be Published 0 0 0 0 6GJ7 31332011 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 2018-05-16 2019-07-31 Kessler, D.,Gmachl, M.,Mantoulidis, A.,Martin, L.J.,Zoephel, A.,Mayer, M.,Gollner, A.,Covini, D.,Fischer, S.,Gerstberger, T.,Gmaschitz, T.,Goodwin, C.,Greb, P.,Haring, D.,Hela, W.,Hoffmann, J.,Karolyi-Oezguer, J.,Knesl, P.,Kornigg, S.,Koegl, M.,Kousek, R.,Lamarre, L.,Moser, F.,Munico-Martinez, S.,Peinsipp, C.,Phan, J.,Rinnenthal, J.,Sai, J.,Salamon, C.,Scherbantin, Y.,Schipany, K.,Schnitzer, R.,Schrenk, A.,Sharps, B.,Siszler, G.,Sun, Q.,Waterson, A.,Wolkerstorfer, B.,Zeeb, M.,Pearson, M.,Fesik, S.W.,McConnell, D.B. Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA 2019 116 15823 15829 6GS8 Crystal structure of SmbA in complex with c-di-GMP 2018-06-13 2019-07-31 Shyp, V.,Dubey, B.N.,Bohm, R.,Hartl, J.,Nesper, J.,Vorholt, J.A.,Hiller, S.,Schirmer, T.,Jenal, U. Reciprocal growth control by competitive binding of nucleotide second messengers to a metabolic switch in Caulobacter crescentus Nat Microbiol 2021 0 0 0 6QUU 31231840 Crystal Structure of KRAS-G12D in complex with GMP-PCP 2019-02-28 2019-07-31 Bergner, A.,Cockcroft, X.,Fischer, G.,Gollner, A.,Hela, W.,Kousek, R.,Mantoulidis, A.,Martin, L.J.,Mayer, M.,Mullauer, B.,Siszler, G.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B. KRAS Binders Hidden in Nature. Chemistry 2019 25 12037 12041 6QUV 31231840 Crystal Structure of KRAS-G12D in complex with GMP-PCP and compound 15R 2019-02-28 2019-07-31 Bergner, A.,Cockcroft, X.,Fischer, G.,Gollner, A.,Hela, W.,Kousek, R.,Mantoulidis, A.,Martin, L.J.,Mayer, M.,Mullauer, B.,Siszler, G.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B. KRAS Binders Hidden in Nature. Chemistry 2019 25 12037 12041 6QUW 31231840 Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b 2019-02-28 2019-07-31 Bergner, A.,Cockcroft, X.,Fischer, G.,Gollner, A.,Hela, W.,Kousek, R.,Mantoulidis, A.,Martin, L.J.,Mayer, M.,Mullauer, B.,Siszler, G.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B. KRAS Binders Hidden in Nature. Chemistry 2019 25 12037 12041 6QUX 31231840 Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 2019-02-28 2019-07-31 Bergner, A.,Cockcroft, X.,Fischer, G.,Gollner, A.,Hela, W.,Kousek, R.,Mantoulidis, A.,Martin, L.J.,Mayer, M.,Mullauer, B.,Siszler, G.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B. KRAS Binders Hidden in Nature. Chemistry 2019 25 12037 12041 6REG 31321399 Crystal structure of Pizza6-S with Zn2+ 2019-04-12 2019-07-31 Clarke, D.E.,Noguchi, H.,Gryspeerdt, J.A.G.,De Feyter, S.,Voet, A.R.D. Artificial beta-propeller protein-based hydrolases. Chem.Commun.(Camb.) 2019 55 8880 8883 6GZC 31353241 heterotetrameric katanin p60:p80 complex 2018-07-03 2019-08-07 Faltova, L.,Jiang, K.,Frey, D.,Wu, Y.,Capitani, G.,Prota, A.E.,Akhmanova, A.,Steinmetz, M.O.,Kammerer, R.A. Crystal Structure of a Heterotetrameric Katanin p60:p80 Complex. Structure 2019 27 1375 0 6RIH 31365252 Crystal structure of PHGDH in complex with compound 9 2019-04-24 2019-08-07 Weinstabl, H.,Treu, M.,Rinnenthal, J.,Zahn, S.K.,Ettmayer, P.,Bader, G.,Dahmann, G.,Kessler, D.,Rumpel, K.,Mischerikow, N.,Savarese, F.,Gerstberger, T.,Mayer, M.,Zoephel, A.,Schnitzer, R.,Sommergruber, W.,Martinelli, P.,Arnhof, H.,Peric-Simov, B.,Hofbauer, K.S.,Garavel, G.,Scherbantin, Y.,Mitzner, S.,Fett, T.N.,Scholz, G.,Bruchhaus, J.,Burkard, M.,Kousek, R.,Ciftci, T.,Sharps, B.,Schrenk, A.,Harrer, C.,Haering, D.,Wolkerstorfer, B.,Zhang, X.,Lv, X.,Du, A.,Li, D.,Li, Y.,Quant, J.,Pearson, M.,McConnell, D.B. Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem. 2019 62 7976 7997 6RJ2 31365252 Crystal structure of PHGDH in complex with compound 40 2019-04-26 2019-08-07 Weinstabl, H.,Treu, M.,Rinnenthal, J.,Zahn, S.K.,Ettmayer, P.,Bader, G.,Dahmann, G.,Kessler, D.,Rumpel, K.,Mischerikow, N.,Savarese, F.,Gerstberger, T.,Mayer, M.,Zoephel, A.,Schnitzer, R.,Sommergruber, W.,Martinelli, P.,Arnhof, H.,Peric-Simov, B.,Hofbauer, K.S.,Garavel, G.,Scherbantin, Y.,Mitzner, S.,Fett, T.N.,Scholz, G.,Bruchhaus, J.,Burkard, M.,Kousek, R.,Ciftci, T.,Sharps, B.,Schrenk, A.,Harrer, C.,Haering, D.,Wolkerstorfer, B.,Zhang, X.,Lv, X.,Du, A.,Li, D.,Li, Y.,Quant, J.,Pearson, M.,McConnell, D.B. Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem. 2019 62 7976 7997 6RJ3 31365252 Crystal structure of PHGDH in complex with compound 15 2019-04-26 2019-08-07 Weinstabl, H.,Treu, M.,Rinnenthal, J.,Zahn, S.K.,Ettmayer, P.,Bader, G.,Dahmann, G.,Kessler, D.,Rumpel, K.,Mischerikow, N.,Savarese, F.,Gerstberger, T.,Mayer, M.,Zoephel, A.,Schnitzer, R.,Sommergruber, W.,Martinelli, P.,Arnhof, H.,Peric-Simov, B.,Hofbauer, K.S.,Garavel, G.,Scherbantin, Y.,Mitzner, S.,Fett, T.N.,Scholz, G.,Bruchhaus, J.,Burkard, M.,Kousek, R.,Ciftci, T.,Sharps, B.,Schrenk, A.,Harrer, C.,Haering, D.,Wolkerstorfer, B.,Zhang, X.,Lv, X.,Du, A.,Li, D.,Li, Y.,Quant, J.,Pearson, M.,McConnell, D.B. Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem. 2019 62 7976 7997 6S29 31371524 Structure of fission yeast Mis16-Mis19 complex 2019-06-20 2019-08-07 Korntner-Vetter, M.,Lefevre, S.,Hu, X.W.,George, R.,Singleton, M.R. Subunit interactions and arrangements in the fission yeast Mis16-Mis18-Mis19 complex. Life Sci Alliance 2019 2 0 0 6FLO 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei at 2.1 Angstrom resolution 2018-01-26 2019-08-14 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6FLO 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei at 2.1 Angstrom resolution 2018-01-26 2019-08-14 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6H4G 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei: E311A, T318R, V319A mutant bound to cAMP in the A site 2018-07-21 2019-08-14 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6H4G 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei: E311A, T318R, V319A mutant bound to cAMP in the A site 2018-07-21 2019-08-14 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6ITO 31381898 Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate 2018-11-24 2019-08-14 Zhong, W.,Guo, J.,Cui, L.,Chionh, Y.H.,Li, K.,El Sahili, A.,Cai, Q.,Yuan, M.,Michels, P.A.M.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Mu, Y.,Lescar, J.,Dedon, P.C. Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis. J.Mol.Biol. 2019 431 3690 3705 6ITO 31381898 Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate 2018-11-24 2019-08-14 Zhong, W.,Guo, J.,Cui, L.,Chionh, Y.H.,Li, K.,El Sahili, A.,Cai, Q.,Yuan, M.,Michels, P.A.M.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D.,Mu, Y.,Lescar, J.,Dedon, P.C. Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis. J.Mol.Biol. 2019 431 3690 3705 6RBF 31310764 Mucin 2 D3 domain 2019-04-10 2019-08-14 Javitt, G.,Calvo, M.L.G.,Albert, L.,Reznik, N.,Ilani, T.,Diskin, R.,Fass, D. Intestinal Gel-Forming Mucins Polymerize by Disulfide-Mediated Dimerization of D3 Domains. J.Mol.Biol. 2019 431 3740 3752 6I9V 30911023 Crystal structure of the halohydrin dehalogenase HheG T123G mutant 2018-11-26 2019-08-21 Solarczek, J.,Klunemann, T.,Brandt, F.,Schrepfer, P.,Wolter, M.,Jacob, C.R.,Blankenfeldt, W.,Schallmey, A. Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity. Sci Rep 2019 9 5106 5106 6QOB 31410573 Crystal structure of ribonucleotide reductase NrdF from Bacillus anthracis with partially oxidised di-iron metallocofactor 2019-02-12 2019-08-21 Grave, K.,Lambert, W.,Berggren, G.,Griese, J.J.,Bennett, M.D.,Logan, D.T.,Hogbom, M. Redox-induced structural changes in the di-iron and di-manganese forms of Bacillus anthracis ribonucleotide reductase subunit NrdF suggest a mechanism for gating of radical access. J.Biol.Inorg.Chem. 2019 24 849 861 6S5P 30830745 Cfucosylated peptide SBL2 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 1.46 Angstrom resolution 2019-07-02 2019-08-21 Baeriswyl, S.,Gan, B.H.,Siriwardena, T.N.,Visini, R.,Robadey, M.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.L. X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol. 2019 14 758 766 6S5R Cfucosylated second generation peptide dendrimer SBD6 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 2.08 Angstrom resolution, incomplete structure 2019-07-02 2019-08-21 Baeriswyl, S.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.-L. X-Ray Crystal Structure of a Second Generation Peptide Dendrimer in Complex with Pseudomonas aeruginosa Lectin LecB Helv.Chim.Acta 2019 0 0 0 6S5S Cfucosylated second generation peptide dendrimer SBD8 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 1.43 Angstrom resolution 2019-07-02 2019-08-21 Baeriswyl, S.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.-L. X-Ray Crystal Structure of a Second Generation Peptide Dendrimer in Complex with Pseudomonas aeruginosa Lectin LecB Helv.Chim.Acta 2019 0 0 0 6S7G Cfucosylated linker peptide SBL1 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 1.84 Angstrom resolution 2019-07-04 2019-08-21 Baeriswyl, S.,Javor, S.,Stocker, A.,Darbre, T.,Reymond, J.-L. X-Ray Crystal Structure of a Second Generation Peptide Dendrimer in Complex with Pseudomonas aeruginosa Lectin LecB Helv.Chim.Acta 2019 0 0 0 6SIV Structure of HPV16 E6 oncoprotein in complex with mutant IRF3 LxxLL motif 2019-08-12 2019-08-21 Poirson, J.,Suarez, I.P.,Cousido-Siah, A.,Forster, A.,Chebaro, Y.,Mitschler, A.,Straub, M.,Altschuh, D.,Podjarny, A.,Trave, G.,Masson, M. Deciphering the molecular and structural interaction between IRF3 and HPV16 E6 To be published 0 0 0 0 6HES Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT050 2018-08-20 2019-08-28 Troester, A.,Kudlinzki, D.,Saxena, K.,Gande, S.,Schwalbe, H. Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity To Be Published 0 0 0 0 6JSZ 31021626 BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide 2019-04-08 2019-08-28 Fujimoto, K.,Matsuoka, E.,Asada, N.,Tadano, G.,Yamamoto, T.,Nakahara, K.,Fuchino, K.,Ito, H.,Kanegawa, N.,Moechars, D.,Gijsen, H.J.M.,Kusakabe, K.I. Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem. 2019 62 5080 5095 6JOE 31442049 Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor 2019-03-20 2019-09-04 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 6JOE 31442049 Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor 2019-03-20 2019-09-04 Zhong, W.,Pasunooti, K.K.,Balamkundu, S.,Wong, Y.H.,Nah, Q.,Gadi, V.,Gnanakalai, S.,Chionh, Y.H.,McBee, M.E.,Gopal, P.,Lim, S.H.,Olivier, N.,Buurman, E.T.,Dick, T.,Liu, C.F.,Lescar, J.,Dedon, P.C. Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem. 2019 62 7788 7805 6SJA Structure of HPV16 E6 oncoprotein in complex with IRF3 LxxLL motif 2019-08-13 2019-09-04 Poirson, J.,Suarez, I.P.,Cousido-Siah, A.,Forster, A.,Chebaro, Y.,Mitschler, A.,Straub, M.,Altschuh, D.,Podjarny, A.,Trave, G.,Masson, M. Deciphering de molecular and structural interaction between IRF3 and HPV16 E6 To be published 0 0 0 0 6SJV Structure of HPV18 E6 oncoprotein in complex with mutant E6AP LxxLL motif 2019-08-14 2019-09-04 Suarez, I.P.,Bonhoure, A.,Cousido-Siah, A.,Chebaro, Y.,Kostmann, C.,Eberling, P.,Altschuh, D.,Mitschler, A.,Podjarny, A.,Trave, G. Cellular target recognition by HPV18 and HPV49 oncoproteins To be published 0 0 0 0 6SMV Structure of HPV49 E6 protein in complex with MAML1 LxxLL motif 2019-08-22 2019-09-04 Suarez, I.P.,Bonhoure, A.,Cousido-Siah, A.,Chebaro, Y.,Kostmann, C.,Eberling, P.,Altschuh, D.,Mitschler, A.,Podjarny, A.,Trave, G. Cellular target recognition by HPV18 and HPV49 oncoproteins To be published 0 0 0 0 6HMP 30924488 Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) 2018-09-12 2019-09-11 Schehr, M.,Ianes, C.,Weisner, J.,Heintze, L.,Muller, M.P.,Pichlo, C.,Charl, J.,Brunstein, E.,Ewert, J.,Lehr, M.,Baumann, U.,Rauh, D.,Knippschild, U.,Peifer, C.,Herges, R. 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci. 2019 18 1398 1407 6HMR 30924488 Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) 2018-09-12 2019-09-11 Schehr, M.,Ianes, C.,Weisner, J.,Heintze, L.,Muller, M.P.,Pichlo, C.,Charl, J.,Brunstein, E.,Ewert, J.,Lehr, M.,Baumann, U.,Rauh, D.,Knippschild, U.,Peifer, C.,Herges, R. 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci. 2019 18 1398 1407 6QS9 31460455 Bovine Serum Albumin in complex with Ketoprofen 2019-02-20 2019-09-11 Castagna, R.,Donini, S.,Colnago, P.,Serafini, A.,Parisini, E.,Bertarelli, C. Biohybrid Electrospun Membrane for the Filtration of Ketoprofen Drug from Water. Acs Omega 2019 4 13270 13278 6SFO MAPK14 with bound inhibitor SR-318 2019-08-01 2019-09-11 Schroeder, M.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Knapp, S.,Structural Genomics Consortium (SGC) MAPK14 with bound inhibitor SR-318 To Be Published 0 0 0 0 6QSZ 31515872 Crystal structure of the Sir4 H-BRCT domain in complex with Esc1 pS1450 peptide 2019-02-22 2019-09-18 Deshpande, I.,Keusch, J.J.,Challa, K.,Iesmantavicius, V.,Gasser, S.M.,Gut, H. The Sir4 H-BRCT domain interacts with phospho-proteins to sequester and repress yeast heterochromatin. Embo J. 2019 38 0 0 6QTM 31515872 Crystal structure of the Sir4 H-BRCT domain in complex with Ty5 pS1095 peptide 2019-02-25 2019-09-18 Deshpande, I.,Keusch, J.J.,Challa, K.,Iesmantavicius, V.,Gasser, S.M.,Gut, H. The Sir4 H-BRCT domain interacts with phospho-proteins to sequester and repress yeast heterochromatin. Embo J. 2019 38 0 0 6I5B 31431546 Crystal Structure of Outer Cell Wall Cytochrome OcwA 2018-11-13 2019-09-25 Costa, N.L.,Hermann, B.,Fourmond, V.,Faustino, M.M.,Teixeira, M.,Einsle, O.,Paquete, C.M.,Louro, R.O. How Thermophilic Gram-Positive Organisms Perform Extracellular Electron Transfer: Characterization of the Cell Surface Terminal Reductase OcwA. Mbio 2019 10 0 0 6IFJ Structure of bispecific Fc 2018-09-20 2019-09-25 Qian, X.,Lescar, J. Structure of bsfc at 2.4 Angstroms resolution To Be Published 0 0 0 0 6IFJ Structure of bispecific Fc 2018-09-20 2019-09-25 Qian, X.,Lescar, J. Structure of bsfc at 2.4 Angstroms resolution To Be Published 0 0 0 0 6R6U 31548418 Crystal structure of human cis-aconitate decarboxylase 2019-03-28 2019-09-25 Chen, F.,Lukat, P.,Iqbal, A.A.,Saile, K.,Kaever, V.,van den Heuvel, J.,Blankenfeldt, W.,Bussow, K.,Pessler, F. Crystal structure ofcis-aconitate decarboxylase reveals the impact of naturally occurring human mutations on itaconate synthesis. Proc.Natl.Acad.Sci.USA 2019 116 20644 20654 6S4Q 31509711 scdSav(SASK) - Engineering Single-Chain Dimeric Streptavidin as Host for Artificial Metalloenzymes 2019-06-28 2019-09-25 Wu, S.,Zhou, Y.,Rebelein, J.G.,Kuhn, M.,Mallin, H.,Zhao, J.,Igareta, N.V.,Ward, T.R. Breaking Symmetry: Engineering Single-Chain Dimeric Streptavidin as Host for Artificial Metalloenzymes. J.Am.Chem.Soc. 2019 141 15869 15878 6KEM 32241910 Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in apo-form 2 2019-07-04 2019-10-02 Koiwai, K.,Inaba, K.,Morohashi, K.,Enya, S.,Arai, R.,Kojima, H.,Okabe, T.,Fujikawa, Y.,Inoue, H.,Yoshino, R.,Hirokawa, T.,Kato, K.,Fukuzawa, K.,Shimada-Niwa, Y.,Nakamura, A.,Yumoto, F.,Senda, T.,Niwa, R. An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo. J.Biol.Chem. 2020 295 7154 7167 6S41 31525968 CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 2019-06-26 2019-10-02 Focken, T.,Burford, K.,Grimwood, M.E.,Zenova, A.,Andrez, J.C.,Gong, W.,Wilson, M.,Taron, M.,Decker, S.,Lofstrand, V.,Chowdhury, S.,Shuart, N.,Lin, S.,Goodchild, S.J.,Young, C.,Soriano, M.,Tari, P.K.,Waldbrook, M.,Nelkenbrecher, K.,Kwan, R.,Lindgren, A.,de Boer, G.,Lee, S.,Sojo, L.,DeVita, R.J.,Cohen, C.J.,Wesolowski, S.S.,Johnson Jr., J.P.,Dehnhardt, C.M.,Empfield, J.R. Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy. J.Med.Chem. 2019 62 9618 9641 6HK0 31591563 X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) F16'S pore mutant (F247S) with alternate M4 conformation. 2018-09-04 2019-10-09 Henault, C.M.,Govaerts, C.,Spurny, R.,Brams, M.,Estrada-Mondragon, A.,Lynch, J.,Bertrand, D.,Pardon, E.,Evans, G.L.,Woods, K.,Elberson, B.W.,Cuello, L.G.,Brannigan, G.,Nury, H.,Steyaert, J.,Baenziger, J.E.,Ulens, C. A lipid site shapes the agonist response of a pentameric ligand-gated ion channel. Nat.Chem.Biol. 2019 15 1156 1164 6HI8 32832026 The ATAD2 bromodomain in complex with compound 11 2018-08-29 2019-10-16 Dolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett. 2020 11 1573 1580 6Q6R 31586599 Recognition of different base tetrads by RHAU: X-ray crystal structure of G4 recognition motif bound to the 3-end tetrad of a DNA G-quadruplex 2018-12-11 2019-10-16 Heddi, B.,Cheong, V.V.,Schmitt, E.,Mechulam, Y.,Phan, A.T. Recognition of different base tetrads by RHAU (DHX36): X-ray crystal structure of the G4 recognition motif bound to the 3'-end tetrad of a DNA G-quadruplex. J.Struct.Biol. 2020 209 107399 107399 6SW3 Crystal structure of CREBBP bromodomain L1109W mutant 2019-09-19 2019-10-16 Faessler, C.,Bedi, R.K.,Wiedmer, L.,Caflisch, A. Crystal structure of CREBBP bromodomain L1109W mutant To Be Published 0 0 0 0 6H0N 31844840 The structure of wild-type Arabidopsis thaliana UDP-apiose/UDP-xylose synthase in complex with NAD+ and UDP 2018-07-10 2019-10-23 Savino, S.,Borg, A.J.E.,Dennig, A.,Pfeiffer, M.,de Giorgi, F.,Weber, H.,Dubey, K.D.,Rovira, C.,Mattevi, A.,Nidetzky, B. Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis. Nat Catal 2019 2 1115 1123 6H0P 31844840 The structure of C100A mutant of Arabidopsis thaliana UDP-apiose/UDP-xylose synthase in complex with NADH and UDP-D-glucuronic acid 2018-07-10 2019-10-23 Savino, S.,Borg, A.J.E.,Dennig, A.,Pfeiffer, M.,de Giorgi, F.,Weber, H.,Dubey, K.D.,Rovira, C.,Mattevi, A.,Nidetzky, B. Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis. Nat Catal 2019 2 1115 1123 6IQ4 31478581 Nucleosome core particle cross-linked with a hetero-binuclear molecule possessing RAPTA and gold(I) 4-(diphenylphosphino)benzoic acid groups. 2018-11-06 2019-10-30 Batchelor, L.K.,De Falco, L.,von Erlach, T.,Sharma, D.,Adhireksan, Z.,Roethlisberger, U.,Davey, C.A.,Dyson, P.J. Crosslinking Allosteric Sites on the Nucleosome. Angew.Chem.Int.Ed.Engl. 2019 58 15660 15664 6QLC 31724707 The ssDNA-binding RNA polymerase cofactor Drc from Pseudomonas phage LUZ7 2019-01-31 2019-10-30 Boon, M.,De Zitter, E.,De Smet, J.,Wagemans, J.,Voet, M.,Pennemann, F.L.,Schalck, T.,Kuznedelov, K.,Severinov, K.,Van Meervelt, L.,De Maeyer, M.,Lavigne, R. 'Drc', a structurally novel ssDNA-binding transcription regulator of N4-related bacterial viruses. Nucleic Acids Res. 2020 48 445 459 6QEP 31645583 EngBF DARPin Fusion 4b H14 2019-01-08 2019-11-06 Ernst, P.,Pluckthun, A.,Mittl, P.R.E. Structural analysis of biological targets by host:guest crystal lattice engineering. Sci Rep 2019 9 15199 15199 6HYI 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.4 A resolution in complex with inosine 2018-10-22 2019-11-13 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6HYI 38517938 Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.4 A resolution in complex with inosine 2018-10-22 2019-11-13 Ober, V.T.,Githure, G.B.,Volpato Santos, Y.,Becker, S.,Moya Munoz, G.,Basquin, J.,Schwede, F.,Lorentzen, E.,Boshart, M. Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife 2024 12 0 0 6HYQ Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi bound to guanosine 2018-10-22 2019-11-13 Volpato Santos, Y.,Lorentzen, E.,Basquin, J.,Boshart, M. Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi in complex with guanosine to be published 0 0 0 0 6HYQ Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi bound to guanosine 2018-10-22 2019-11-13 Volpato Santos, Y.,Lorentzen, E.,Basquin, J.,Boshart, M. Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi in complex with guanosine to be published 0 0 0 0 6I37 33006397 Crystal structure of nv1Pizza6-AYW, a circularly permuted designer protein 2018-11-05 2019-11-20 Mylemans, B.,Noguchi, H.,Deridder, E.,Lescrinier, E.,Tame, J.R.H.,Voet, A.R.D. Influence of circular permutations on the structure and stability of a six-fold circular symmetric designer protein. Protein Sci. 2020 0 0 0 6I38 33006397 Crystal structure of nv2Pizza6-AYW, a circularly permuted designer protein 2018-11-05 2019-11-20 Mylemans, B.,Noguchi, H.,Deridder, E.,Lescrinier, E.,Tame, J.R.H.,Voet, A.R.D. Influence of circular permutations on the structure and stability of a six-fold circular symmetric designer protein. Protein Sci. 2020 0 0 0 6I39 33006397 Crystal structure of v31Pizza6-AYW, a circularly permuted designer protein 2018-11-05 2019-11-20 Mylemans, B.,Noguchi, H.,Deridder, E.,Lescrinier, E.,Tame, J.R.H.,Voet, A.R.D. Influence of circular permutations on the structure and stability of a six-fold circular symmetric designer protein. Protein Sci. 2020 0 0 0 6I3A 33006397 Crystal structure of v22Pizza6-AYW, a circularly permuted designer protein 2018-11-05 2019-11-20 Mylemans, B.,Noguchi, H.,Deridder, E.,Lescrinier, E.,Tame, J.R.H.,Voet, A.R.D. Influence of circular permutations on the structure and stability of a six-fold circular symmetric designer protein. Protein Sci. 2020 0 0 0 6Q7V 31709767 Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11 2018-12-13 2019-11-20 Zender, M.,Witzgall, F.,Kiefer, A.,Kirsch, B.,Maurer, C.K.,Kany, A.M.,Xu, N.,Schmelz, S.,Borger, C.,Blankenfeldt, W.,Empting, M. Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence. Chemmedchem 2020 15 188 194 6RT4 31670957 The YTH domain of YTHDC1 protein in complex with m6ACU oligonucleotide 2019-05-22 2019-11-27 Li, Y.,Bedi, R.K.,Wiedmer, L.,Huang, D.,Sledz, P.,Caflisch, A. Flexible Binding of m6A Reader Protein YTHDC1 to Its Preferred RNA Motif. J Chem Theory Comput 2019 15 7004 7014 6RT5 31670957 The YTH domain of YTHDC1 protein in complex with Gm6AC oligonucleotide 2019-05-22 2019-11-27 Li, Y.,Bedi, R.K.,Wiedmer, L.,Huang, D.,Sledz, P.,Caflisch, A. Flexible Binding of m6A Reader Protein YTHDC1 to Its Preferred RNA Motif. J Chem Theory Comput 2019 15 7004 7014 6RT6 31670957 The YTH domain of YTHDC1 protein in complex with GGm6AC oligonucleotide 2019-05-22 2019-11-27 Li, Y.,Bedi, R.K.,Wiedmer, L.,Huang, D.,Sledz, P.,Caflisch, A. Flexible Binding of m6A Reader Protein YTHDC1 to Its Preferred RNA Motif. J Chem Theory Comput 2019 15 7004 7014 6RT7 31670957 The YTH domain of YTHDC1 protein in complex with Gm6ACU oligonucleotide 2019-05-22 2019-11-27 Li, Y.,Bedi, R.K.,Wiedmer, L.,Huang, D.,Sledz, P.,Caflisch, A. Flexible Binding of m6A Reader Protein YTHDC1 to Its Preferred RNA Motif. J Chem Theory Comput 2019 15 7004 7014 6S4U 31799433 LXRbeta ligand binding domain in comlpex with small molecule inhibitors 2019-06-28 2019-11-27 Belorusova, A.Y.,Evertsson, E.,Hovdal, D.,Sandmark, J.,Bratt, E.,Maxvall, I.,Schulman, I.G.,Akerblad, P.,Lindstedt, E.L. Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands. Commun Biol 2019 2 431 431 6S8K Structure, Thermodynamics, and Kinetics of Plinabulin Binding to two Tubulin Isotypes 2019-07-10 2019-11-27 La Sala, G.,Olieric, N.,Sharma, A. Structure, Thermodynamics, and Kinetics of Plinabulin Binding to Two Tubulin Isotypes Chem 2019 5 0 0 6SVK 31772377 human Myeloid-derived growth factor (MYDGF) 2019-09-18 2019-11-27 Ebenhoch, R.,Akhdar, A.,Reboll, M.R.,Korf-Klingebiel, M.,Gupta, P.,Armstrong, J.,Huang, Y.,Frego, L.,Rybina, I.,Miglietta, J.,Pekcec, A.,Wollert, K.C.,Nar, H. Crystal structure and receptor-interacting residues of MYDGF - a protein mediating ischemic tissue repair. Nat Commun 2019 10 5379 5379 6HER 31815959 Mouse prion protein in complex with Nanobody 484 2018-08-20 2019-12-04 Abskharon, R.,Wang, F.,Wohlkonig, A.,Ruan, J.,Soror, S.,Giachin, G.,Pardon, E.,Zou, W.,Legname, G.,Ma, J.,Steyaert, J. Structural evidence for the critical role of the prion protein hydrophobic region in forming an infectious prion. Plos Pathog. 2019 15 0 0 6PU7 31749906 Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) 2019-07-17 2019-12-04 Zhang, H.,Liu, K.,Pu, Q.,Achab, A.,Ardolino, M.J.,Cheng, M.,Deng, Y.,Doty, A.C.,Ferguson, H.,Fradera, X.,Knemeyer, I.,Kurukulasuriya, R.,Lam, Y.H.,Lesburg, C.A.,Martinot, T.A.,McGowan, M.A.,Miller, J.R.,Otte, K.,Biju, P.J.,Sciammetta, N.,Solban, N.,Yu, W.,Zhou, H.,Wang, X.,Bennett, D.J.,Han, Y. Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. Acs Med.Chem.Lett. 2019 10 1530 1536 6HHD 31815959 Mouse Prion Protein in complex with Nanobody 484 2018-08-28 2019-12-11 Abskharon, R.,Wang, F.,Wohlkonig, A.,Ruan, J.,Soror, S.,Giachin, G.,Pardon, E.,Zou, W.,Legname, G.,Ma, J.,Steyaert, J. Structural evidence for the critical role of the prion protein hydrophobic region in forming an infectious prion. Plos Pathog. 2019 15 0 0 6T6B 32267688 Crystal structure of PPARgamma in complex with compound 16 (MF27) 2019-10-18 2019-12-11 Hanke, T.,Cheung, S.Y.,Kilu, W.,Heering, J.,Ni, X.,Planz, V.,Schierle, S.,Faudone, G.,Friedrich, M.,Wanior, M.,Werz, O.,Windbergs, M.,Proschak, E.,Schubert-Zsilavecz, M.,Chaikuad, A.,Knapp, S.,Merk, D. A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem. 2020 63 4555 4561 6I46 31804826 Structure of P. aeruginosa LpxC with compound 8: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-2-oxooxazol-3(2H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide 2018-11-09 2019-12-18 Surivet, J.P.,Panchaud, P.,Specklin, J.L.,Diethelm, S.,Blumstein, A.C.,Gauvin, J.C.,Jacob, L.,Masse, F.,Mathieu, G.,Mirre, A.,Schmitt, C.,Lange, R.,Tidten-Luksch, N.,Gnerre, C.,Seeland, S.,Herrmann, C.,Seiler, P.,Enderlin-Paput, M.,Mac Sweeney, A.,Wicki, M.,Hubschwerlen, C.,Ritz, D.,Rueedi, G. Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem. 2020 63 66 87 6I47 31804826 Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide 2018-11-09 2019-12-18 Surivet, J.P.,Panchaud, P.,Specklin, J.L.,Diethelm, S.,Blumstein, A.C.,Gauvin, J.C.,Jacob, L.,Masse, F.,Mathieu, G.,Mirre, A.,Schmitt, C.,Lange, R.,Tidten-Luksch, N.,Gnerre, C.,Seeland, S.,Herrmann, C.,Seiler, P.,Enderlin-Paput, M.,Mac Sweeney, A.,Wicki, M.,Hubschwerlen, C.,Ritz, D.,Rueedi, G. Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem. 2020 63 66 87 6I48 31804826 Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide 2018-11-09 2019-12-18 Surivet, J.P.,Panchaud, P.,Specklin, J.L.,Diethelm, S.,Blumstein, A.C.,Gauvin, J.C.,Jacob, L.,Masse, F.,Mathieu, G.,Mirre, A.,Schmitt, C.,Lange, R.,Tidten-Luksch, N.,Gnerre, C.,Seeland, S.,Herrmann, C.,Seiler, P.,Enderlin-Paput, M.,Mac Sweeney, A.,Wicki, M.,Hubschwerlen, C.,Ritz, D.,Rueedi, G. Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem. 2020 63 66 87 6I49 31804826 Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide 2018-11-09 2019-12-18 Surivet, J.P.,Panchaud, P.,Specklin, J.L.,Diethelm, S.,Blumstein, A.C.,Gauvin, J.C.,Jacob, L.,Masse, F.,Mathieu, G.,Mirre, A.,Schmitt, C.,Lange, R.,Tidten-Luksch, N.,Gnerre, C.,Seeland, S.,Herrmann, C.,Seiler, P.,Enderlin-Paput, M.,Mac Sweeney, A.,Wicki, M.,Hubschwerlen, C.,Ritz, D.,Rueedi, G. Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem. 2020 63 66 87 6I4A 31804826 Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide 2018-11-09 2019-12-18 Surivet, J.P.,Panchaud, P.,Specklin, J.L.,Diethelm, S.,Blumstein, A.C.,Gauvin, J.C.,Jacob, L.,Masse, F.,Mathieu, G.,Mirre, A.,Schmitt, C.,Lange, R.,Tidten-Luksch, N.,Gnerre, C.,Seeland, S.,Herrmann, C.,Seiler, P.,Enderlin-Paput, M.,Mac Sweeney, A.,Wicki, M.,Hubschwerlen, C.,Ritz, D.,Rueedi, G. Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem. 2020 63 66 87 6SE3 31873300 Crystal Structure of Ancestral Flavin-containing monooxygenase (FMO) 3-6 2019-07-29 2019-12-25 Nicoll, C.R.,Bailleul, G.,Fiorentini, F.,Mascotti, M.L.,Fraaije, M.W.,Mattevi, A. Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs. Nat.Struct.Mol.Biol. 2020 27 14 24 6T84 31833106 crystal structure of the mycobacterial trehalose monomycolate transport factor A, TtfA 2019-10-24 2019-12-25 Ung, K.L.,Alsarraf, H.M.A.B.,Kremer, L.,Blaise, M. The crystal structure of the mycobacterial trehalose monomycolate transport factor A, TtfA, reveals an atypical fold. Proteins 2020 88 809 815 6QRJ 31882446 Crystal structure of ShkA full-length in complex with AMPPNP 2019-02-19 2020-01-08 Dubey, B.N.,Agustoni, E.,Bohm, R.,Kaczmarczyk, A.,Mangia, F.,von Arx, C.,Jenal, U.,Hiller, S.,Plaza-Menacho, I.,Schirmer, T. Hybrid histidine kinase activation by cyclic di-GMP-mediated domain liberation. Proc.Natl.Acad.Sci.USA 2020 117 1000 1008 6QRL 31882446 Crystal structure of ShkA _Rec1 in complex with c-di-GMP 2019-02-19 2020-01-08 Dubey, B.N.,Agustoni, E.,Bohm, R.,Kaczmarczyk, A.,Mangia, F.,von Arx, C.,Jenal, U.,Hiller, S.,Plaza-Menacho, I.,Schirmer, T. Hybrid histidine kinase activation by cyclic di-GMP-mediated domain liberation. Proc.Natl.Acad.Sci.USA 2020 117 1000 1008 6IPU 31848352 Human nucleosome core particle containing 145 bp of DNA 2018-11-04 2020-01-15 Sharma, D.,De Falco, L.,Padavattan, S.,Rao, C.,Geifman-Shochat, S.,Liu, C.F.,Davey, C.A. PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome. Nat Commun 2019 10 5751 5751 6JXD 31848352 Human nucleosome core particle with cohesive end DNA termini 2019-04-23 2020-01-15 Sharma, D.,De Falco, L.,Padavattan, S.,Rao, C.,Geifman-Shochat, S.,Liu, C.F.,Davey, C.A. PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome. Nat Commun 2019 10 5751 5751 6K1I 31848352 Human nucleosome core particle with gammaH2A.X variant 2019-05-10 2020-01-15 Sharma, D.,De Falco, L.,Padavattan, S.,Rao, C.,Geifman-Shochat, S.,Liu, C.F.,Davey, C.A. PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome. Nat Commun 2019 10 5751 5751 6K1J 31848352 Human nucleosome core particle with H2A.X variant 2019-05-10 2020-01-15 Sharma, D.,De Falco, L.,Padavattan, S.,Rao, C.,Geifman-Shochat, S.,Liu, C.F.,Davey, C.A. PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome. Nat Commun 2019 10 5751 5751 6K1K 31848352 Human nucleosome core particle with H2A.X S139E variant 2019-05-10 2020-01-15 Sharma, D.,De Falco, L.,Padavattan, S.,Rao, C.,Geifman-Shochat, S.,Liu, C.F.,Davey, C.A. PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome. Nat Commun 2019 10 5751 5751 6R4F 32019926 Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate 2019-03-22 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6R4G 32019926 Crystal structure of human GFAT-1 in complex with UDP-GlcNAc 2019-03-22 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6R4H 32019926 Crystal structure of human GFAT-1 G451E 2019-03-22 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6R4J 32019926 Crystal structure of human GFAT-1 G451E in complex with UDP-GlcNAc 2019-03-22 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6S7X 31911950 dARC1 capsid domain dimer, orthorhombic form at 1.7 Angstrom 2019-07-07 2020-01-15 Cottee, M.A.,Letham, S.C.,Young, G.R.,Stoye, J.P.,Taylor, I.A. Structure ofDrosophila melanogasterARC1 reveals a repurposed molecule with characteristics of retroviral Gag. Sci Adv 2020 6 0 0 6S7Y 31911950 dARC1 capsid domain dimer, hexagonal form at 2.3 Angstrom 2019-07-07 2020-01-15 Cottee, M.A.,Letham, S.C.,Young, G.R.,Stoye, J.P.,Taylor, I.A. Structure ofDrosophila melanogasterARC1 reveals a repurposed molecule with characteristics of retroviral Gag. Sci Adv 2020 6 0 0 6SVM 32019926 Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GalNAc 2019-09-18 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6SVP 32019926 Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GlcNAc 2019-09-18 2020-01-15 Ruegenberg, S.,Horn, M.,Pichlo, C.,Allmeroth, K.,Baumann, U.,Denzel, M.S. Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun 2020 11 687 687 6TYP 31898999 KEAP1 Kelch domain in complex with Compound 2 2019-08-09 2020-01-15 Ma, B.,Lucas, B.,Capacci, A.,Lin, E.Y.,Jones, J.H.,Dechantsreiter, M.,Enyedy, I.,Marcotte, D.,Xiao, G.,Li, B.,Richter, K. Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett. 2020 30 126852 126852 6JOV Crystal structure of a hypothetical Fe Superoxide dismutase 2019-03-23 2020-01-29 Ashok, A.,Bose, S.,Jain, C.,Purushothaman, S.S.,Subramanian, R. Crystal structure of a hypothetical Fe Superoxide dismutase To Be Published 0 0 0 0 6S6Q 31964818 Crystal structure of the LRR ectodomain of the plant membrane receptor kinase GASSHO1/SCHENGEN3 from Arabidopsis thaliana in complex with CASPARIAN STRIP INTEGRITY FACTOR 2. 2019-07-03 2020-01-29 Okuda, S.,Fujita, S.,Moretti, A.,Hohmann, U.,Doblas, V.G.,Ma, Y.,Pfister, A.,Brandt, B.,Geldner, N.,Hothorn, M. Molecular mechanism for the recognition of sequence-divergent CIF peptides by the plant receptor kinases GSO1/SGN3 and GSO2. Proc.Natl.Acad.Sci.USA 2020 117 2693 2703 6SPX 32058103 Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502 2019-09-03 2020-01-29 Pietsch, M.,Viht, K.,Schnitzler, A.,Ekambaram, R.,Steinkruger, M.,Enkvist, E.,Nienberg, C.,Nickelsen, A.,Lauwers, M.,Jose, J.,Uri, A.,Niefind, K. Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2. Bioorg.Chem. 2020 96 103608 103608 6QGN 33707782 Crystal structure of APT1 bound to 2-Bromopalmitate 2019-01-12 2020-02-05 Abrami, L.,Audagnotto, M.,Ho, S.,Marcaida, M.J.,Mesquita, F.S.,Anwar, M.U.,Sandoz, P.A.,Fonti, G.,Pojer, F.,Dal Peraro, M.,van der Goot, F.G. Palmitoylated acyl protein thioesterase APT2 deforms membranes to extract substrate acyl chains. Nat.Chem.Biol. 2021 0 0 0 6QGO 33707782 Crystal structure of APT1 S119A mutant bound to palmitic acid. 2019-01-12 2020-02-05 Abrami, L.,Audagnotto, M.,Ho, S.,Marcaida, M.J.,Mesquita, F.S.,Anwar, M.U.,Sandoz, P.A.,Fonti, G.,Pojer, F.,Dal Peraro, M.,van der Goot, F.G. Palmitoylated acyl protein thioesterase APT2 deforms membranes to extract substrate acyl chains. Nat.Chem.Biol. 2021 0 0 0 6QGQ 33707782 Crystal structure of APT1 C2S mutant bound to palmitic acid. 2019-01-12 2020-02-05 Abrami, L.,Audagnotto, M.,Ho, S.,Marcaida, M.J.,Mesquita, F.S.,Anwar, M.U.,Sandoz, P.A.,Fonti, G.,Pojer, F.,Dal Peraro, M.,van der Goot, F.G. Palmitoylated acyl protein thioesterase APT2 deforms membranes to extract substrate acyl chains. Nat.Chem.Biol. 2021 0 0 0 6QGS 33707782 Crystal structure of APT1 bound to palmitic acid. 2019-01-12 2020-02-05 Abrami, L.,Audagnotto, M.,Ho, S.,Marcaida, M.J.,Mesquita, F.S.,Anwar, M.U.,Sandoz, P.A.,Fonti, G.,Pojer, F.,Dal Peraro, M.,van der Goot, F.G. Palmitoylated acyl protein thioesterase APT2 deforms membranes to extract substrate acyl chains. Nat.Chem.Biol. 2021 0 0 0 6QIO 32208682 Ternary complex of FcRn ectodomain, FcRn binding optimised human serum albumin and the human growth hormone derivative somapacitan 2019-01-21 2020-02-05 Johansson, E.,Nielsen, A.D.,Demuth, H.,Wiberg, C.,Schjodt, C.B.,Huang, T.,Chen, J.,Jensen, S.,Petersen, J.,Thygesen, P. Identification of Binding Sites on Human Serum Albumin for Somapacitan, a Long-Acting Growth Hormone Derivative. Biochemistry 2020 59 1410 1419 6QIP 32208682 Ternary complex of FcRn ectodomain, FcRn binding optimised human serum albumin and the albumin-biniding side chain of the human growth hormone derivative somapacitan 2019-01-21 2020-02-05 Johansson, E.,Nielsen, A.D.,Demuth, H.,Wiberg, C.,Schjodt, C.B.,Huang, T.,Chen, J.,Jensen, S.,Petersen, J.,Thygesen, P. Identification of Binding Sites on Human Serum Albumin for Somapacitan, a Long-Acting Growth Hormone Derivative. Biochemistry 2020 59 1410 1419 6SY9 31997467 Structure of the Legionella pneumophila response regulator LqsR 2019-09-27 2020-02-05 Hochstrasser, R.,Hutter, C.A.J.,Arnold, F.M.,Barlocher, K.,Seeger, M.A.,Hilbi, H. The structure of the Legionella response regulator LqsR reveals amino acids critical for phosphorylation and dimerization. Mol.Microbiol. 2020 113 1070 1084 6QJU Crystal structure of human Bromodomain containing protein 3 (BRD3) in complex with 3-bromo-1H-indazol-5-amine 2019-01-25 2020-02-12 Braun, M.B.,Stehle, S.,Heidrich, J.,Boeckler, F.M. Br-O-modomain (BRD3) halogen binding to a small molecule To Be Published 0 0 0 0 6SSP 31990273 Structure of the pentameric ligand-gated ion channel ELIC in complex with a NAM nanobody 2019-09-09 2020-02-12 Brams, M.,Govaerts, C.,Kambara, K.,Price, K.L.,Spurny, R.,Gharpure, A.,Pardon, E.,Evans, G.L.,Bertrand, D.,Lummis, S.C.,Hibbs, R.E.,Steyaert, J.,Ulens, C. Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT 3 receptor via a common vestibule site. Elife 2020 9 0 0 6ROY 32064351 Structure of the N-SH2 domain of the human tyrosine-protein phosphatase non-receptor type 11 in complex with the phosphorylated immune receptor tyrosine-based inhibitory motif 2019-05-13 2020-02-19 Marasco, M.,Berteotti, A.,Weyershaeuser, J.,Thorausch, N.,Sikorska, J.,Krausze, J.,Brandt, H.J.,Kirkpatrick, J.,Rios, P.,Schamel, W.W.,Kohn, M.,Carlomagno, T. Molecular mechanism of SHP2 activation by PD-1 stimulation. Sci Adv 2020 6 0 0 6ROZ 32064351 Structure of the N-SH2 domain of the human tyrosine-protein phosphatase non-receptor type 11 in complex with the phosphorylated immune receptor tyrosine-based switch motif 2019-05-13 2020-02-19 Marasco, M.,Berteotti, A.,Weyershaeuser, J.,Thorausch, N.,Sikorska, J.,Krausze, J.,Brandt, H.J.,Kirkpatrick, J.,Rios, P.,Schamel, W.W.,Kohn, M.,Carlomagno, T. Molecular mechanism of SHP2 activation by PD-1 stimulation. Sci Adv 2020 6 0 0 6S9L 31985201 Designed Armadillo Repeat protein Lock1 bound to (KR)4KLSF target 2019-07-15 2020-02-19 Ernst, P.,Zosel, F.,Reichen, C.,Nettels, D.,Schuler, B.,Pluckthun, A. Structure-Guided Design of a Peptide Lock for Modular Peptide Binders. Acs Chem.Biol. 2020 15 457 468 6Y0S 32302461 X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E 2020-02-10 2020-02-19 Grob, P.,Huber, M.,Walla, B.,Hermann, J.,Janowski, R.,Niessing, D.,Hekmat, D.,Weuster-Botz, D. Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization. Biotechnol J 2020 15 0 0 6Y0Z X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q126K 2020-02-10 2020-02-19 Hermann, J.,Bischoff, D.,Grob, P.,Janowski, R.,Hekmat, D.,Niessing, D.,Zacharias, M.,Weuster-Botz, D. Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts Crystals 2021 11 0 0 6Y10 X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q126H 2020-02-10 2020-02-19 Hermann, J.,Bischoff, D.,Grob, P.,Janowski, R.,Hekmat, D.,Niessing, D.,Zacharias, M.,Weuster-Botz, D. Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts Crystals 2021 11 0 0 6Y15 32302461 X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E_Q126K 2020-02-11 2020-02-19 Grob, P.,Huber, M.,Walla, B.,Hermann, J.,Janowski, R.,Niessing, D.,Hekmat, D.,Weuster-Botz, D. Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization. Biotechnol J 2020 15 0 0 6SZZ 32060391 Crystal structure of Cold Shock Protein B (CspB) containing the modified residue 4-F-Trp 2019-10-02 2020-02-26 Welte, H.,Zhou, T.,Mihajlenko, X.,Mayans, O.,Kovermann, M. What does fluorine do to a protein? Thermodynamic, and highly-resolved structural insights into fluorine-labelled variants of the cold shock protein. Sci Rep 2020 10 2640 2640 6TUG 32221291 Enterococcus italicus Csm6 bound to cyclic hexa-2'-fluoro-hexa-dAMP 2020-01-07 2020-02-26 Garcia-Doval, C.,Schwede, F.,Berk, C.,Rostol, J.T.,Niewoehner, O.,Tejero, O.,Hall, J.,Marraffini, L.A.,Jinek, M. Activation and self-inactivation mechanisms of the cyclic oligoadenylate-dependent CRISPR ribonuclease Csm6. Nat Commun 2020 11 1596 1596 6SYZ 32101404 Crystal structure of YTHDC1 with fragment 1 (DHU_DC1_141) 2019-10-01 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZ1 32101404 Crystal structure of YTHDC1 with fragment 2 (DHU_DC1_140) 2019-10-01 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZ2 32101404 Crystal structure of YTHDC1 with fragment 3 (DHU_DC1_149) 2019-10-01 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZ3 32101404 Crystal structure of YTHDC1 with fragment 4 (DHU_DC1_158) 2019-10-01 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZ7 32101404 Crystal structure of YTHDC1 with fragment 5 (DHU_DC1_066) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZ8 32101404 Crystal structure of YTHDC1 with fragment 6 (DHU_DC1_034) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZL 32101404 Crystal structure of YTHDC1 with fragment 7 (DHU_DC1_021) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZN 32101404 Crystal structure of YTHDC1 with fragment 8 (DHU_DC1_006) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZR 32101404 Crystal structure of YTHDC1 with fragment 9 (DHU_DC1_107) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZT 32101404 Crystal structure of YTHDC1 with fragment 10 (DHU_DC1_076) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZX 32101404 Crystal structure of YTHDC1 with fragment 11 (DHU_DC1_128) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6SZY 32101404 Crystal structure of YTHDC1 with fragment 12 (DHU_DC1_150) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T01 32101404 Crystal structure of YTHDC1 with fragment 13 (DHU_DC1_153) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T02 32101404 Crystal structure of YTHDC1 with fragment 15 (DHU_DC1_169) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T03 32101404 Crystal structure of YTHDC1 with fragment 16 (DHU_DC1_017) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T04 32101404 Crystal structure of YTHDC1 with fragment 17 (DHU_DC1_042) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T05 32101404 Crystal structure of YTHDC1 with fragment 18 (DHU_DC1_048) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T06 32101404 Crystal structure of YTHDC1 with fragment 19 (DHU_DC1_045) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T07 32101404 Crystal structure of YTHDC1 with fragment 20 (DHU_DC1_134) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T08 32101404 Crystal structure of YTHDC1 with fragment 21 (DHU_DC1_131) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T09 32101404 Crystal structure of YTHDC1 with fragment 24 (PSI_DC1_003) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0A 32101404 Crystal structure of YTHDC1 with fragment 25 (PSI_DC1_005) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0C 32101404 Crystal structure of YTHDC1 with fragment 26 (DHU_DC1_198) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0D 32101404 Crystal structure of YTHDC1 with fragment 27 (DHU_DC1_256) 2019-10-02 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0O 32101404 Crystal structure of YTHDC1 with fragment 14 (ACA_DC1_004) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0X 32101404 Crystal structure of YTHDC1 with fragment 22 (ACA_DC1_001) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T0Z 32101404 Crystal structure of YTHDC1 with fragment 23 (ACA_DC1_005) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T10 32101404 Crystal structure of YTHDC1 with fragment 28 (DHU_DC1_176) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T11 32101404 Crystal structure of YTHDC1 with fragment 29 (DHU_DC1_218) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6T12 32101404 Crystal structure of YTHDC1 with fragment 30 (DHU_DC1_220) 2019-10-03 2020-03-04 Bedi, R.K.,Huang, D.,Wiedmer, L.,Li, Y.,Dolbois, A.,Wojdyla, J.A.,Sharpe, M.E.,Caflisch, A.,Sledz, P. Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments. Acs Chem.Biol. 2020 15 618 625 6TTP 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 1/Adenosine (DHU_M3M_023) 2019-12-30 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6TTT 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 2 (ASI_M3M_140) 2019-12-30 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6TTV 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 3 (ASI_M3M_138) 2019-12-30 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6TTW 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 4 (ASI_M3M_047) 2019-12-30 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6TTX 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ASI_M3M_051) 2019-12-30 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6TU1 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ASI_M3M_091) 2019-12-31 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6Y4G 32159918 Crystal structure of the human METTL3-METTL14 complex bound to Sinefungin 2020-02-20 2020-03-04 Bedi, R.K.,Huang, D.,Eberle, S.A.,Wiedmer, L.,Sledz, P.,Caflisch, A. Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem 2020 15 744 748 6U0K TTBK2 kinase domain in complex with Compound 1 2019-08-14 2020-03-11 Marcotte, D.J.,Spilker, K.A.,Wen, D.,Hesson, T.,Patterson, T.A.,Kumar, R.,Chodaparambil, J.V. The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor Acta Crystallogr.,Sect.F 2020 76 103 108 6LDM 32187364 Structural basis of G-quadruplex DNA recognition by the yeast telomeric protein Rap1 2019-11-22 2020-03-18 Traczyk, A.,Liew, C.W.,Gill, D.J.,Rhodes, D. Structural basis of G-quadruplex DNA recognition by the yeast telomeric protein Rap1. Nucleic Acids Res. 2020 48 4562 4571 6QST Structure of CREBBP bromodomain with compound 2 bound 2019-02-22 2020-03-18 Wang, X. Structure of CREBBP bromodomain with compound 2 bound To Be Published 0 0 0 0 6QWN 32165538 Protein peptide complex 2019-03-05 2020-03-18 Moussu, S.,Broyart, C.,Santos-Fernandez, G.,Augustin, S.,Wehrle, S.,Grossniklaus, U.,Santiago, J. Structural basis for recognition of RALF peptides by LRX proteins during pollen tube growth. Proc.Natl.Acad.Sci.USA 2020 117 7494 7503 6TME 32165538 Monomeric LRX8 in complex with RALF4. 2019-12-04 2020-03-18 Moussu, S.,Broyart, C.,Santos-Fernandez, G.,Augustin, S.,Wehrle, S.,Grossniklaus, U.,Santiago, J. Structural basis for recognition of RALF peptides by LRX proteins during pollen tube growth. Proc.Natl.Acad.Sci.USA 2020 117 7494 7503 6QXP 32165538 Protein peptide complex 2019-03-07 2020-03-25 Moussu, S.,Broyart, C.,Santos-Fernandez, G.,Augustin, S.,Wehrle, S.,Grossniklaus, U.,Santiago, J. Structural basis for recognition of RALF peptides by LRX proteins during pollen tube growth. Proc.Natl.Acad.Sci.USA 2020 117 7494 7503 6RZR 32205343 Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed imipenem 2019-06-13 2020-04-01 Softley, C.A.,Zak, K.M.,Bostock, M.J.,Fino, R.,Zhou, R.X.,Kolonko, M.,Mejdi-Nitiu, R.,Meyer, H.,Sattler, M.,Popowicz, G.M. Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother. 2020 64 0 0 6RZS 32205343 Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed ertapenem 2019-06-13 2020-04-01 Softley, C.A.,Zak, K.M.,Bostock, M.J.,Fino, R.,Zhou, R.X.,Kolonko, M.,Mejdi-Nitiu, R.,Meyer, H.,Sattler, M.,Popowicz, G.M. Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother. 2020 64 0 0 6S0H 32205343 Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed doripenem 2019-06-14 2020-04-01 Softley, C.A.,Zak, K.M.,Bostock, M.J.,Fino, R.,Zhou, R.X.,Kolonko, M.,Mejdi-Nitiu, R.,Meyer, H.,Sattler, M.,Popowicz, G.M. Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother. 2020 64 0 0 6SRW Kemp Eliminase HG3.17 mutant Q50F, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole 2019-09-06 2020-04-01 Kries, H.,Bloch, J.S.,Bunzel, H.A.,Pinkas, D.M.,Hilvert, D. Contribution of Oxyanion Stabilization to Kemp Eliminase Efficiencyproficiency Acs Catalysis 2020 0 0 0 6SRZ Kemp Eliminase HG3.17 mutant Q50H, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole 2019-09-06 2020-04-01 Kries, H.,Bloch, J.S.,Bunzel, H.A.,Pinkas, D.M.,Hilvert, D. Contribution of Oxyanion Stabilization to Kemp Eliminase Efficiencyproficiency Acs Catalysis 2020 0 0 0 6SS3 Kemp Eliminase HG3.17 mutant Q50K, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole 2019-09-06 2020-04-01 Kries, H.,Bloch, J.S.,Bunzel, H.A.,Pinkas, D.M.,Hilvert, D. Contribution of Oxyanion Stabilization to Kemp Eliminase Efficiencyproficiency Acs Catalysis 2020 0 0 0 6TEJ 32296173 Structure of apo IrtAB devoid SID in complex with sybody Syb_NL5 2019-11-12 2020-04-01 Arnold, F.M.,Weber, M.S.,Gonda, I.,Gallenito, M.J.,Adenau, S.,Egloff, P.,Zimmermann, I.,Hutter, C.A.J.,Hurlimann, L.M.,Peters, E.E.,Piel, J.,Meloni, G.,Medalia, O.,Seeger, M.A. The ABC exporter IrtAB imports and reduces mycobacterial siderophores. Nature 2020 580 413 417 6TU6 Kemp Eliminase HG3.17 mutant Q50M, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole 2020-01-02 2020-04-01 Kries, H.,Bloch, J.S.,Bunzel, H.A.,Hilvert, D. Contribution of Oxyanion Stabilization to Kemp Eliminase Efficiencyproficiency Acs Catalysis 2020 0 0 0 6TWQ 32294469 MAGI1_2 complexed with a 16E6 peptide 2020-01-13 2020-04-01 Gogl, G.,Jane, P.,Caillet-Saguy, C.,Kostmann, C.,Bich, G.,Cousido-Siah, A.,Nyitray, L.,Vincentelli, R.,Wolff, N.,Nomine, Y.,Sluchanko, N.N.,Trave, G. Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure 2020 28 747 0 6TWU 32294469 MAGI1_2 complexed with a phosphomimetic 16E6 peptide 2020-01-13 2020-04-01 Gogl, G.,Jane, P.,Caillet-Saguy, C.,Kostmann, C.,Bich, G.,Cousido-Siah, A.,Nyitray, L.,Vincentelli, R.,Wolff, N.,Nomine, Y.,Sluchanko, N.N.,Trave, G. Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure 2020 28 747 0 6TWX 32294469 MAGI1_2 complexed with a phosphorylated 16E6 peptide 2020-01-13 2020-04-01 Gogl, G.,Jane, P.,Caillet-Saguy, C.,Kostmann, C.,Bich, G.,Cousido-Siah, A.,Nyitray, L.,Vincentelli, R.,Wolff, N.,Nomine, Y.,Sluchanko, N.N.,Trave, G. Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure 2020 28 747 0 6TWY 32294469 MAGI1_2 complexed with a phosphomimetic RSK1 peptide 2020-01-13 2020-04-01 Gogl, G.,Jane, P.,Caillet-Saguy, C.,Kostmann, C.,Bich, G.,Cousido-Siah, A.,Nyitray, L.,Vincentelli, R.,Wolff, N.,Nomine, Y.,Sluchanko, N.N.,Trave, G. Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure 2020 28 747 0 6HR1 34587504 Crystal structure of the YFPnano fusion protein 2018-09-26 2020-04-08 Collu, G.,Bierig, T.,Krebs, A.S.,Engilberge, S.,Varma, N.,Guixa-Gonzalez, R.,Sharpe, T.,Deupi, X.,Olieric, V.,Poghosyan, E.,Benoit, R.M. Chimeric single alpha-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology. Structure 2021 0 0 0 6M40 32431821 Crystal structure of the NS3-like helicase from Alongshan virus 2020-03-05 2020-04-08 Gao, X.,Zhu, K.,Wojdyla, J.A.,Chen, P.,Qin, B.,Li, Z.,Wang, M.,Cui, S. Crystal structure of the NS3-like helicase from Alongshan virus. Iucrj 2020 7 375 382 6R7S 32162429 Human Serum Albumin, complexed with Sulfasalazine 2019-03-29 2020-04-08 Wenskowsky, L.,Wagner, M.,Reusch, J.,Schreuder, H.,Matter, H.,Opatz, T.,Petry, S.M. Resolving Binding Events on the Multifunctional Human Serum Albumin. Chemmedchem 2020 15 738 743 6V52 32292563 IDO1 IN COMPLEX WITH COMPOUND 1 2019-12-03 2020-04-08 White, C.,McGowan, M.A.,Zhou, H.,Sciammetta, N.,Fradera, X.,Lim, J.,Joshi, E.M.,Andrews, C.,Nickbarg, E.B.,Cowley, P.,Trewick, S.,Augustin, M.,von Koenig, K.,Lesburg, C.A.,Otte, K.,Knemeyer, I.,Woo, H.,Yu, W.,Cheng, M.,Spacciapoli, P.,Geda, P.,Song, X.,Smotrov, N.,Curran, P.,Heo, M.R.,Abeywickrema, P.,Miller, J.R.,Bennett, D.J.,Han, Y. Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). Acs Med.Chem.Lett. 2020 11 550 557 6YI4 Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion 2020-03-31 2020-04-08 Zak, K.M.,Zhou, R.X.,Softley, C.A.,Bostock, M.J.,Sattler, M.,Popowicz, G.M. Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion Not published 0 0 0 0 6JUX 32478230 Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 2019-04-15 2020-04-15 Sato, T.,Sekimata, K.,Sakai, N.,Watanabe, H.,Mishima-Tsumagari, C.,Taguri, T.,Matsumoto, T.,Fujii, Y.,Handa, N.,Tanaka, A.,Shirouzu, M.,Yokoyama, S.,Hashizume, Y.,Miyazono, K.,Koyama, H.,Honma, T. Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches. Acs Omega 2020 5 11411 11423 6TOR 32254049 human O-phosphoethanolamine phospho-lyase 2019-12-11 2020-04-15 Vettraino, C.,Peracchi, A.,Donini, S.,Parisini, E. Structural characterization of human O-phosphoethanolamine phospho-lyase. Acta Crystallogr.,Sect.F 2020 76 160 167 6KE9 32374876 The Human Telomeric Nucleosome Displays Distinct Structural and Dynamic Properties 2019-07-04 2020-04-22 Soman, A.,Liew, C.W.,Teo, H.L.,Berezhnoy, N.V.,Olieric, V.,Korolev, N.,Rhodes, D.,Nordenskiold, L. The human telomeric nucleosome displays distinct structural and dynamic properties. Nucleic Acids Res. 2020 48 5383 5396 6L9H 32374876 The Human Telomeric Nucleosome Displays Distinct Structural and Dynamic Properties 2019-11-10 2020-04-22 Soman, A.,Liew, C.W.,Teo, H.L.,Berezhnoy, N.V.,Olieric, V.,Korolev, N.,Rhodes, D.,Nordenskiold, L. The human telomeric nucleosome displays distinct structural and dynamic properties. Nucleic Acids Res. 2020 48 5383 5396 6LE9 32374876 The Human Telomeric Nucleosome Displays Distinct Structural and Dynamic Properties 2019-11-24 2020-04-22 Soman, A.,Liew, C.W.,Teo, H.L.,Berezhnoy, N.V.,Olieric, V.,Korolev, N.,Rhodes, D.,Nordenskiold, L. The human telomeric nucleosome displays distinct structural and dynamic properties. Nucleic Acids Res. 2020 48 5383 5396 6SH6 32179686 Crystal structure of the human DEAH-helicase DHX15 in complex with the NKRF G-patch bound to ADP 2019-08-05 2020-04-22 Studer, M.K.,Ivanovic, L.,Weber, M.E.,Marti, S.,Jonas, S. Structural basis for DEAH-helicase activation by G-patch proteins. Proc.Natl.Acad.Sci.USA 2020 117 7159 7170 6U6U 32239732 IL36R extracellular domain in complex with BI655130 Fab 2019-08-30 2020-04-22 Larson, E.T.,Brennan, D.L.,Hickey, E.R.,Ganesan, R.,Kroe-Barrett, R.,Farrow, N.A. X-ray crystal structure localizes the mechanism of inhibition of an IL-36R antagonist monoclonal antibody to interaction with Ig1 and Ig2 extra cellular domains. Protein Sci. 2020 29 1679 1686 6XXV 32409444 Crystal Structure of a computationally designed Immunogen S2_1.2 in complex with its elicited antibody C57 2020-01-28 2020-04-22 Sesterhenn, F.,Yang, C.,Bonet, J.,Cramer, J.T.,Wen, X.,Wang, Y.,Chiang, C.I.,Abriata, L.A.,Kucharska, I.,Castoro, G.,Vollers, S.S.,Galloux, M.,Dheilly, E.,Rosset, S.,Corthesy, P.,Georgeon, S.,Villard, M.,Richard, C.A.,Descamps, D.,Delgado, T.,Oricchio, E.,Rameix-Welti, M.A.,Mas, V.,Ervin, S.,Eleouet, J.F.,Riffault, S.,Bates, J.T.,Julien, J.P.,Li, Y.,Jardetzky, T.,Krey, T.,Correia, B.E. De novo protein design enables the precise induction of RSV-neutralizing antibodies. Science 2020 368 0 0 6TVL 32266561 Hen Egg White Lysozyme in complex with a ""half sandwich""-type Ru(II) coordination compound 2020-01-10 2020-04-29 Chiniadis, L.,Bratsos, I.,Bethanis, K.,Karpusas, M.,Giastas, P.,Papakyriakou, A. High-resolution crystal structures of a ""half sandwich""-type Ru(II) coordination compound bound to hen egg-white lysozyme and proteinase K. J.Biol.Inorg.Chem. 2020 25 635 645 6TWZ 32294469 14-3-3 sigma complexed with a phosphorylated 16E6 peptide 2020-01-13 2020-05-06 Gogl, G.,Jane, P.,Caillet-Saguy, C.,Kostmann, C.,Bich, G.,Cousido-Siah, A.,Nyitray, L.,Vincentelli, R.,Wolff, N.,Nomine, Y.,Sluchanko, N.N.,Trave, G. Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure 2020 28 747 0 6VRE 32292554 Structure of ASK1 bound to BIO-1772961 2020-02-07 2020-05-06 Xin, Z.,Himmelbauer, M.K.,Jones, J.H.,Enyedy, I.,Gilfillan, R.,Hesson, T.,King, K.,Marcotte, D.J.,Murugan, P.,Santoro, J.C.,Gonzalez-Lopez de Turiso, F. Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors. Acs Med.Chem.Lett. 2020 11 485 490 6RG0 31557000 Structure of pdxj 2019-04-16 2020-05-13 Rohweder, B.,Lehmann, G.,Eichner, N.,Polen, T.,Rajendran, C.,Ruperti, F.,Linde, M.,Treiber, T.,Jung, O.,Dettmer, K.,Meister, G.,Bott, M.,Gronwald, W.,Sterner, R. Library Selection with a Randomized Repertoire of ( beta alpha )8-Barrel Enzymes Results in Unexpected Induction of Gene Expression. Biochemistry 2019 58 4207 4217 6RI3 31339487 Dodecin from Streptomyces davaonensis 2019-04-23 2020-05-13 Bourdeaux, F.,Ludwig, P.,Paithankar, K.,Sander, B.,Essen, L.O.,Grininger, M.,Mack, M. Comparative biochemical and structural analysis of the flavin-binding dodecins from Streptomyces davaonensis and Streptomyces coelicolor reveals striking differences with regard to multimerization. Microbiology (Reading, Engl.) 2019 165 1095 1106 6TWB 32393891 Crystal Structure of the Catalytic Domain of Coagulation Factor XIa in Complex with Double Bridged Peptide F19 2020-01-13 2020-05-13 Kong, X.D.,Moriya, J.,Carle, V.,Pojer, F.,Abriata, L.A.,Deyle, K.,Heinis, C. De novo development of proteolytically resistant therapeutic peptides for oral administration. Nat Biomed Eng 2020 4 560 571 6YVH 32329775 CWC22-CWC27-EIF4A3 Complex 2020-04-28 2020-05-13 Busetto, V.,Barbosa, I.,Basquin, J.,Marquenet, E.,Hocq, R.,Hennion, M.,Paternina, J.A.,Namane, A.,Conti, E.,Bensaude, O.,Le Hir, H. Structural and functional insights into CWC27/CWC22 heterodimer linking the exon junction complex to spliceosomes. Nucleic Acids Res. 2020 48 5670 5683 6HTF 32385234 Crystal structure of human Btk SH2 domain bound to rF10 repebody 2018-10-04 2020-05-20 Duarte, D.P.,Lamontanara, A.J.,La Sala, G.,Jeong, S.,Sohn, Y.K.,Panjkovich, A.,Georgeon, S.,Kukenshoner, T.,Marcaida, M.J.,Pojer, F.,De Vivo, M.,Svergun, D.,Kim, H.S.,Dal Peraro, M.,Hantschel, O. Btk SH2-kinase interface is critical for allosteric kinase activation and its targeting inhibits B-cell neoplasms. Nat Commun 2020 11 2319 2319 6RTZ 31495713 Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids 2019-05-27 2020-05-20 Kneuttinger, A.C.,Straub, K.,Bittner, P.,Simeth, N.A.,Bruckmann, A.,Busch, F.,Rajendran, C.,Hupfeld, E.,Wysocki, V.H.,Horinek, D.,Konig, B.,Merkl, R.,Sterner, R. Light Regulation of Enzyme Allostery through Photo-responsive Unnatural Amino Acids. Cell Chem Biol 2019 26 1501 0 6RU0 31495713 Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids 2019-05-27 2020-05-20 Kneuttinger, A.C.,Straub, K.,Bittner, P.,Simeth, N.A.,Bruckmann, A.,Busch, F.,Rajendran, C.,Hupfeld, E.,Wysocki, V.H.,Horinek, D.,Konig, B.,Merkl, R.,Sterner, R. Light Regulation of Enzyme Allostery through Photo-responsive Unnatural Amino Acids. Cell Chem Biol 2019 26 1501 0 6RVZ 32732418 Crystal structure of ANGEL2, a 2',3'-cyclic phosphatase, in complex with adenosine-2',3'-vanadate 2019-06-03 2020-05-20 Pinto, P.H.,Kroupova, A.,Schleiffer, A.,Mechtler, K.,Jinek, M.,Weitzer, S.,Martinez, J. ANGEL2 is a member of the CCR4 family of deadenylases with 2',3'-cyclic phosphatase activity. Science 2020 369 524 530 6RW0 32732418 Crystal structure of ANGEL2, a 2',3'-cyclic phosphatase 2019-06-03 2020-05-20 Pinto, P.H.,Kroupova, A.,Schleiffer, A.,Mechtler, K.,Jinek, M.,Weitzer, S.,Martinez, J. ANGEL2 is a member of the CCR4 family of deadenylases with 2',3'-cyclic phosphatase activity. Science 2020 369 524 530 6TWC 32393891 Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Double Bridged Peptide F21 2020-01-13 2020-05-20 Kong, X.D.,Moriya, J.,Carle, V.,Pojer, F.,Abriata, L.A.,Deyle, K.,Heinis, C. De novo development of proteolytically resistant therapeutic peptides for oral administration. Nat Biomed Eng 2020 4 560 571 6YUN 33039147 1.45 Angstrom Resolution Crystal Structure of C-terminal Dimerization Domain of Nucleocapsid Phosphoprotein from SARS-CoV-2 2020-04-27 2020-05-20 Zinzula, L.,Basquin, J.,Bohn, S.,Beck, F.,Klumpe, S.,Pfeifer, G.,Nagy, I.,Bracher, A.,Hartl, F.U.,Baumeister, W. High-resolution structure and biophysical characterization of the nucleocapsid phosphoprotein dimerization domain from the Covid-19 severe acute respiratory syndrome coronavirus 2. Biochem.Biophys.Res.Commun. 2021 538 54 62 6P1Z Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with the C-terminal part of the T4 gp5 beta-helical domain 2019-05-20 2020-05-27 Buth, S.A.,Shneider, M.M.,Leiman, P.G. Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with the C-terminal part of the T4 gp5 beta-helical domain To Be Published 0 0 0 0 6P20 Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with a T4 gp5 beta-helix fragment modified to mimic the phiKZ central spike gp164 2019-05-20 2020-05-27 Buth, S.A.,Shneider, M.M.,Leiman, P.G. Bacteriophage phiKZ gp163.1 PAAR repeat protein in complex with a T4 gp5 beta-helix fragment modified to mimic the phiKZ central spike gp164 To Be Published 0 0 0 0 6T58 32442400 Structure determination of the transactivation domain of p53 in complex with S100A4 using annexin A2 as a crystallization chaperone 2019-10-15 2020-05-27 Ecsedi, P.,Gogl, G.,Hof, H.,Kiss, B.,Harmat, V.,Nyitray, L. Structure Determination of the Transactivation Domain of p53 in Complex with S100A4 Using Annexin A2 as a Crystallization Chaperone. Structure 2020 28 943 0 6TQA 32491174 X-ray structure of Roquin ROQ domain in complex with a UCP3 CDE2 SL RNA motif 2019-12-16 2020-05-27 Binas, O.,Tants, J.N.,Peter, S.A.,Janowski, R.,Davydova, E.,Braun, J.,Niessing, D.,Schwalbe, H.,Weigand, J.E.,Schlundt, A. Structural basis for the recognition of transiently structured AU-rich elements by Roquin. Nucleic Acids Res. 2020 48 7385 7403 6TQB 32491174 X-ray structure of Roquin ROQ domain in complex with a UCP3 CDE1 SL RNA motif 2019-12-16 2020-05-27 Binas, O.,Tants, J.N.,Peter, S.A.,Janowski, R.,Davydova, E.,Braun, J.,Niessing, D.,Schwalbe, H.,Weigand, J.E.,Schlundt, A. Structural basis for the recognition of transiently structured AU-rich elements by Roquin. Nucleic Acids Res. 2020 48 7385 7403 6TX4 32420743 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PYRIDONE 2020-01-13 2020-05-27 Draxler, S.W.,Bauer, M.,Eickmeier, C.,Nadal, S.,Nar, H.,Rangel Rojas, D.,Seeliger, D.,Zeeb, M.,Fiegen, D. Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51. J.Med.Chem. 2020 63 5856 5864 6TX7 32420743 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PIPERIDONE 2020-01-13 2020-05-27 Draxler, S.W.,Bauer, M.,Eickmeier, C.,Nadal, S.,Nar, H.,Rangel Rojas, D.,Seeliger, D.,Zeeb, M.,Fiegen, D. Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51. J.Med.Chem. 2020 63 5856 5864 6TE1 32435381 Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol 2019-11-11 2020-06-03 Romussi, A.,Cappa, A.,Vianello, P.,Brambillasca, S.,Cera, M.R.,Dal Zuffo, R.,Faga, G.,Fattori, R.,Moretti, L.,Trifiro, P.,Villa, M.,Vultaggio, S.,Cecatiello, V.,Pasqualato, S.,Dondio, G.,So, C.W.E.,Minucci, S.,Sartori, L.,Varasi, M.,Mercurio, C. Discovery of Reversible Inhibitors of KDM1A Efficacious in Acute Myeloid Leukemia Models. Acs Med.Chem.Lett. 2020 11 754 759 6XVW 32435397 Catalytic domain of human PARP-1 in complex with the inhibitor MC2050 2020-01-22 2020-06-03 Tomassi, S.,Pfahler, J.,Mautone, N.,Rovere, A.,Esposito, C.,Passeri, D.,Pellicciari, R.,Novellino, E.,Pannek, M.,Steegborn, C.,Paiardini, A.,Mai, A.,Rotili, D. From PARP1 to TNKS2 Inhibition: A Structure-Based Approach. Acs Med.Chem.Lett. 2020 11 862 868 6Y0R 32491191 Chitooligosaccharide oxidase 2020-02-10 2020-06-03 Savino, S.,Jensen, S.,Terwisscha van Scheltinga, A.,Fraaije, M.W. Analysis of the structure and substrate scope of chitooligosaccharide oxidase reveals high affinity for C2-modified glucosamines. Febs Lett. 2020 594 2819 2828 7C3M 32644996 Structure of FERM protein 2020-05-13 2020-06-03 Bu, W.,Levitskaya, Z.,Loh, Z.Y.,Jin, S.,Basu, S.,Ero, R.,Yan, X.,Wang, M.,Ngan, S.F.C.,Sze, S.K.,Tan, S.M.,Gao, Y.G. Structural basis of human full-length kindlin-3 homotrimer in an auto-inhibited state. Plos Biol. 2020 18 0 0 6KQS 32620774 Crystal Structure of GH136 lacto-N-biosidase from Eubacterium ramulus - selenomethionine derivative 2019-08-18 2020-06-10 Pichler, M.J.,Yamada, C.,Shuoker, B.,Alvarez-Silva, C.,Gotoh, A.,Leth, M.L.,Schoof, E.,Katoh, T.,Sakanaka, M.,Katayama, T.,Jin, C.,Karlsson, N.G.,Arumugam, M.,Fushinobu, S.,Abou Hachem, M. Butyrate producing colonic Clostridiales metabolise human milk oligosaccharides and cross feed on mucin via conserved pathways. Nat Commun 2020 11 3285 3285 6Z2G 32542665 Crystal structure of human NLRP9 PYD 2020-05-15 2020-06-10 Marleaux, M.,Anand, K.,Latz, E.,Geyer, M. Crystal structure of the human NLRP9 pyrin domain suggests a distinct mode of inflammasome assembly. Febs Lett. 2020 594 2383 2395 6KK5 32501637 Crystal structure of Zika NS2B-NS3 protease with compound 15 2019-07-23 2020-06-17 Braun, N.J.,Quek, J.P.,Huber, S.,Kouretova, J.,Rogge, D.,Lang-Henkel, H.,Cheong, E.Z.K.,Chew, B.L.A.,Heine, A.,Luo, D.,Steinmetzer, T. Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem 2020 15 1439 1452 6KPQ 32501637 Crystal structure of Zika NS2B-NS3 protease with compound 8 2019-08-15 2020-06-17 Braun, N.J.,Quek, J.P.,Huber, S.,Kouretova, J.,Rogge, D.,Lang-Henkel, H.,Cheong, E.Z.K.,Chew, B.L.A.,Heine, A.,Luo, D.,Steinmetzer, T. Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem 2020 15 1439 1452 6YUL 32883634 CK2 alpha bound to Macrocycle 2020-04-27 2020-07-01 Kramer, A.,Kurz, C.G.,Berger, B.T.,Celik, I.E.,Tjaden, A.,Greco, F.A.,Knapp, S.,Hanke, T. Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem. 2020 208 112770 112770 6YUM 32883634 CK2 alpha bound to unclosed Macrocycle 2020-04-27 2020-07-01 Kramer, A.,Kurz, C.G.,Berger, B.T.,Celik, I.E.,Tjaden, A.,Greco, F.A.,Knapp, S.,Hanke, T. Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem. 2020 208 112770 112770 6ZCO 33039147 Crystal Structure of C-terminal Dimerization Domain of Nucleocapsid Phosphoprotein from SARS-CoV-2, crystal form II 2020-06-11 2020-07-01 Zinzula, L.,Basquin, J.,Bohn, S.,Beck, F.,Klumpe, S.,Pfeifer, G.,Nagy, I.,Bracher, A.,Hartl, F.U.,Baumeister, W. High-resolution structure and biophysical characterization of the nucleocapsid phosphoprotein dimerization domain from the Covid-19 severe acute respiratory syndrome coronavirus 2. Biochem.Biophys.Res.Commun. 2021 538 54 62 6RR9 35037067 DNA/RNA binding protein 2019-05-17 2020-07-08 Metzner, F.J.,Huber, E.,Hopfner, K.P.,Lammens, K. Structural and biochemical characterization of human Schlafen 5. Nucleic Acids Res. 2022 0 0 0 6SES 32591477 Tubulin-B2 complex 2019-07-30 2020-07-08 Guo, B.,Rodriguez-Gabin, A.,Prota, A.E.,Muhlethaler, T.,Zhang, N.,Ye, K.,Steinmetz, M.O.,Horwitz, S.B.,Smith 3rd, A.B.,McDaid, H.M. Structural Refinement of the Tubulin Ligand (+)-Discodermolide to Attenuate Chemotherapy-Mediated Senescence. Mol.Pharmacol. 2020 98 156 167 6TGU 32589844 Crystal structure of human protein kinase CK2alpha'(CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor Cl-OH-3 2019-11-18 2020-07-08 Lindenblatt, D.,Nickelsen, A.,Applegate, V.M.,Jose, J.,Niefind, K. Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2. J.Med.Chem. 2020 63 7766 7772 6XUZ 32421895 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 2020-01-21 2020-07-08 Platzer, G.,Mayer, M.,Beier, A.,Bruschweiler, S.,Fuchs, J.E.,Engelhardt, H.,Geist, L.,Bader, G.,Schorghuber, J.,Lichtenecker, R.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B.,Konrat, R. PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew.Chem.Int.Ed.Engl. 2020 59 14861 14868 6XV3 32421895 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 2020-01-21 2020-07-08 Platzer, G.,Mayer, M.,Beier, A.,Bruschweiler, S.,Fuchs, J.E.,Engelhardt, H.,Geist, L.,Bader, G.,Schorghuber, J.,Lichtenecker, R.,Wolkerstorfer, B.,Kessler, D.,McConnell, D.B.,Konrat, R. PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew.Chem.Int.Ed.Engl. 2020 59 14861 14868 6Y5Z 32723915 Structure of apo Human Polyomavirus 12 VP1 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y60 32723915 Structure of Human Polyomavirus 12 VP1 in complex with 3'-Sialyllactosamine 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y61 32723915 Structure of apo Sheep Polyomavirus VP1 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y63 32723915 Structure of Sheep Polyomavirus VP1 in complex with 3'-Sialyllactosamine 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y64 32723915 Structure of Sheep Polyomavirus VP1 in complex with 6'-Sialyllactosamine 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y65 32723915 Structure of apo Goose Hemorrhagic Polyomavirus VP1 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y66 32723915 Structure of Goose Hemorrhagic Polyomavirus VP1 in complex with 2-O-Methyl-5-N-acetyl-alpha-D-neuraminic acid 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y6A 32723915 Structure of Finch Polyomavirus VP1 in complex with 2-O-Methyl-5-N-acetyl-alpha-D-neuraminic acid 2020-02-26 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6Y9I 32723915 Structure of apo Chimpanzee Polyomavirus VP1 2020-03-09 2020-07-08 Stroh, L.J.,Rustmeier, N.H.,Blaum, B.S.,Botsch, J.,Rossler, P.,Wedekink, F.,Lipkin, W.I.,Mishra, N.,Stehle, T. Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family. Mbio 2020 11 0 0 6ZFF 32875643 Pyrococcus furiosus Rad50 coiled coils in rod configuration 2020-06-17 2020-07-08 Soh, Y.M.,Basquin, J.,Gruber, S. A rod conformation of the Pyrococcus furiosus Rad50 coiled coil. Proteins 2021 89 251 255 6S4J 32719315 Crystal structure of zinc free A14E, B25H, B29K(N(eps)-[2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]), desB27, desB30 human insulin 2019-06-28 2020-07-15 Hubalek, F.,Refsgaard, H.H.F.,Gram-Nielsen, S.,Madsen, P.,Nishimura, E.,Munzel, M.,Brand, C.L.,Stidsen, C.E.,Claussen, C.H.,Wulff, E.M.,Pridal, L.,Ribel, U.,Kildegaard, J.,Porsgaard, T.,Johansson, E.,Steensgaard, D.B.,Hovgaard, L.,Glendorf, T.,Hansen, B.F.,Jensen, M.K.,Nielsen, P.K.,Ludvigsen, S.,Rugh, S.,Garibay, P.W.,Moore, M.C.,Cherrington, A.D.,Kjeldsen, T. Molecular engineering of safe and efficacious oral basal insulin. Nat Commun 2020 11 3746 3746 6T6H 32601484 Apo structure of the Bottromycin epimerase BotH 2019-10-18 2020-07-15 Sikandar, A.,Franz, L.,Adam, S.,Santos-Aberturas, J.,Horbal, L.,Luzhetskyy, A.,Truman, A.W.,Kalinina, O.V.,Koehnke, J. The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes. Nat.Chem.Biol. 2020 16 1013 1018 6T70 32601484 Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2 derivative 2019-10-20 2020-07-15 Sikandar, A.,Franz, L.,Adam, S.,Santos-Aberturas, J.,Horbal, L.,Luzhetskyy, A.,Truman, A.W.,Kalinina, O.V.,Koehnke, J. The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes. Nat.Chem.Biol. 2020 16 1013 1018 6YKE Crystal structure of YTHDC1 with compound DHU_DC1_038 2020-04-06 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YKI Crystal structure of YTHDC1 with compound DHU_DC1_092 2020-04-06 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YKJ Crystal structure of YTHDC1 with compound DHU_DC1_125 2020-04-06 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YKZ Crystal structure of YTHDC1 with compound DHU_DC1_234 2020-04-06 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YL0 Crystal structure of YTHDC1 with compound T_96 2020-04-06 2020-07-15 Bedi, R.K.,Huang, D.,Wiedmer, L.,Caflisch, A. Crystal structure of YTHDC1 with compound T_96 To Be Published 0 0 0 0 6YNI Crystal structure of YTHDC1 with compound DHU_DC1_036 2020-04-13 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YNJ Crystal structure of YTHDC1 with compound DHU_DC1_046 2020-04-13 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YNK Crystal structure of YTHDC1 with compound DHU_DC1_068 2020-04-13 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YNL Crystal structure of YTHDC1 with compound DHU_DC1_078 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YNM Crystal structure of YTHDC1 with compound DHU_DC1_096 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YNN 33472367 Crystal structure of YTHDC1 with compound DHU_DC1_135 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6YNO 33472367 Crystal structure of YTHDC1 with compound DHU_DC1_139 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6YNP Crystal structure of YTHDC1 with compound T96C1 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YOQ Crystal structure of YTHDC1 with compound VVR_DC1_002 2020-04-14 2020-07-15 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6YTA 32787076 CLK1 bound with imidazopyridazine (Cpd 1) 2020-04-24 2020-07-15 Schroder, M.,Bullock, A.N.,Fedorov, O.,Bracher, F.,Chaikuad, A.,Knapp, S. DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem. 2020 63 10224 10234 6YTG 32787076 CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) 2020-04-24 2020-07-15 Schroder, M.,Bullock, A.N.,Fedorov, O.,Bracher, F.,Chaikuad, A.,Knapp, S. DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem. 2020 63 10224 10234 6YTI 32787076 CLK1 bound with ETH1610 (Cpd 17) 2020-04-24 2020-07-15 Schroder, M.,Bullock, A.N.,Fedorov, O.,Bracher, F.,Chaikuad, A.,Knapp, S. DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem. 2020 63 10224 10234 6SN1 32647223 Crystal structure of the human INTS13-INTS14 complex 2019-08-23 2020-07-22 Sabath, K.,Staubli, M.L.,Marti, S.,Leitner, A.,Moes, M.,Jonas, S. INTS10-INTS13-INTS14 form a functional module of Integrator that binds nucleic acids and the cleavage module. Nat Commun 2020 11 3422 3422 6T6E 32727879 Crystal Structure of the C-terminal domain of the HIV-1 Integrase (PNL4-3) 2019-10-18 2020-07-22 Kanja, M.,Cappy, P.,Levy, N.,Oladosu, O.,Schmidt, S.,Rossolillo, P.,Winter, F.,Gasser, R.,Moog, C.,Ruff, M.,Negroni, M.,Lener, D. NKNK: a New Essential Motif in the C-Terminal Domain of HIV-1 Group M Integrases. J.Virol. 2020 94 0 0 6T6I 32727879 Crystal Structure of the C-terminal domain of the HIV-1 Integrase (subtype A2) 2019-10-18 2020-07-22 Kanja, M.,Cappy, P.,Levy, N.,Oladosu, O.,Schmidt, S.,Rossolillo, P.,Winter, F.,Gasser, R.,Moog, C.,Ruff, M.,Negroni, M.,Lener, D. NKNK: a New Essential Motif in the C-Terminal Domain of HIV-1 Group M Integrases. J.Virol. 2020 94 0 0 6T6J 32727879 Crystal Structure of the C-terminal domain of the HIV-1 Integrase (subtype A2, mutant N254K, K340Q) 2019-10-18 2020-07-22 Kanja, M.,Cappy, P.,Levy, N.,Oladosu, O.,Schmidt, S.,Rossolillo, P.,Winter, F.,Gasser, R.,Moog, C.,Ruff, M.,Negroni, M.,Lener, D. NKNK: a New Essential Motif in the C-Terminal Domain of HIV-1 Group M Integrases. J.Virol. 2020 94 0 0 6TLC 32807795 Unphosphorylated human STAT3 in complex with MS3-6 monobody 2019-12-02 2020-07-22 La Sala, G.,Michiels, C.,Kukenshoner, T.,Brandstoetter, T.,Maurer, B.,Koide, A.,Lau, K.,Pojer, F.,Koide, S.,Sexl, V.,Dumoutier, L.,Hantschel, O. Selective inhibition of STAT3 signaling using monobodies targeting the coiled-coil and N-terminal domains. Nat Commun 2020 11 4115 4115 6TSG 32356658 Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC 2019-12-20 2020-07-22 Gellrich, L.,Heitel, P.,Heering, J.,Kilu, W.,Pollinger, J.,Goebel, T.,Kahnt, A.,Arifi, S.,Pogoda, W.,Paulke, A.,Steinhilber, D.,Proschak, E.,Wurglics, M.,Schubert-Zsilavecz, M.,Chaikuad, A.,Knapp, S.,Bischoff, I.,Furst, R.,Merk, D. l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPAR gamma. J.Med.Chem. 2020 63 6727 6740 6Y6D 32657585 Tubulin-7-Aminonoscapine complex 2020-02-26 2020-07-22 Oliva, M.A.,Prota, A.E.,Rodriguez-Salarichs, J.,Bennani, Y.L.,Jimenez-Barbero, J.,Bargsten, K.,Canales, A.,Steinmetz, M.O.,Diaz, J.F. Structural Basis of Noscapine Activation for Tubulin Binding. J.Med.Chem. 2020 63 8495 8501 6YMU 32633500 Imidazole Glycerol Phosphate Synthase 2020-04-09 2020-07-22 Kneuttinger, A.C.,Rajendran, C.,Simeth, N.A.,Bruckmann, A.,Konig, B.,Sterner, R. Significance of the Protein Interface Configuration for Allostery in Imidazole Glycerol Phosphate Synthase. Biochemistry 2020 59 2729 2742 6SXX Crystal structure of the bromodomain of human CREBBP in complex with ACA007 2019-09-26 2020-07-29 Xiang, W.,Bedi, R.K.,Sledz, P.,Caflisch, A. Crystal structure of the bromodomain of human CREBBP in complex with ACA007 To Be Published 0 0 0 0 6TBL 32632277 Crystal structure of MMS19(CTD)-CIAO1-CIAO2B CIA targeting complex 2019-11-01 2020-07-29 Kassube, S.A.,Thoma, N.H. Structural insights into Fe-S protein biogenesis by the CIA targeting complex. Nat.Struct.Mol.Biol. 2020 27 735 742 6TBN 32632277 Crystal structure of CIAO1-CIAO2B CIA core complex 2019-11-01 2020-07-29 Kassube, S.A.,Thoma, N.H. Structural insights into Fe-S protein biogenesis by the CIA targeting complex. Nat.Struct.Mol.Biol. 2020 27 735 742 6TC0 32632277 Crystal structure of MMS19-CIAO1-CIAO2B CIA targeting complex 2019-11-04 2020-07-29 Kassube, S.A.,Thoma, N.H. Structural insights into Fe-S protein biogenesis by the CIA targeting complex. Nat.Struct.Mol.Biol. 2020 27 735 742 6Y1G 32640156 Photoconverted HcRed in its optoacoustic state 2020-02-12 2020-07-29 Fuenzalida Werner, J.P.,Huang, Y.,Mishra, K.,Janowski, R.,Vetschera, P.,Heichler, C.,Chmyrov, A.,Neufert, C.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Challenging a Preconception: Optoacoustic Spectrum Differs from the Optical Absorption Spectrum of Proteins and Dyes for Molecular Imaging. Anal.Chem. 2020 92 10717 10724 6Z4C 32316259 The structure of the N-terminal domain of RssB from E. coli 2020-05-25 2020-07-29 Micevski, D.,Zeth, K.,Mulhern, T.D.,Schuenemann, V.J.,Zammit, J.E.,Truscott, K.N.,Dougan, D.A. Insight into the RssB-Mediated Recognition and Delivery of sigma s to the AAA+ Protease, ClpXP. Biomolecules 2020 10 0 0 6Z4E 32316259 The structure of the C-terminal domain of RssB from E. coli 2020-05-25 2020-07-29 Micevski, D.,Zeth, K.,Mulhern, T.D.,Schuenemann, V.J.,Zammit, J.E.,Truscott, K.N.,Dougan, D.A. Insight into the RssB-Mediated Recognition and Delivery of sigma s to the AAA+ Protease, ClpXP. Biomolecules 2020 10 0 0 6Z83 33484635 CK2 alpha bound to chemical probe SGC-CK2-1 2020-06-02 2020-07-29 Wells, C.I.,Drewry, D.H.,Pickett, J.E.,Tjaden, A.,Kramer, A.,Muller, S.,Gyenis, L.,Menyhart, D.,Litchfield, D.W.,Knapp, S.,Axtman, A.D. Development of a potent and selective chemical probe for the pleiotropic kinase CK2. Cell Chem Biol 2021 28 546 0 6Z84 33484635 CK2 alpha bound to chemical probe SGC-CK2-1 derivative 2020-06-02 2020-07-29 Wells, C.I.,Drewry, D.H.,Pickett, J.E.,Tjaden, A.,Kramer, A.,Muller, S.,Gyenis, L.,Menyhart, D.,Litchfield, D.W.,Knapp, S.,Axtman, A.D. Development of a potent and selective chemical probe for the pleiotropic kinase CK2. Cell Chem Biol 2021 28 546 0 6ZCM 33472367 Crystal structure of YTHDC1 with compound DHU_DC1_180 2020-06-11 2020-07-29 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZCN 33472367 Crystal structure of YTHDC1 with m6A 2020-06-11 2020-07-29 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZD9 33472367 Crystal structure of YTHDC1 apo purified using GST tag 2020-06-14 2020-07-29 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6YXS Crystal structure of the apo form of choline kinase from Plasmodium falciparum 2020-05-03 2020-08-05 Torretta, A.,Lopez-Cara, L.C.,Parisini, E. Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum Crystals 2020 0 0 0 6YXT Crystal structure of the ADP-bound form of choline kinase from Plasmodium falciparum 2020-05-03 2020-08-05 Torretta, A.,Lopez-Cara, L.C.,Parisini, E. Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum Crystals 2020 0 0 0 6ZMJ 33846315 Crystal structure of human GFAT-1 R203H 2020-07-02 2020-08-05 Ruegenberg, S.,Mayr, F.A.M.C.,Atanassov, I.,Baumann, U.,Denzel, M.S. Protein kinase A controls the hexosamine pathway by tuning the feedback inhibition of GFAT-1. Nat Commun 2021 12 2176 2176 6LD1 32796069 Zika NS5 polymerase domain 2019-11-20 2020-08-12 Gharbi-Ayachi, A.,Santhanakrishnan, S.,Wong, Y.H.,Chan, K.W.K.,Tan, S.T.,Bates, R.W.,Vasudevan, S.G.,El Sahili, A.,Lescar, J. Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase. J.Virol. 2020 94 0 0 6SYF 32929246 Human Ubc9 with covalent isopeptide ligand 2019-09-27 2020-08-12 Hofmann, R.,Akimoto, G.,Wucherpfennig, T.G.,Zeymer, C.,Bode, J.W. Lysine acylation using conjugating enzymes for site-specific modification and ubiquitination of recombinant proteins. Nat.Chem. 2020 12 1008 1015 6O02 Monobody (MC3) bound to tyrosine kinase binding domain of E3 ubiquitin ligase CBL 2019-02-15 2020-08-19 Kukenshoner, T.,Pojer, F.,Hantschel, O. Monobody (MC3) bound to tyrosine kinase binding domain of E3 ubiquitin ligase CBL To Be Published 0 0 0 0 6O03 Monobody (MC17) bound to tyrosine kinase binding domain of E3 ubiquitin ligase CBL 2019-02-15 2020-08-19 Kukenshoner, T.,Pojer, F.,Hantschel, O. Monobody (MC17) bound to tyrosine kinase binding domain of E3 ligase CBL To Be Published 0 0 0 0 6ZIZ 32779487 CRYSTAL STRUCTURE OF NRAS Q61R IN COMPLEX WITH GTP AND COMPOUND 18 2020-06-26 2020-08-19 Kessler, D.,Bergner, A.,Bottcher, J.,Fischer, G.,Dobel, S.,Hinkel, M.,Mullauer, B.,Weiss-Puxbaum, A.,McConnell, D.B. Drugging all RAS isoforms with one pocket. Future Med Chem 2020 12 1911 1923 6ZJ0 32779487 CRYSTAL STRUCTURE OF HRAS-G12D IN COMPLEX WITH GCP AND COMPOUND 18 2020-06-26 2020-08-19 Kessler, D.,Bergner, A.,Bottcher, J.,Fischer, G.,Dobel, S.,Hinkel, M.,Mullauer, B.,Weiss-Puxbaum, A.,McConnell, D.B. Drugging all RAS isoforms with one pocket. Future Med Chem 2020 12 1911 1923 6M4U 32747768 Crystal structure of FKBP-FRB T2098L mutant in complex with rapamycin 2020-03-09 2020-08-26 Wu, H.D.,Kikuchi, M.,Dagliyan, O.,Aragaki, A.K.,Nakamura, H.,Dokholyan, N.V.,Umehara, T.,Inoue, T. Rational design and implementation of a chemically inducible heterotrimerization system. Nat.Methods 2020 17 928 936 6S97 34127663 Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT) 2019-07-11 2020-08-26 Schenkmayerova, A.,Pinto, G.P.,Toul, M.,Marek, M.,Hernychova, L.,Planas-Iglesias, J.,Daniel Liskova, V.,Pluskal, D.,Vasina, M.,Emond, S.,Dorr, M.,Chaloupkova, R.,Bednar, D.,Prokop, Z.,Hollfelder, F.,Bornscheuer, U.T.,Damborsky, J. Engineering the protein dynamics of an ancestral luciferase. Nat Commun 2021 12 3616 3616 6TGD 32728062 Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 2019-11-15 2020-08-26 Spyrakis, F.,Santucci, M.,Maso, L.,Cross, S.,Gianquinto, E.,Sannio, F.,Verdirosa, F.,De Luca, F.,Docquier, J.D.,Cendron, L.,Tondi, D.,Venturelli, A.,Cruciani, G.,Costi, M.P. Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases. Sci Rep 2020 10 12763 12763 7JNT 32805407 CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A POTENT AND SELECTIVE DUAL ROCK INHIBITOR 2020-08-05 2020-09-02 Hu, Z.,Wang, C.,Sitkoff, D.,Cheadle, N.L.,Xu, S.,Muckelbauer, J.K.,Adam, L.P.,Wexler, R.R.,Quan, M.L. Identification of 5H-chromeno[3,4-c]pyridine and 6H-isochromeno[3,4-c]pyridine derivatives as potent and selective dual ROCK inhibitors. Bioorg.Med.Chem.Lett. 2020 30 127474 127474 6SLM 33115863 Crystal structure of full-length HPV31 E6 oncoprotein in complex with LXXLL peptide of ubiquitin ligase E6AP 2019-08-20 2020-09-09 Conrady, M.C.,Suarez, I.,Gogl, G.,Frecot, D.I.,Bonhoure, A.,Kostmann, C.,Cousido-Siah, A.,Mitschler, A.,Lim, J.,Masson, M.,Iftner, T.,Stubenrauch, F.,Trave, G.,Simon, C. Structure of High-Risk Papillomavirus 31 E6 Oncogenic Protein and Characterization of E6/E6AP/p53 Complex Formation. J.Virol. 2020 95 0 0 6YCA 32860271 Crystal structure of Eis1 from Mycobacterium abscessus 2020-03-18 2020-09-09 Ung, K.L.,Kremer, L.,Blaise, M. Structural analysis of the N-acetyltransferase Eis1 from Mycobacterium abscessus reveals the molecular determinants of its incapacity to modify aminoglycosides. Proteins 2021 89 94 106 6Y01 32880594 The structure of the molybdenum cofactor binding protein from the phototrophic bacterium Rippkaea orientalis 2020-02-05 2020-09-16 Krausze, J.,Hercher, T.W.,Archna, A.,Kruse, T. The structure of the Moco carrier protein from Rippkaea orientalis. Acta Crystallogr.,Sect.F 2020 76 453 463 6YPZ 32840360 Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis 2020-04-16 2020-09-16 Xiao, X.,Elsayed, S.S.,Wu, C.,van der Heul, H.U.,Metsa-Ketela, M.,Du, C.,Prota, A.E.,Chen, C.C.,Liu, W.,Guo, R.T.,Abrahams, J.P.,van Wezel, G.P. Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol. 2020 15 2529 2538 6YQ0 32840360 Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis 2020-04-16 2020-09-16 Xiao, X.,Elsayed, S.S.,Wu, C.,van der Heul, H.U.,Metsa-Ketela, M.,Du, C.,Prota, A.E.,Chen, C.C.,Liu, W.,Guo, R.T.,Abrahams, J.P.,van Wezel, G.P. Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol. 2020 15 2529 2538 6YQ6 32840360 Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis 2020-04-16 2020-09-16 Xiao, X.,Elsayed, S.S.,Wu, C.,van der Heul, H.U.,Metsa-Ketela, M.,Du, C.,Prota, A.E.,Chen, C.C.,Liu, W.,Guo, R.T.,Abrahams, J.P.,van Wezel, G.P. Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol. 2020 15 2529 2538 6XD1 32907977 Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-640 2020-06-09 2020-09-23 Arora, R.,Liew, C.W.,Soh, T.S.,Otoo, D.A.,Seh, C.C.,Yue, K.,Nilar, S.,Wang, G.,Yokokawa, F.,Noble, C.G.,Chen, Y.L.,Shi, P.Y.,Lescar, J.,Smith, T.M.,Benson, T.E.,Lim, S.P. Two RNA Tunnel Inhibitors Bind in Highly Conserved Sites in Dengue Virus NS5 Polymerase: Structural and Functional Studies. J.Virol. 2020 94 0 0 6YLL 32927028 Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors 2020-04-07 2020-09-23 Gradler, U.,Busch, M.,Leuthner, B.,Raba, M.,Burgdorf, L.,Lehmann, M.,Linde, N.,Esdar, C. Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett. 2020 30 127551 127551 6Z1D 32979320 Crystal structure of the AAA domain of Rubisco Activase from Nostoc sp. (strain PCC 7120), Gadolinium complex 2020-05-13 2020-09-23 Flecken, M.,Wang, H.,Popilka, L.,Hartl, F.U.,Bracher, A.,Hayer-Hartl, M. Dual Functions of a Rubisco Activase in Metabolic Repair and Recruitment to Carboxysomes. Cell 2020 183 457 0 6Z1E 32979320 Crystal structure of the AAA domain of Rubisco Activase from Nostoc sp. (strain PCC 7120) 2020-05-13 2020-09-23 Flecken, M.,Wang, H.,Popilka, L.,Hartl, F.U.,Bracher, A.,Hayer-Hartl, M. Dual Functions of a Rubisco Activase in Metabolic Repair and Recruitment to Carboxysomes. Cell 2020 183 457 0 6SQC 34163874 Crystal structure of complex between nuclear coactivator binding domain of CBP and [1040-1086]ACTR containing alpha-methylated Leu1055 and Leu1076 2019-09-03 2020-09-30 Bauer, V.,Schmidtgall, B.,Gogl, G.,Dolenc, J.,Osz, J.,Nomine, Y.,Kostmann, C.,Cousido-Siah, A.,Mitschler, A.,Rochel, N.,Trave, G.,Kieffer, B.,Torbeev, V. Conformational editing of intrinsically disordered protein by alpha-methylation. Chem Sci 2020 12 1080 1089 6SQE Crystal structure of CREBBP bromodomain complexed with KD341 2019-09-03 2020-09-30 Bedi, R.K.,Kirillova, M.,Nevado, C.,Caflisch, A. Crystal structure of CREBBP bromodomain complexed with KD341 To Be Published 0 0 0 0 6SQF Crystal structure of CREBBP bromodomain complexed with LB32A 2019-09-03 2020-09-30 Bedi, R.K.,Laul, E.,Nevado, C.,Caflisch, A. Crystal structure of CREBBP bromodomain complexed with LB32A To Be Published 0 0 0 0 6SQM Crystal structure of CREBBP bromodomain complexed with LA36 2019-09-04 2020-09-30 Bedi, R.K.,Laul, E.,Nevado, C.,Caflisch, A. Crystal structure of CREBBP bromodomain complexed with LA36 To Be Published 0 0 0 0 7ADY 32915491 CO-removed state of the active site of vanadium nitrogenase VFe protein 2020-09-16 2020-09-30 Rohde, M.,Grunau, K.,Einsle, O. CO Binding to the FeV Cofactor of CO-Reducing Vanadium Nitrogenase at Atomic Resolution. Angew.Chem.Int.Ed.Engl. 2020 59 23626 23630 6L4V Turning an asparaginyl endopeptidase into a peptide ligase 2019-10-21 2020-10-07 Hemu, X.,El Sahili, A.,Hu, S.,Zhang, X.,Serra, A.,Goh, B.C.,Darwis, D.A.,Chen, M.W.,Sze, S.K.,Liu, C.F.,Lescar, J.,Tam, J.P. Turning an Asparaginyl Endopeptidase into a Peptide Ligase Acs Catalysis 2020 10 8825 8834 6L4W Turning an asparaginyl endopeptidase into a peptide ligase 2019-10-21 2020-10-07 Hemu, X.,El Sahili, A.,Hu, S.,Zhang, X.,Serra, A.,Goh, B.C.,Darwis, D.A.,Chen, M.W.,Sze, S.K.,Liu, C.F.,Lescar, J.,Tam, J.P. Turning an Asparaginyl Endopeptidase into a Peptide Ligase Acs Catalysis 2020 10 8825 8834 6LA8 32958761 349 bp di-nucleosome harboring cohesive DNA termini assembled with linker histone H1.0 2019-11-12 2020-10-07 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Davey, C.A. Near-atomic resolution structures of interdigitated nucleosome fibres. Nat Commun 2020 11 4747 4747 6LA9 32958761 349 bp di-nucleosome harboring cohesive DNA termini assembled with linker histone H1.0 (high cryoprotectant) 2019-11-12 2020-10-07 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Davey, C.A. Near-atomic resolution structures of interdigitated nucleosome fibres. Nat Commun 2020 11 4747 4747 6LKO Turning an asparaginyl endopeptidase into a peptide ligase 2019-12-19 2020-10-07 Hemu, X.,El Sahili, A.,Hu, S.,Zhang, X.,Serra, A.,Goh, B.C.,Darwis, D.A.,Chen, M.W.,Sze, S.K.,Liu, C.F.,Lescar, J.,Tam, J.P. Turning an Asparaginyl Endopeptidase into a Peptide Ligase Acs Catalysis 2020 10 8825 8834 6M3V 32958761 355 bp di-nucleosome harboring cohesive DNA termini 2020-03-04 2020-10-07 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Davey, C.A. Near-atomic resolution structures of interdigitated nucleosome fibres. Nat Commun 2020 11 4747 4747 6M44 32958761 355 bp di-nucleosome harboring cohesive DNA termini (high cryoprotectant) 2020-03-05 2020-10-07 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Davey, C.A. Near-atomic resolution structures of interdigitated nucleosome fibres. Nat Commun 2020 11 4747 4747 6YWC 33398169 De novo designed protein 4E1H_95 in complex with 101F antibody 2020-04-29 2020-10-07 Yang, C.,Sesterhenn, F.,Bonet, J.,van Aalen, E.A.,Scheller, L.,Abriata, L.A.,Cramer, J.T.,Wen, X.,Rosset, S.,Georgeon, S.,Jardetzky, T.,Krey, T.,Fussenegger, M.,Merkx, M.,Correia, B.E. Bottom-up de novo design of functional proteins with complex structural features. Nat.Chem.Biol. 2021 17 492 500 6YWD 33398169 De novo designed protein 4H_01 in complex with Mota antibody 2020-04-29 2020-10-07 Yang, C.,Sesterhenn, F.,Bonet, J.,van Aalen, E.A.,Scheller, L.,Abriata, L.A.,Cramer, J.T.,Wen, X.,Rosset, S.,Georgeon, S.,Jardetzky, T.,Krey, T.,Fussenegger, M.,Merkx, M.,Correia, B.E. Bottom-up de novo design of functional proteins with complex structural features. Nat.Chem.Biol. 2021 17 492 500 6TGI 32728062 Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 2019-11-15 2020-10-14 Spyrakis, F.,Santucci, M.,Maso, L.,Cross, S.,Gianquinto, E.,Sannio, F.,Verdirosa, F.,De Luca, F.,Docquier, J.D.,Cendron, L.,Tondi, D.,Venturelli, A.,Cruciani, G.,Costi, M.P. Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases. Sci Rep 2020 10 12763 12763 6ZYK 32965102 Non-heme monooxygenase, ThoJ-Ni complex 2020-08-02 2020-10-14 Sikandar, A.,Lopatniuk, M.,Luzhetskyy, A.,Koehnke, J. Non-Heme Monooxygenase ThoJ Catalyzes Thioholgamide beta-Hydroxylation. Acs Chem.Biol. 2020 15 2815 2819 7CN7 32987925 T4 phage spackle protein gp61.3 complex with lysozyme domain of gp5 tail lysozyme 2020-07-30 2020-10-14 Kanamaru, S.,Uchida, K.,Nemoto, M.,Fraser, A.,Arisaka, F.,Leiman, P.G. Structure and Function of the T4 Spackle Protein Gp61.3. Viruses 2020 12 0 0 6RSX Regulatory Subunit of cAMP-dependant Protein Kinase A from Euglena gracilis at 1.6 A resolution 2019-05-22 2020-10-28 Volpato Santos, Y.,Ober, V.,Basquin, J.,Boshart, M. Regulatory Subunit of Protein Kinase A (cAMP-dependent) from Euglena gracilis at 1.6 A resolution To Be Published 0 0 0 0 6ZOT 33073985 Crystal structure of YTHDF3 YTH domain in complex with m6A RNA 2020-07-07 2020-10-28 Li, Y.,Bedi, R.K.,Moroz-Omori, E.V.,Caflisch, A. Structural and Dynamic Insights into Redundant Function of YTHDF Proteins. J.Chem.Inf.Model. 2020 60 5932 5935 7A2B X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q207D 2020-08-17 2020-10-28 Hermann, J.,Bischoff, D.,Grob, P.,Janowski, R.,Hekmat, D.,Niessing, D.,Zacharias, M.,Weuster-Botz, D. Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts Crystals 2021 11 0 0 7ACD 34237194 Crystal structure of the human METTL3-METTL14 complex with compound T30 (UZH1a) 2020-09-10 2020-10-28 Moroz-Omori, E.V.,Huang, D.,Kumar Bedi, R.,Cheriyamkunnel, S.J.,Bochenkova, E.,Dolbois, A.,Rzeczkowski, M.D.,Li, Y.,Wiedmer, L.,Caflisch, A. METTL3 Inhibitors for Epitranscriptomic Modulation of Cellular Processes. Chemmedchem 2021 16 3035 3043 6YU9 33080205 CO-dehydrogenase homodimer from Clostridium autoethanogenum at 1.90-A resolution 2020-04-26 2020-11-04 Lemaire, O.N.,Wagner, T. Gas channel rerouting in a primordial enzyme: Structural insights of the carbon-monoxide dehydrogenase/acetyl-CoA synthase complex from the acetogen Clostridium autoethanogenum. Biochim Biophys Acta Bioenerg 2020 1862 148330 148330 6YUA 33080205 CO-dehydrogenase coupled to the N-terminal domain of the Acetyl-CoA synthase from Clostridium autoethanogenum isolated after tryptic digestion. 2020-04-26 2020-11-04 Lemaire, O.N.,Wagner, T. Gas channel rerouting in a primordial enzyme: Structural insights of the carbon-monoxide dehydrogenase/acetyl-CoA synthase complex from the acetogen Clostridium autoethanogenum. Biochim Biophys Acta Bioenerg 2020 1862 148330 148330 7A20 33078454 Azobenzene-Based Inhibitors for Tryptophan Synthase 2020-08-14 2020-11-04 Simeth, N.A.,Kinateder, T.,Rajendran, C.,Nazet, J.,Merkl, R.,Sterner, R.,Konig, B.,Kneuttinger, A.C. Towards Photochromic Azobenzene-Based Inhibitors for Tryptophan Synthase. Chemistry 2021 27 2439 2451 6ZDZ Tetragonal crystal structure of the bulky-bulky ketone specific alcohol dehydrogenase from Comamonas testosteroni 2020-06-15 2020-11-11 Bakonyi, D.,Toelzer, C.,Stricker, M.,Hummel, W.,Niefind, K.,Groger, H. Expanding the Application Range of Microbial Oxidoreductases by an Alcohol Dehydrogenase from Comamonas testosteroni with a Broad Substrate Spectrum and pH Profile Catalysts 2020 0 0 0 6RLH The structure of 3fPizza6-SH obtained via vapour diffusion 2019-05-02 2020-11-18 Noguchi, H.,Voet, A.R.D. Self-assembled Pizza proteins To Be Published 0 0 0 0 7AGM 33158165 Crystal structure of the N-acetylmuramyl-L-alanine amidase, Ami1, from Mycobacterium smegmatis 2020-09-23 2020-11-18 Kussau, T.,Van Wyk, N.,Johansen, M.D.,Alsarraf, H.M.A.B.,Neyret, A.,Hamela, C.,Sorensen, K.K.,Thygesen, M.B.,Beauvineau, C.,Kremer, L.,Blaise, M. Functional Characterization of the N -Acetylmuramyl-l-Alanine Amidase, Ami1, from Mycobacterium abscessus . Cells 2020 9 0 0 7AGO 33158165 crystal structure of the N-acetylmuramyl-L-alanine amidase, Ami1, from Mycobacterium abscessus bound to L-Alanine-D-isoglutamine 2020-09-23 2020-11-18 Kussau, T.,Van Wyk, N.,Johansen, M.D.,Alsarraf, H.M.A.B.,Neyret, A.,Hamela, C.,Sorensen, K.K.,Thygesen, M.B.,Beauvineau, C.,Kremer, L.,Blaise, M. Functional Characterization of the N -Acetylmuramyl-l-Alanine Amidase, Ami1, from Mycobacterium abscessus . Cells 2020 9 0 0 6ZV9 33203677 Terbium(III)-bound de novo TIM barrel-ferredoxin fold fusion dimer with 4-glutamate binding site and tryptophan antenna (TFD-EE N6W) 2020-07-24 2020-11-25 Caldwell, S.J.,Haydon, I.C.,Piperidou, N.,Huang, P.S.,Bick, M.J.,Sjostrom, H.S.,Hilvert, D.,Baker, D.,Zeymer, C. Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion. Proc.Natl.Acad.Sci.USA 2020 117 30362 30369 6ZV9 33203677 Terbium(III)-bound de novo TIM barrel-ferredoxin fold fusion dimer with 4-glutamate binding site and tryptophan antenna (TFD-EE N6W) 2020-07-24 2020-11-25 Caldwell, S.J.,Haydon, I.C.,Piperidou, N.,Huang, P.S.,Bick, M.J.,Sjostrom, H.S.,Hilvert, D.,Baker, D.,Zeymer, C. Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion. Proc.Natl.Acad.Sci.USA 2020 117 30362 30369 6THJ CBDP35 Native structure 2019-11-20 2020-12-02 Hermoso, J.A.,Bartual, S.G. CBDP35 Native structure To Be Published 0 0 0 0 6Z8L 34163891 Alpha-Amylase in complex with probe fragments 2020-06-02 2020-12-02 Axer, A.,Jumde, R.P.,Adam, S.,Faust, A.,Schafers, M.,Fobker, M.,Koehnke, J.,Hirsch, A.K.H.,Gilmour, R. Enhancing glycan stability via site-selective fluorination: modulating substrate orientation by molecular design. Chem Sci 2020 12 1286 1294 6ZPD 33197771 gamma-tocopherol transfer protein 2020-07-08 2020-12-02 Aeschimann, W.,Kammer, S.,Staats, S.,Schneider, P.,Schneider, G.,Rimbach, G.,Cascella, M.,Stocker, A. Engineering of a functional gamma-tocopherol transfer protein. Redox Biol 2020 38 101773 101773 7A41 MALT1 in complex with a NVS-MALT1 chemical probe 2020-08-19 2020-12-02 Renatus, M. MALT1 in complex with a NVS-MALT1 chemical probe Not Published 0 0 0 0 7KHV 33197187 CpOGA IN COMPLEX WITH LIGAND 54 2020-10-22 2020-12-02 Martinez-Viturro, C.M.,Trabanco, A.A.,Royes, J.,Fernandez, E.,Tresadern, G.,Vega, J.A.,Del Cerro, A.,Delgado, F.,Garcia Molina, A.,Tovar, F.,Shaffer, P.,Ebneth, A.,Bretteville, A.,Mertens, L.,Somers, M.,Alonso, J.M.,Bartolome-Nebreda, J.M. Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem. 2020 63 14017 14044 6XYR 34587504 Structure of the T4Lnano fusion protein 2020-01-31 2020-12-09 Collu, G.,Bierig, T.,Krebs, A.S.,Engilberge, S.,Varma, N.,Guixa-Gonzalez, R.,Sharpe, T.,Deupi, X.,Olieric, V.,Poghosyan, E.,Benoit, R.M. Chimeric single alpha-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology. Structure 2022 30 95 0 6YT3 34587504 Structure of the MoStoNano fusion protein 2020-04-23 2020-12-09 Collu, G.,Bierig, T.,Krebs, A.S.,Engilberge, S.,Varma, N.,Guixa-Gonzalez, R.,Sharpe, T.,Deupi, X.,Olieric, V.,Poghosyan, E.,Benoit, R.M. Chimeric single alpha-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology. Structure 2022 30 95 0 6Z89 33229582 human GTP cyclohydrolase I in complex with allosteric inhibitor 2020-06-02 2020-12-09 Ebenhoch, R.,Prinz, S.,Kaltwasser, S.,Mills, D.J.,Meinecke, R.,Rubbelke, M.,Reinert, D.,Bauer, M.,Weixler, L.,Zeeb, M.,Vonck, J.,Nar, H. A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I. Proc.Natl.Acad.Sci.USA 2020 117 31838 31849 6ZRY 33249189 6-dimethylallyl tryptophan synthase 2020-07-15 2020-12-09 Ostertag, E.,Zheng, L.,Broger, K.,Stehle, T.,Li, S.M.,Zocher, G. Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases. J.Mol.Biol. 2020 433 166726 166726 6ZRZ 33249189 Crystal structure of 5-dimethylallyl tryptophan synthase from Streptomyces coelicolor in complex with DMASPP and Trp 2020-07-15 2020-12-09 Ostertag, E.,Zheng, L.,Broger, K.,Stehle, T.,Li, S.M.,Zocher, G. Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases. J.Mol.Biol. 2020 433 166726 166726 6ZS0 33249189 Crystal structure of 5-dimethylallyltryptophan synthase from Streptomyces coelicolor 2020-07-15 2020-12-09 Ostertag, E.,Zheng, L.,Broger, K.,Stehle, T.,Li, S.M.,Zocher, G. Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases. J.Mol.Biol. 2020 433 166726 166726 6TNE Crystal structure of receiver domain from Hybrid Histidine Kinase CckA 2019-12-06 2020-12-16 Dubey, B.N.,Bruederlin, M.,Boehm, R.,Jenal, U.,Hiller, S.,Schirmer, T. Crystal structure of receiver domain from cyclic-di-GMP controlled hybrid histidine kinase to be published 0 0 0 0 6ZXZ 34094374 Sarcin-Ricin Loop RNA from Ecoli with a A2670-2'-OCF3 modification 2020-07-30 2020-12-16 Himmelstoss, M.,Erharter, K.,Renard, E.,Ennifar, E.,Kreutz, C.,Micura, R. 2'- O -Trifluoromethylated RNA - a powerful modification for RNA chemistry and NMR spectroscopy. Chem Sci 2020 11 11322 11330 7B35 34086472 MST3 in complex with compound MRIA13 2020-11-28 2020-12-16 Tesch, R.,Rak, M.,Raab, M.,Berger, L.M.,Kronenberger, T.,Joerger, A.C.,Berger, B.T.,Abdi, I.,Hanke, T.,Poso, A.,Strebhardt, K.,Sanhaji, M.,Knapp, S. Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem. 2021 64 8142 8160 6YE3 33328333 IL-2 in complex with a Fab fragment from UFKA-20 2020-03-23 2020-12-30 Karakus, U.,Sahin, D.,Mittl, P.R.E.,Mooij, P.,Koopman, G.,Boyman, O. Receptor-gated IL-2 delivery by an anti-human IL-2 antibody activates regulatory T cells in three different species. Sci Transl Med 2020 12 0 0 6YHK 33410511 Crystal structure of full-length CNFy (C866S) from Yersinia pseudotuberculosis 2020-03-30 2020-12-30 Chaoprasid, P.,Lukat, P.,Muhlen, S.,Heidler, T.,Gazdag, E.M.,Dong, S.,Bi, W.,Ruter, C.,Kirchenwitz, M.,Steffen, A.,Jansch, L.,Stradal, T.E.B.,Dersch, P.,Blankenfeldt, W. Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J. 2021 40 0 0 6YHL 33410511 Crystal structure of CNFy from Yersinia pseudotuberculosis - N-terminal fragment comprising residues 1-704 2020-03-30 2020-12-30 Chaoprasid, P.,Lukat, P.,Muhlen, S.,Heidler, T.,Gazdag, E.M.,Dong, S.,Bi, W.,Ruter, C.,Kirchenwitz, M.,Steffen, A.,Jansch, L.,Stradal, T.E.B.,Dersch, P.,Blankenfeldt, W. Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J. 2021 40 0 0 6YHN 33410511 Crystal structure of domains 4-5 of CNFy from Yersinia pseudotuberculosis 2020-03-30 2020-12-30 Chaoprasid, P.,Lukat, P.,Muhlen, S.,Heidler, T.,Gazdag, E.M.,Dong, S.,Bi, W.,Ruter, C.,Kirchenwitz, M.,Steffen, A.,Jansch, L.,Stradal, T.E.B.,Dersch, P.,Blankenfeldt, W. Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J. 2021 40 0 0 6Z7X 33277949 Insulin analytical antibody OXI-005 Fab 2020-06-02 2020-12-30 Johansson, E.,Wu, X.,Yu, B.,Yang, Z.,Cao, Z.,Wiberg, C.,Jeppesen, C.B.,Poulsen, F. Insulin binding to the analytical antibody sandwich pair OXI-005 and HUI-018: Epitope mapping and binding properties. Protein Sci. 2021 30 485 496 6Z7Z 33277949 Porcine insulin in complex with the analytical antibody OXI-005 Fab 2020-06-02 2020-12-30 Johansson, E.,Wu, X.,Yu, B.,Yang, Z.,Cao, Z.,Wiberg, C.,Jeppesen, C.B.,Poulsen, F. Insulin binding to the analytical antibody sandwich pair OXI-005 and HUI-018: Epitope mapping and binding properties. Protein Sci. 2021 30 485 496 6SM5 MbC/SHP1-C-SH2 complex 2019-08-21 2021-01-13 Hantschel, O. MbC/SHP1-C-SH2 complex To Be Published 0 0 0 0 6TO5 33452263 Crystal structure of the oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 from Arabidopsis. 2019-12-11 2021-01-13 Ried, M.K.,Wild, R.,Zhu, J.,Pipercevic, J.,Sturm, K.,Broger, L.,Harmel, R.K.,Abriata, L.A.,Hothorn, L.A.,Fiedler, D.,Hiller, S.,Hothorn, M. Inositol pyrophosphates promote the interaction of SPX domains with the coiled-coil motif of PHR transcription factors to regulate plant phosphate homeostasis. Nat Commun 2021 12 384 384 6TO9 33452263 Crystal structure of the oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 from Arabidopsis (crystal form 2) 2019-12-11 2021-01-13 Ried, M.K.,Wild, R.,Zhu, J.,Pipercevic, J.,Sturm, K.,Broger, L.,Harmel, R.K.,Abriata, L.A.,Hothorn, L.A.,Fiedler, D.,Hiller, S.,Hothorn, M. Inositol pyrophosphates promote the interaction of SPX domains with the coiled-coil motif of PHR transcription factors to regulate plant phosphate homeostasis. Nat Commun 2021 12 384 384 6TOC 33452263 Crystal structure of the oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 from Arabidopsis (crystal form 3). 2019-12-11 2021-01-13 Ried, M.K.,Wild, R.,Zhu, J.,Pipercevic, J.,Sturm, K.,Broger, L.,Harmel, R.K.,Abriata, L.A.,Hothorn, L.A.,Fiedler, D.,Hiller, S.,Hothorn, M. Inositol pyrophosphates promote the interaction of SPX domains with the coiled-coil motif of PHR transcription factors to regulate plant phosphate homeostasis. Nat Commun 2021 12 384 384 6XZL 33542100 Arabidopsis UV-B photoreceptor UVR8 mutant D96N D107N 2020-02-04 2021-01-13 Podolec, R.,Lau, K.,Wagnon, T.B.,Hothorn, M.,Ulm, R. A constitutively monomeric UVR8 photoreceptor confers enhanced UV-B photomorphogenesis. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6XZM 33542100 Arabidopsis UV-B photoreceptor UVR8 mutant D96N D107N W285A 2020-02-04 2021-01-13 Podolec, R.,Lau, K.,Wagnon, T.B.,Hothorn, M.,Ulm, R. A constitutively monomeric UVR8 photoreceptor confers enhanced UV-B photomorphogenesis. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6XZN 33542100 Arabidopsis UV-B photoreceptor UVR8 mutant G101S W285A 2020-02-04 2021-01-13 Podolec, R.,Lau, K.,Wagnon, T.B.,Hothorn, M.,Ulm, R. A constitutively monomeric UVR8 photoreceptor confers enhanced UV-B photomorphogenesis. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6Y4J 32797625 Engineered Fructosyl Peptide Oxidase 2020-02-21 2021-01-13 Rigoldi, F.,Donini, S.,Torretta, A.,Carbone, A.,Redaelli, A.,Bandiera, T.,Parisini, E.,Gautieri, A. Rational backbone redesign of a fructosyl peptide oxidase to widen its active site access tunnel. Biotechnol.Bioeng. 2020 117 3688 3698 6YG9 33344141 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN (HSA) IN COMPLEX WITH GN-07. 2020-03-27 2021-01-13 Mishra, A.,Castaneda, T.R.,Bader, E.,Elshorst, B.,Cummings, S.,Scherer, P.,Bangari, D.S.,Loewe, C.,Schreuder, H.,Poverlein, C.,Helms, M.,Jones, S.,Zech, G.,Licher, T.,Wagner, M.,Schudok, M.,de Hoop, M.,Plowright, A.T.,Atzrodt, J.,Kannt, A.,Laitinen, I.,Derdau, V. Triantennary GalNAc Molecular Imaging Probes for Monitoring Hepatocyte Function in a Rat Model of Nonalcoholic Steatohepatitis. Adv Sci 2020 7 2002997 2002997 6ZD3 33472367 Crystal structure of YTHDC1 M438A mutant 2020-06-13 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZD4 33472367 Crystal structure of YTHDC1 S378A mutant 2020-06-13 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZD5 33472367 Crystal structure of YTHDC1 S378A mutant complex with m6A 2020-06-13 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZD7 33472367 Crystal structure of YTHDC1 T379V mutant complex with m6A 2020-06-13 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZD8 33472367 Crystal structure of YTHDC1 T379V mutant 2020-06-14 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZDA 33472367 Crystal structure of YTHDC1 M438A mutant complex with m6A 2020-06-14 2021-01-13 Li, Y.,Bedi, R.K.,Wiedmer, L.,Sun, X.,Huang, D.,Caflisch, A. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput 2021 17 1240 1249 6ZFE 33359632 Crystal structure of murine S100A9 mutant C80A bound to calcium and zinc 2020-06-17 2021-01-13 Signor, L.,Paris, T.,Mas, C.,Picard, A.,Lutfalla, G.,Boeri Erba, E.,Yatime, L. Divalent cations influence the dimerization mode of murine S100A9 protein by modulating its disulfide bond pattern. J.Struct.Biol. 2020 213 107689 107689 7AJP 33384338 Crystal Structure of Human Adenovirus 56 Fiber Knob 2020-09-29 2021-01-13 Persson, B.D.,John, L.,Rafie, K.,Strebl, M.,Frangsmyr, L.,Ballmann, M.Z.,Mindler, K.,Havenga, M.,Lemckert, A.,Stehle, T.,Carlson, L.A.,Arnberg, N. Human species D adenovirus hexon capsid protein mediates cell entry through a direct interaction with CD46. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7AQ0 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, D576A/S550A 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ2 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583A 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ3 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583D 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ4 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583E 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ6 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583F 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ7 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583Y 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7AQ9 33377777 Pseudomonas stutzeri nitrous oxide reductase mutant, H583W 2020-10-20 2021-01-13 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2021 143 830 838 7BF4 33850605 Crystal structure of SARS-CoV-2 macrodomain in complex with GMP 2020-12-31 2021-01-13 Ni, X.,Schroder, M.,Olieric, V.,Sharpe, M.E.,Hernandez-Olmos, V.,Proschak, E.,Merk, D.,Knapp, S.,Chaikuad, A. Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett. 2021 12 603 609 6YE8 33406388 E.coli's Putrescine receptor PotF complexed with Spermidine 2020-03-24 2021-01-20 Kroger, P.,Shanmugaratnam, S.,Ferruz, N.,Schweimer, K.,Hocker, B. A comprehensive binding study illustrates ligand recognition in the periplasmic binding protein PotF. Structure 2021 29 433 0 7BIO 33763824 Crystal structure of monooxygenase RslO4 from Streptomyces bottropensis 2021-01-12 2021-01-20 Alali, A.,Zhang, L.,Li, J.,Zuo, C.,Wassouf, D.,Yan, X.,Schwarzer, P.,Gunther, S.,Einsle, O.,Bechthold, A. Biosynthesis of the Tricyclic Aromatic Type II Polyketide Rishirilide: New Potential Third Ring Oxygenation after Three Cyclization Steps. Mol Biotechnol. 2021 63 502 514 6XTC Crystal structure of haloalkane dehalogenase variant DhaA177 domain-swapped dimer type-3 2020-01-16 2021-01-27 Markova, K.,Kunka, A.,Chmelova, K.,Havlasek, M.,Babkova, P.,Marques, S.M.,Vasina, M.,Planas-Iglesias, J.,Chaloupkova, R.,Bednar, D.,Prokop, Z.,Damborsky, J.,Marek, M. Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers Acs Catalysis 2021 11 12864 12885 6Y6Y 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H129A 2020-02-27 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6Y71 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H130A 2020-02-27 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6Y72 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H178A 2020-02-27 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6Y77 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H326A 2020-02-28 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6Y7D 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H433A 2020-02-28 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6Y7E 34164092 Pseudomonas stutzeri nitrous oxide reductase mutant, H494A 2020-02-28 2021-01-27 Zhang, L.,Bill, E.,Kroneck, P.M.H.,Einsle, O. A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci 2021 12 3239 3244 6XX0 32726587 Crystal structure of NEMO in complex with Ubv-LIN 2020-01-26 2021-02-03 Maculins, T.,Garcia-Pardo, J.,Skenderovic, A.,Gebel, J.,Putyrski, M.,Vorobyov, A.,Busse, P.,Varga, G.,Kuzikov, M.,Zaliani, A.,Rahighi, S.,Schaeffer, V.,Parnham, M.J.,Sidhu, S.S.,Ernst, A.,Dotsch, V.,Akutsu, M.,Dikic, I. Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol 2020 27 1441 0 7B8H 33571828 Monoclinic structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide 2020-12-12 2021-02-03 Schnitzler, A.,Niefind, K. Structural basis for the design of bisubstrate inhibitors of protein kinase CK2 provided by complex structures with the substrate-competitive inhibitor heparin. Eur.J.Med.Chem. 2021 214 113223 113223 7B8I 33571828 Tetragonal structure of human protein kinase CK2 catalytic subunit in complex with a heparin oligo saccharide 2020-12-12 2021-02-03 Schnitzler, A.,Niefind, K. Structural basis for the design of bisubstrate inhibitors of protein kinase CK2 provided by complex structures with the substrate-competitive inhibitor heparin. Eur.J.Med.Chem. 2021 214 113223 113223 7CMM 33415007 Crystal structure of TEAD1-YBD in complex with K-975 2020-07-28 2021-02-03 Kaneda, A.,Seike, T.,Danjo, T.,Nakajima, T.,Otsubo, N.,Yamaguchi, D.,Tsuji, Y.,Hamaguchi, K.,Yasunaga, M.,Nishiya, Y.,Suzuki, M.,Saito, J.I.,Yatsunami, R.,Nakamura, S.,Sekido, Y.,Mori, K. The novel potent TEAD inhibitor, K-975, inhibits YAP1/TAZ-TEAD protein-protein interactions and exerts an anti-tumor effect on malignant pleural mesothelioma. Am J Cancer Res 2020 10 4399 4415 6L9Z 33590100 338 bp di-nucleosome assembled with linker histone H1.X 2019-11-11 2021-02-17 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Bao, Q.,Padavattan, S.,Shum, W.K.,Davey, G.E.,Davey, C.A. Engineering nucleosomes for generating diverse chromatin assemblies. Nucleic Acids Res. 2021 49 0 0 6LA2 33590100 343 bp di-nucleosome harboring cohesive DNA termini assembled with linker histone H1.0 2019-11-11 2021-02-17 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Bao, Q.,Padavattan, S.,Shum, W.K.,Davey, G.E.,Davey, C.A. Engineering nucleosomes for generating diverse chromatin assemblies. Nucleic Acids Res. 2021 49 0 0 6LAB 33590100 169 bp nucleosome, harboring cohesive DNA termini, assembled with linker histone H1.0 2019-11-12 2021-02-17 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Bao, Q.,Padavattan, S.,Shum, W.K.,Davey, G.E.,Davey, C.A. Engineering nucleosomes for generating diverse chromatin assemblies. Nucleic Acids Res. 2021 49 0 0 6Y0T Sarcin Ricin Loop, mutant C2666A U2653G C2667A 2020-02-10 2021-02-17 Ennifar, E.,Westhof, E. Sarcin Ricin Loop, mutant C2666A U2653G C2667A To Be Published 0 0 0 0 6Y0W Fucosylated antimicrobial linear peptide cFucRH46D in complex with the fucose binding lectin LecB from Pseudomonas aeruginosa at 2.1 Angstrom resolution 2020-02-10 2021-02-17 Baeriswyl, S.,Stocker, A.,Reymond, J.-L. Fucosylated antimicrobial linear peptide cFucRH46D in complex with the fucose binding lectin LecB from Pseudomonas aeruginosa at 2.1 Angstrom resolution To Be Published 0 0 0 0 6Y0X Fucosylated antimicrobial peptide SB6 in complex with the lectin LecRSL from Ralstonia solanacearum at 2.4 Angstrom resolution 2020-02-10 2021-02-17 Baeriswyl, S.,Stocker, A.,Reymond, J.-L. Fucosylated antimicrobial peptide SB6 in complex with the lectin LecRSL from Ralstonia solanacearum at 2.4 Angstrom resolution To Be Published 0 0 0 0 6Y0Y Sarcin Ricin Loop, mutant C2666U 2020-02-10 2021-02-17 Ennifar, E.,Westhof, E. Sarcin Ricin Loop, mutant C2666U To Be Published 0 0 0 0 6Y13 34977576 Bicyclic stapled peptide bp70 at 1.1 Angstrom resolution 2020-02-11 2021-02-17 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 6Y14 34977576 Bicyclic peptide bp65 crystallized as racemic mixture at 0.9 Angstrom resolution 2020-02-11 2021-02-17 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 6ZFG 33723253 14-3-3 zeta chimera with 18E6 and fusicoccin 2020-06-17 2021-02-17 Gogl, G.,Tugaeva, K.V.,Eberling, P.,Kostmann, C.,Trave, G.,Sluchanko, N.N. Hierarchized phosphotarget binding by the seven human 14-3-3 isoforms. Nat Commun 2021 12 1677 1677 7A81 33543524 rsGreen0.7-K206A-F145A partially in the green-on state 2020-08-30 2021-02-17 De Zitter, E.,Hugelier, S.,Duwe, S.,Vandenberg, W.,Tebo, A.G.,Van Meervelt, L.,Dedecker, P. Structure-Function Dataset Reveals Environment Effects within a Fluorescent Protein Model System*. Angew.Chem.Int.Ed.Engl. 2021 60 10073 10081 7A87 33543524 rsGreen0.7-K206A-F145M in the green-on state 2020-08-30 2021-02-17 De Zitter, E.,Hugelier, S.,Duwe, S.,Vandenberg, W.,Tebo, A.G.,Van Meervelt, L.,Dedecker, P. Structure-Function Dataset Reveals Environment Effects within a Fluorescent Protein Model System*. Angew.Chem.Int.Ed.Engl. 2021 60 10073 10081 7A8D 33543524 rsGreen0.7-K206A-F165W partially in the green-on state 2020-08-30 2021-02-17 De Zitter, E.,Hugelier, S.,Duwe, S.,Vandenberg, W.,Tebo, A.G.,Van Meervelt, L.,Dedecker, P. Structure-Function Dataset Reveals Environment Effects within a Fluorescent Protein Model System*. Angew.Chem.Int.Ed.Engl. 2021 60 10073 10081 7A8L 33543524 rsGreen0.7-K206A-N205C in the green-on state 2020-08-30 2021-02-17 De Zitter, E.,Hugelier, S.,Duwe, S.,Vandenberg, W.,Tebo, A.G.,Van Meervelt, L.,Dedecker, P. Structure-Function Dataset Reveals Environment Effects within a Fluorescent Protein Model System*. Angew.Chem.Int.Ed.Engl. 2021 60 10073 10081 7AH4 33557523 Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 2020-09-24 2021-02-17 Rohrig, U.F.,Majjigapu, S.R.,Reynaud, A.,Pojer, F.,Dilek, N.,Reichenbach, P.,Ascencao, K.,Irving, M.,Coukos, G.,Vogel, P.,Michielin, O.,Zoete, V. Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors. J.Med.Chem. 2021 64 2205 2227 7NCC Crystal structure of fructose-bisphosphate aldolase FBAP from Bacillus methanolicus 2021-01-28 2021-02-17 Schultenkamper, K.,Gutle, D.D.,Lopez, M.G.,Keller, L.B.,Zhang, L.,Einsle, O.,Jacquot, J.P.,Wendisch, V.F. Interrogating the Role of the Two Distinct Fructose-Bisphosphate Aldolases of Bacillus methanolicus by Site-Directed Mutagenesis of Key Amino Acids and Gene Repression by CRISPR Interference Front Microbiol 2021 12 933 0 6Y0U 34977576 Fucosylated Bicyclic peptide bp71 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.5 Angstrom resolution 2020-02-10 2021-02-24 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 6Y0V 34977576 Fucosylated bicyclic peptide bp71 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.7 Angstrom resolution 2020-02-10 2021-02-24 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 5QUB HumRadA1.2 soaked with napht-2,3-diol for 30 seconds at 20 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUC HumRadA1.2 soaked with napht-2,3-diol for 60 seconds at 20 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUD HumRadA1.2 soaked with napht-2,3-diol for 5 minutes at 20 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUE HumRadA1.2 soaked with napht-2,3-diol for 10 minutes at 20 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUF HumRadA1.2 soaked with napht-2,3-diol overnight at 20 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUG HumRadA1.2 soaked with napht-2,3-diol overnight at 1 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUH HumRadA1.2 soaked with napht-2,3-diol overnight at 2 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUI HumRadA1.2 soaked with napht-2,3-diol overnight at 5 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 5QUJ HumRadA1.2 soaked with napht-2,3-diol overnight 10 mM 2020-01-27 2021-03-03 Brear, P.B.,Fischer, G.,Rocaboy, R.,Marsh, M.,Rossmann, M.,Pantelejevs, T.,Wagstaff, J.,Blaszczyk, B.K. Optimisation of crystal forms for structure-guided drug discovery To be published 0 0 0 0 6LER 33590100 169 bp nucleosome harboring non-identical cohesive DNA termini. 2019-11-26 2021-03-03 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Bao, Q.,Padavattan, S.,Shum, W.K.,Davey, G.E.,Davey, C.A. Engineering nucleosomes for generating diverse chromatin assemblies. Nucleic Acids Res. 2021 49 0 0 6Y1S 34977576 Bicyclic peptide bp70 in I4132 at 1.0 Angstrom resolution 2020-02-13 2021-03-03 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 7C3G 33609658 Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 2020-05-12 2021-03-03 Yamamoto, H.,Sakai, N.,Ohte, S.,Sato, T.,Sekimata, K.,Matsumoto, T.,Nakamura, K.,Watanabe, H.,Mishima-Tsumagari, C.,Tanaka, A.,Hashizume, Y.,Honma, T.,Katagiri, T.,Miyazono, K.,Tomoda, H.,Shirouzu, M.,Koyama, H. Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva. Bioorg.Med.Chem.Lett. 2021 38 127858 127858 7NEF 34977576 Fucosylated linear peptide Fln65 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.5 Angstrom resolution 2021-02-03 2021-03-03 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 7NEW 34977576 Fucosylated heterochiral linear peptide Fdln69 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 2.0 Angstrom resolution 2021-02-05 2021-03-03 Baeriswyl, S.,Personne, H.,Di Bonaventura, I.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. A mixed chirality alpha-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography. Rsc Chem Biol 2021 2 1608 1617 6M6Q 34403472 Crystal structure of Caenorhabditis elegans Dicer-related helicase 3 (DRH-3) N-terminal domain 2020-03-16 2021-03-17 Li, K.,Zheng, J.,Wirawan, M.,Trinh, N.M.,Fedorova, O.,Griffin, P.R.,Pyle, A.M.,Luo, D. Insights into the structure and RNA-binding specificity of Caenorhabditis elegans Dicer-related helicase 3 (DRH-3). Nucleic Acids Res. 2021 49 9978 9991 6Z7D 33462435 Variant Surface Glycoprotein VSGsur mutant H122A soaked in 0.77 mM Suramin. 2020-05-30 2021-03-17 Zeelen, J.,van Straaten, M.,Verdi, J.,Hempelmann, A.,Hashemi, H.,Perez, K.,Jeffrey, P.D.,Halg, S.,Wiedemar, N.,Maser, P.,Papavasiliou, F.N.,Stebbins, C.E. Structure of trypanosome coat protein VSGsur and function in suramin resistance. Nat Microbiol 2021 6 392 400 6Z7E 33462435 Variant Surface Glycoprotein VSGsur mutant H122A soaked in 7.7 mM suramin 2020-05-30 2021-03-17 Zeelen, J.,van Straaten, M.,Verdi, J.,Hempelmann, A.,Hashemi, H.,Perez, K.,Jeffrey, P.D.,Halg, S.,Wiedemar, N.,Maser, P.,Papavasiliou, F.N.,Stebbins, C.E. Structure of trypanosome coat protein VSGsur and function in suramin resistance. Nat Microbiol 2021 6 392 400 7BKG 33668468 Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) 2021-01-15 2021-03-17 Kannt, A.,Rajagopal, S.,Hallur, M.S.,Swamy, I.,Kristam, R.,Dhakshinamoorthy, S.,Czech, J.,Zech, G.,Schreuder, H.,Ruf, S. Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules 2021 26 0 0 7BLE 33668468 Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) 2021-01-18 2021-03-17 Kannt, A.,Rajagopal, S.,Hallur, M.S.,Swamy, I.,Kristam, R.,Dhakshinamoorthy, S.,Czech, J.,Zech, G.,Schreuder, H.,Ruf, S. Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules 2021 26 0 0 7NBJ 33668468 Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (1) 2021-01-27 2021-03-17 Kannt, A.,Rajagopal, S.,Hallur, M.S.,Swamy, I.,Kristam, R.,Dhakshinamoorthy, S.,Czech, J.,Zech, G.,Schreuder, H.,Ruf, S. Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules 2021 26 0 0 6Z7B 33462435 Variant Surface Glycoprotein VSGsur bound to suramin 2020-05-30 2021-03-24 Zeelen, J.,van Straaten, M.,Verdi, J.,Hempelmann, A.,Hashemi, H.,Perez, K.,Jeffrey, P.D.,Halg, S.,Wiedemar, N.,Maser, P.,Papavasiliou, F.N.,Stebbins, C.E. Structure of trypanosome coat protein VSGsur and function in suramin resistance. Nat Microbiol 2021 6 392 400 7A8S 33723882 de novo designed ba8-barrel sTIM11 with an alpha-helical extension 2020-08-31 2021-03-24 Wiese, J.G.,Shanmugaratnam, S.,Hocker, B. Extension of a de novo TIM barrel with a rationally designed secondary structure element. Protein Sci. 2021 30 982 989 7AHS 33836065 titin-N2A Ig81-Ig83 2020-09-25 2021-03-24 Stronczek, C.,Lange, S.,Bullard, B.,Wolniak, S.,Borgeson, E.,Mayans, O.,Fleming, J.R. The N2A region of titin has a unique structural configuration. J.Gen.Physiol. 2021 153 0 0 7AVL 33719426 Crystal structure of SOS1 in complex with compound 4 2020-11-05 2021-03-24 Ramharter, J.,Kessler, D.,Ettmayer, P.,Hofmann, M.H.,Gerstberger, T.,Gmachl, M.,Wunberg, T.,Kofink, C.,Sanderson, M.,Arnhof, H.,Bader, G.,Rumpel, K.,Zophel, A.,Schnitzer, R.,Bottcher, J.,O'Connell, J.C.,Mendes, R.L.,Richard, D.,Pototschnig, N.,Weiner, I.,Hela, W.,Hauer, K.,Haering, D.,Lamarre, L.,Wolkerstorfer, B.,Salamon, C.,Werni, P.,Munico-Martinez, S.,Meyer, R.,Kennedy, M.D.,Kraut, N.,McConnell, D.B. One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem. 2021 64 6569 6580 7BOS 34458803 Human SIRT2 in complex with myristoyl thiourea inhibitor, No.13 2020-03-19 2021-03-24 Nielsen, A.L.,Rajabi, N.,Kudo, N.,Lundo, K.,Moreno-Yruela, C.,Baek, M.,Fontenas, M.,Lucidi, A.,Madsen, A.S.,Yoshida, M.,Olsen, C.A. Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration. Rsc Chem Biol 2021 2 612 626 7BOT 34458803 Human SIRT2 in complex with myristoyl thiourea inhibitor, No.23 2020-03-19 2021-03-24 Nielsen, A.L.,Rajabi, N.,Kudo, N.,Lundo, K.,Moreno-Yruela, C.,Baek, M.,Fontenas, M.,Lucidi, A.,Madsen, A.S.,Yoshida, M.,Olsen, C.A. Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration. Rsc Chem Biol 2021 2 612 626 6ZSY 33824334 Crystal structure of the Grindelwald extracellular domain complex 2020-07-17 2021-03-31 Palmerini, V.,Monzani, S.,Laurichesse, Q.,Loudhaief, R.,Mari, S.,Cecatiello, V.,Olieric, V.,Pasqualato, S.,Colombani, J.,Andersen, D.S.,Mapelli, M. Drosophila TNFRs Grindelwald and Wengen bind Eiger with different affinities and promote distinct cellular functions. Nat Commun 2021 12 2070 2070 6ZSZ 33824334 Crystal structure of the Grindelwald extracellular domain complex 2020-07-17 2021-03-31 Palmerini, V.,Monzani, S.,Laurichesse, Q.,Loudhaief, R.,Mari, S.,Cecatiello, V.,Olieric, V.,Pasqualato, S.,Colombani, J.,Andersen, D.S.,Mapelli, M. Drosophila TNFRs Grindelwald and Wengen bind Eiger with different affinities and promote distinct cellular functions. Nat Commun 2021 12 2070 2070 6ZXB 33846343 Diguanylate cyclase DgcR (I-site mutant) in native state 2020-07-29 2021-03-31 Teixeira, R.D.,Holzschuh, F.,Schirmer, T. Activation mechanism of a small prototypic Rec-GGDEF diguanylate cyclase. Nat Commun 2021 12 2162 2162 6ZXC 33846343 Diguanylate cyclase DgcR (I-site mutant) in activated state 2020-07-29 2021-03-31 Teixeira, R.D.,Holzschuh, F.,Schirmer, T. Activation mechanism of a small prototypic Rec-GGDEF diguanylate cyclase. Nat Commun 2021 12 2162 2162 6ZXM 33846343 Diguanylate cyclase DgcR in complex with c-di-GMP 2020-07-29 2021-03-31 Teixeira, R.D.,Holzschuh, F.,Schirmer, T. Activation mechanism of a small prototypic Rec-GGDEF diguanylate cyclase. Nat Commun 2021 12 2162 2162 6YEV Crystal structure of MsrA C206 and Trx C35S complex from Escherichia coli 2020-03-25 2021-04-07 Napolitano, S.,Zyla, D.,Glockshuber, R. Structure of a complex between the single-cysteine mutant MsrA C206 and Trx C35S from Escherichia coli To Be Published 0 0 0 0 6YGQ EclA N-terminal domain; PllA-like lectin 2020-03-27 2021-04-07 Koehnke, J.,Sikandar, A. EclA N-terminal domain; PllA-like lectin To Be Published 0 0 0 0 7O2X Crystal structure of the human METTL3-METTL14 complex with compound T180 2021-03-31 2021-04-07 Bedi, R.K.,Huang, D.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex with compound T180 To Be Published 0 0 0 0 6YM2 Crystal structure of YTHDC1 with compound ADO_AC_25 2020-04-07 2021-04-14 Bedi, R.K.,Li, Y.,Dolbois, A.,Wiedmer, L.,Caflisch, A. Crystal structure of YTHDC1 with compound ADO_AC_25 To Be Published 0 0 0 0 6YM8 Crystal structure of YTHDC1 with compound YLI_DC1_002 2020-04-07 2021-04-14 Bedi, R.K.,Li, Y.,Wiedmer, L.,Caflisch, A. Crystal structure of YTHDC1 with compound YLI_DC1_002 To Be Published 0 0 0 0 6Z5G 33470808 The RSL - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, solved by S-SAD 2020-05-26 2021-04-14 Ramberg, K.O.,Engilberge, S.,Skorek, T.,Crowley, P.B. Facile Fabrication of Protein-Macrocycle Frameworks. J.Am.Chem.Soc. 2021 143 1896 1907 6YN2 34127663 Crystal structure of Renilla reniformis luciferase variant RLuc8-W121F/E144Q in complex with a coelenteramide (the postcatalytic enzyme-product complex) 2020-04-10 2021-04-21 Schenkmayerova, A.,Pinto, G.P.,Toul, M.,Marek, M.,Hernychova, L.,Planas-Iglesias, J.,Daniel Liskova, V.,Pluskal, D.,Vasina, M.,Emond, S.,Dorr, M.,Chaloupkova, R.,Bednar, D.,Prokop, Z.,Hollfelder, F.,Bornscheuer, U.T.,Damborsky, J. Engineering the protein dynamics of an ancestral luciferase. Nat Commun 2021 12 3616 3616 6YPI 33526894 Structure of the engineered metallo-Diels-Alderase DA7 W16G,K58Q,L77R,T78R 2020-04-16 2021-04-28 Basler, S.,Studer, S.,Zou, Y.,Mori, T.,Ota, Y.,Camus, A.,Bunzel, H.A.,Helgeson, R.C.,Houk, K.N.,Jimenez-Oses, G.,Hilvert, D. Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold. Nat.Chem. 2021 13 231 235 6Z4R 33880851 sperm whale myoglobin mutant (H64V V64A) bearing the non-canonical amino acid 3-thienylalanine as axial heme ligand 2020-05-25 2021-04-28 Pott, M.,Tinzl, M.,Hayashi, T.,Ota, Y.,Dunkelmann, D.,Mittl, P.R.E.,Hilvert, D. Noncanonical Heme Ligands Steer Carbene Transfer Reactivity in an Artificial Metalloenzyme*. Angew.Chem.Int.Ed.Engl. 2021 60 15063 15068 6Z4T 33880851 sperm whale myoglobin mutant (H64V V64A) bearing the non-canonical amino acid 2-Amino-3-(thiazol-5-yl)propanoic acid as axial heme ligand 2020-05-25 2021-04-28 Pott, M.,Tinzl, M.,Hayashi, T.,Ota, Y.,Dunkelmann, D.,Mittl, P.R.E.,Hilvert, D. Noncanonical Heme Ligands Steer Carbene Transfer Reactivity in an Artificial Metalloenzyme*. Angew.Chem.Int.Ed.Engl. 2021 60 15063 15068 7NZ7 34057470 Crystal structure of mouse ADAT2/ADAT3 tRNA deamination complex 1 2021-03-23 2021-05-05 Ramos-Morales, E.,Bayam, E.,Del-Pozo-Rodriguez, J.,Salinas-Giege, T.,Marek, M.,Tilly, P.,Wolff, P.,Troesch, E.,Ennifar, E.,Drouard, L.,Godin, J.D.,Romier, C. The structure of the mouse ADAT2/ADAT3 complex reveals the molecular basis for mammalian tRNA wobble adenosine-to-inosine deamination. Nucleic Acids Res. 2021 49 6529 6548 7NZ8 34057470 Crystal structure of mouse ADAT2/ADAT3 tRNA deamination complex 2 2021-03-23 2021-05-05 Ramos-Morales, E.,Bayam, E.,Del-Pozo-Rodriguez, J.,Salinas-Giege, T.,Marek, M.,Tilly, P.,Wolff, P.,Troesch, E.,Ennifar, E.,Drouard, L.,Godin, J.D.,Romier, C. The structure of the mouse ADAT2/ADAT3 complex reveals the molecular basis for mammalian tRNA wobble adenosine-to-inosine deamination. Nucleic Acids Res. 2021 49 6529 6548 7NZ9 34057470 Crystal structure of mouse ADAT2/ADAT3 tRNA deamination complex V128L mutant 2021-03-23 2021-05-05 Ramos-Morales, E.,Bayam, E.,Del-Pozo-Rodriguez, J.,Salinas-Giege, T.,Marek, M.,Tilly, P.,Wolff, P.,Troesch, E.,Ennifar, E.,Drouard, L.,Godin, J.D.,Romier, C. The structure of the mouse ADAT2/ADAT3 complex reveals the molecular basis for mammalian tRNA wobble adenosine-to-inosine deamination. Nucleic Acids Res. 2021 49 6529 6548 7NKT 33904225 RBD domain of SARS-CoV2 in complex with neutralizing nanobody NM1226 2021-02-18 2021-05-12 Wagner, T.R.,Ostertag, E.,Kaiser, P.D.,Gramlich, M.,Ruetalo, N.,Junker, D.,Haering, J.,Traenkle, B.,Becker, M.,Dulovic, A.,Schweizer, H.,Nueske, S.,Scholz, A.,Zeck, A.,Schenke-Layland, K.,Nelde, A.,Strengert, M.,Walz, J.S.,Zocher, G.,Stehle, T.,Schindler, M.,Schneiderhan-Marra, N.,Rothbauer, U. NeutrobodyPlex-monitoring SARS-CoV-2 neutralizing immune responses using nanobodies. Embo Rep. 2021 22 0 0 6ZOD 34188038 Fusidic acid binding to the allosteric deep transmembrane domain binding pocket, TM7/TM8 groove, and TM1/TM2 groove of the fully induced AcrB T protomer 2020-07-07 2021-05-19 Tam, H.K.,Foong, W.E.,Oswald, C.,Herrmann, A.,Zeng, H.,Pos, K.M. Allosteric drug transport mechanism of multidrug transporter AcrB. Nat Commun 2021 12 3889 3889 7OGJ Crystal structure of human METTL1 in complex with SAH 2021-05-06 2021-05-19 Nai, F.,Flores Espinoza, M.P.,Invernizzi, A.,Vargas-Rosales, P.A.,Bobileva, O.,Herok, M.,Caflisch, A. Small-Molecule Inhibitors of the m7G-RNA Writer METTL1 Acs Bio Med Chem Au 2023 0 0 0 6TEV 34010508 The structure of CYP121 in complex with inhibitor L44 2019-11-12 2021-05-26 Walter, I.,Adam, S.,Gentilini, M.V.,Kany, A.M.,Brengel, C.,Thomann, A.,Sparwasser, T.,Kohnke, J.,Hartmann, R.W. Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors. Chemmedchem 2021 16 2786 2801 6ZTI 34074754 Phospholipase PlaB from Legionella pneumophila in complex with thio-NAD 2020-07-20 2021-06-02 Diwo, M.,Michel, W.,Aurass, P.,Kuhle-Keindorf, K.,Pippel, J.,Krausze, J.,Wamp, S.,Lang, C.,Blankenfeldt, W.,Flieger, A. NAD(H)-mediated tetramerization controls the activity of Legionella pneumophila phospholipase PlaB. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7AIZ 34049880 Vanadium nitrogenase VFe protein, high CO state 2020-09-28 2021-06-09 Rohde, M.,Laun, K.,Zebger, I.,Stripp, S.T.,Einsle, O. Two ligand-binding sites in CO-reducing V nitrogenase reveal a general mechanistic principle. Sci Adv 2021 7 0 0 7CDC 33754721 Crystal structure of LSD1-CoREST in complex with PRSFLVRRP peptide 2020-06-19 2021-06-23 Kitagawa, H.,Kikuchi, M.,Sato, S.,Watanabe, H.,Umezawa, N.,Kato, M.,Hisamatsu, Y.,Umehara, T.,Higuchi, T. Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem. 2021 64 3707 3719 7CDD 33754721 Crystal structure of LSD1-CoREST in complex with PRSFLVRR peptide 2020-06-19 2021-06-23 Kitagawa, H.,Kikuchi, M.,Sato, S.,Watanabe, H.,Umezawa, N.,Kato, M.,Hisamatsu, Y.,Umehara, T.,Higuchi, T. Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem. 2021 64 3707 3719 7CDE 33754721 Crystal structure of LSD1-CoREST in complex with PRSFLVRKR peptide 2020-06-19 2021-06-23 Kitagawa, H.,Kikuchi, M.,Sato, S.,Watanabe, H.,Umezawa, N.,Kato, M.,Hisamatsu, Y.,Umehara, T.,Higuchi, T. Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem. 2021 64 3707 3719 7CDF 33754721 Crystal structure of LSD1-CoREST in complex with PRSFLVRRK peptide 2020-06-19 2021-06-23 Kitagawa, H.,Kikuchi, M.,Sato, S.,Watanabe, H.,Umezawa, N.,Kato, M.,Hisamatsu, Y.,Umehara, T.,Higuchi, T. Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem. 2021 64 3707 3719 7CDG 33754721 Crystal structure of LSD1-CoREST in complex with PRSFLVRRR peptide 2020-06-19 2021-06-23 Kitagawa, H.,Kikuchi, M.,Sato, S.,Watanabe, H.,Umezawa, N.,Kato, M.,Hisamatsu, Y.,Umehara, T.,Higuchi, T. Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem. 2021 64 3707 3719 7AY6 34171658 Crystal structure of the PDE4D catalytic domain in complex with GEBR-41b 2020-11-11 2021-06-30 Brullo, C.,Rapetti, F.,Abbate, S.,Prosdocimi, T.,Torretta, A.,Semrau, M.,Massa, M.,Alfei, S.,Storici, P.,Parisini, E.,Bruno, O. Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem. 2021 223 113638 113638 7B9H 34171658 Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a 2020-12-14 2021-06-30 Brullo, C.,Rapetti, F.,Abbate, S.,Prosdocimi, T.,Torretta, A.,Semrau, M.,Massa, M.,Alfei, S.,Storici, P.,Parisini, E.,Bruno, O. Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem. 2021 223 113638 113638 6ZXS Cold grown Pea Photosystem I 2020-07-30 2021-07-07 Nelson, N.,Caspy, I.,Subramanyam, R. Structure of cold grown pea Photosystem I To Be Published 0 0 0 0 6ZZ8 34155202 MB_CRS6-15 bound to CrSAS-6_6HR 2020-08-04 2021-07-07 Hatzopoulos, G.N.,Kukenshoner, T.,Banterle, N.,Favez, T.,Fluckiger, I.,Hamel, V.,Andany, S.,Fantner, G.E.,Hantschel, O.,Gonczy, P. Tuning SAS-6 architecture with monobodies impairs distinct steps of centriole assembly. Nat Commun 2021 12 3805 3805 6ZZC 34155202 MB_CRS6-1 bound to CrSAS-6_6HR 2020-08-04 2021-07-07 Hatzopoulos, G.N.,Kukenshoner, T.,Banterle, N.,Favez, T.,Fluckiger, I.,Hamel, V.,Andany, S.,Fantner, G.E.,Hantschel, O.,Gonczy, P. Tuning SAS-6 architecture with monobodies impairs distinct steps of centriole assembly. Nat Commun 2021 12 3805 3805 6ZZD 34155202 MB_CRS6-13 bound to CrSAS-6_N 2020-08-04 2021-07-07 Hatzopoulos, G.N.,Kukenshoner, T.,Banterle, N.,Favez, T.,Fluckiger, I.,Hamel, V.,Andany, S.,Fantner, G.E.,Hantschel, O.,Gonczy, P. Tuning SAS-6 architecture with monobodies impairs distinct steps of centriole assembly. Nat Commun 2021 12 3805 3805 6ZZG 34155202 MB_CRS6-1 bound to CrSAS-6_N 2020-08-04 2021-07-07 Hatzopoulos, G.N.,Kukenshoner, T.,Banterle, N.,Favez, T.,Fluckiger, I.,Hamel, V.,Andany, S.,Fantner, G.E.,Hantschel, O.,Gonczy, P. Tuning SAS-6 architecture with monobodies impairs distinct steps of centriole assembly. Nat Commun 2021 12 3805 3805 7AG9 Structure of the Kar9 protein 2020-09-22 2021-07-07 Kumar, A.,Steinmetz, M.O. Structure of the Kar9 protein Structure 2021 0 0 0 7AHU 34077951 Anti-FX Fab of mim8 in complex with human FXa 2020-09-25 2021-07-07 Ostergaard, H.,Lund, J.,Greisen, P.J.,Kjellev, S.,Henriksen, A.,Lorenzen, N.,Johansson, E.,Roder, G.,Rasch, M.G.,Johnsen, L.B.,Egebjerg, T.,Lund, S.,Rahbek-Nielsen, H.,Gandhi, P.S.,Lamberth, K.,Loftager, M.,Andersen, L.M.,Bonde, A.C.,Stavenuiter, F.,Madsen, D.E.,Li, X.,Holm, T.L.,Ley, C.D.,Thygesen, P.,Zhu, H.,Zhou, R.,Thorn, K.,Yang, Z.,Hermit, M.B.,Bjelke, J.R.,Hansen, B.G.,Hilden, I. A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood 2021 138 1258 1268 7AU5 34159741 Tubulin-noscapine-analogue-14e complex 2020-11-02 2021-07-07 Yong, C.,Devine, S.M.,Abel, A.C.,Tomlins, S.D.,Muthiah, D.,Gao, X.,Callaghan, R.,Steinmetz, M.O.,Prota, A.E.,Capuano, B.,Scammells, P.J. 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure. Chemmedchem 2021 16 2882 2894 7AU5 34159741 Tubulin-noscapine-analogue-14e complex 2020-11-02 2021-07-07 Yong, C.,Devine, S.M.,Abel, A.C.,Tomlins, S.D.,Muthiah, D.,Gao, X.,Callaghan, R.,Steinmetz, M.O.,Prota, A.E.,Capuano, B.,Scammells, P.J. 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure. Chemmedchem 2021 16 2882 2894 7B1S 34210888 Crystal structure of the ethyl-coenzyme M reductase from Candidatus Ethanoperedens thermophilum at 0.994-A resolution 2020-11-25 2021-07-14 Hahn, C.J.,Lemaire, O.N.,Kahnt, J.,Engilberge, S.,Wegener, G.,Wagner, T. Crystal structure of a key enzyme for anaerobic ethane activation. Science 2021 373 118 121 7B2C 34210888 Crystal structure of the ethyl-coenzyme M reductase from Candidatus Ethanoperedens thermophilum gassed with xenon 2020-11-26 2021-07-14 Hahn, C.J.,Lemaire, O.N.,Kahnt, J.,Engilberge, S.,Wegener, G.,Wagner, T. Crystal structure of a key enzyme for anaerobic ethane activation. Science 2021 373 118 121 7B2H 34210888 Crystal structure of the methyl-coenzyme M reductase from Methanothermobacter Marburgensis derivatized with xenon 2020-11-27 2021-07-14 Hahn, C.J.,Lemaire, O.N.,Kahnt, J.,Engilberge, S.,Wegener, G.,Wagner, T. Crystal structure of a key enzyme for anaerobic ethane activation. Science 2021 373 118 121 6TUY 35525212 Human LSD1/CoREST bound to the quinazoline inhibitor MC4106 2020-01-08 2021-07-21 Menna, M.,Fiorentino, F.,Marrocco, B.,Lucidi, A.,Tomassi, S.,Cilli, D.,Romanenghi, M.,Cassandri, M.,Pomella, S.,Pezzella, M.,Del Bufalo, D.,Zeya Ansari, M.S.,Tomasevic, N.,Mladenovic, M.,Viviano, M.,Sbardella, G.,Rota, R.,Trisciuoglio, D.,Minucci, S.,Mattevi, A.,Rotili, D.,Mai, A. Novel non-covalent LSD1 inhibitors endowed with anticancer effects in leukemia and solid tumor cellular models. Eur.J.Med.Chem. 2022 237 114410 114410 6YQX 34271011 Crystal structure of DeNovoTIM13, a de novo designed TIM barrel 2020-04-18 2021-07-21 Romero-Romero, S.,Costas, M.,Silva Manzano, D.A.,Kordes, S.,Rojas-Ortega, E.,Tapia, C.,Guerra, Y.,Shanmugaratnam, S.,Rodriguez-Romero, A.,Baker, D.,Hocker, B.,Fernandez-Velasco, D.A. The Stability Landscape of de novo TIM Barrels Explored by a Modular Design Approach. J.Mol.Biol. 2021 433 167153 167153 6YQX 34271011 Crystal structure of DeNovoTIM13, a de novo designed TIM barrel 2020-04-18 2021-07-21 Romero-Romero, S.,Costas, M.,Silva Manzano, D.A.,Kordes, S.,Rojas-Ortega, E.,Tapia, C.,Guerra, Y.,Shanmugaratnam, S.,Rodriguez-Romero, A.,Baker, D.,Hocker, B.,Fernandez-Velasco, D.A. The Stability Landscape of de novo TIM Barrels Explored by a Modular Design Approach. J.Mol.Biol. 2021 433 167153 167153 7OND 34609782 HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye 2021-05-25 2021-07-21 Miro-Vinyals, C.,Stein, A.,Fischer, S.,Ward, T.R.,Deliz Liang, A. HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridium Dye. Chembiochem 2021 22 3398 3401 7OO4 34609782 HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye 2021-05-26 2021-07-21 Miro-Vinyals, C.,Stein, A.,Fischer, S.,Ward, T.R.,Deliz Liang, A. HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridium Dye. Chembiochem 2021 22 3398 3401 7OPS 35447555 Crystal structure of haspin in complex with ZW282 (compound 2a) 2021-06-01 2021-07-21 Zeinyeh, W.,Esvan, Y.J.,Josselin, B.,Defois, M.,Baratte, B.,Knapp, S.,Chaikuad, A.,Anizon, F.,Giraud, F.,Ruchaud, S.,Moreau, P. Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity. Eur.J.Med.Chem. 2022 236 114369 114369 7P36 X-ray structure of Lactobacillus kefir alcohol dehydrogenase (wild type) 2021-07-07 2021-07-21 Walla, B.,Bischoff, D.,Janowski, R.,von den Eichen, N.,Niessing, D.,Weuster-Botz, D. Transfer of a Rational Crystal Contact Engineering Strategy between Diverse Alcohol Dehydrogenases Crystals 2021 11 0 0 6ZRW 35323921 Crystal structure of the fungal lectin CML1 2020-07-15 2021-07-28 Bleuler-Martinez, S.,Varrot, A.,Olieric, V.,Schubert, M.,Vogt, E.,Fetz, C.,Wohlschlager, T.,Plaza, D.F.,Walti, M.,Duport, Y.,Capitani, G.,Aebi, M.,Kunzler, M. Structure-function relationship of a novel fucoside-binding fruiting body lectin from Coprinopsis cinerea exhibiting nematotoxic activity. Glycobiology 2022 32 600 615 7AEN Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside 2020-09-17 2021-07-28 Hassan, M.,Baussiere, F.,Guzelj, S.,Sundin, A.P.,Hakansson, M.,Kovacic, R.,Leffler, H.,Tomasic, T.,Anderluh, M.,Jakopin, Z.,Nilsson, U.J. Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain Acs Med.Chem.Lett. 2021 12 1745 1752 7P7Y X-ray structure of Lactobacillus kefir alcohol dehydrogenase mutant Q126K 2021-07-21 2021-07-28 Walla, B.,Bischoff, D.,Janowski, R.,von den Eichen, N.,Niessing, D.,Weuster-Botz, D. Transfer of a Rational Crystal Contact Engineering Strategy between Diverse Alcohol Dehydrogenases Crystals 2021 11 0 0 7A7H 33620196 Crystal structure of PPARgamma in complex with compound TK90 2020-08-28 2021-08-04 Hartmann, M.,Bibli, S.I.,Tews, D.,Ni, X.,Kircher, T.,Kramer, J.S.,Kilu, W.,Heering, J.,Hernandez-Olmos, V.,Weizel, L.,Scriba, G.K.E.,Krait, S.,Knapp, S.,Chaikuad, A.,Merk, D.,Fleming, I.,Fischer-Posovszky, P.,Proschak, E. Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem. 2021 64 2815 2828 7OD0 34210221 Mirolysin in complex with compound 9 2021-04-28 2021-08-04 Zak, K.M.,Bostock, M.J.,Waligorska, I.,Thogersen, I.B.,Enghild, J.J.,Popowicz, G.M.,Grudnik, P.,Potempa, J.,Ksiazek, M. Latency, thermal stability, and identification of an inhibitory compound of mirolysin, a secretory protease of the human periodontopathogen Tannerella forsythia . J Enzyme Inhib Med Chem 2021 36 1267 1281 6ZWT 36261919 Crystal structure of DNA-binding domain of OmpR of two-component system of Acinetobacter baumannii 2020-07-28 2021-08-11 Trebosc, V.,Lucchini, V.,Narwal, M.,Wicki, B.,Gartenmann, S.,Schellhorn, B.,Schill, J.,Bourotte, M.,Frey, D.,Grunberg, J.,Trauner, A.,Ferrari, L.,Felici, A.,Champion, O.L.,Gitzinger, M.,Lociuro, S.,Kammerer, R.A.,Kemmer, C.,Pieren, M. Targeting virulence regulation to disarm Acinetobacter baumannii pathogenesis. Virulence 2022 13 1868 1883 7COW 33590100 353 bp di-nucleosome harboring cohesive DNA termini with linker histone H1.0 2020-08-05 2021-08-11 Adhireksan, Z.,Sharma, D.,Lee, P.L.,Bao, Q.,Padavattan, S.,Shum, W.K.,Davey, G.E.,Davey, C.A. Engineering nucleosomes for generating diverse chromatin assemblies. Nucleic Acids Res. 2021 49 0 0 7A0J Crystal structure of the CRINKLY WD40 ectodomain from the Arabidopsis thaliana receptor kinase ACR4 2020-08-09 2021-08-18 Okuda, S.,Hothorn, L.A.,Hothorn, M. Crystal structures of Arabidopsis and Physcomitrella CR4 reveal the molecular architecture of CRINKLY4 receptor kinases. To Be Published 0 0 0 0 7A0K Crystal structure of the entire ectodomain from the Physcomitrella patens receptor kinase CR4 2020-08-09 2021-08-18 Okuda, S.,Hothorn, L.A.,Hothorn, M. Crystal structures of Arabidopsis and Physcomitrella CR4 reveal the molecular architecture of CRINKLY4 receptor kinases. To Be Published 0 0 0 0 7AYE 34599176 Crystal structure of the computationally designed chemically disruptable heterodimer LD6-MDM2 2020-11-12 2021-08-18 Shui, S.,Gainza, P.,Scheller, L.,Yang, C.,Kurumida, Y.,Rosset, S.,Georgeon, S.,Di Roberto, R.B.,Castellanos-Rueda, R.,Reddy, S.T.,Correia, B.E. A rational blueprint for the design of chemically-controlled protein switches. Nat Commun 2021 12 5754 5754 7A1V Crystal structure of YTHDF2 in complex with m1A 2020-08-14 2021-08-25 Wang, X.,Caflisch, A. Crystal structure of YTHDF2 in complex with m1A To Be Published 0 0 0 0 7AQS 33775657 Crystal structure of E. coli DPS in space group P1 2020-10-22 2021-09-01 Pipercevic, J.,Jakob, R.P.,Righetto, R.D.,Goldie, K.N.,Stahlberg, H.,Maier, T.,Hiller, S. Identification of a Dps contamination in Mitomycin-C-induced expression of Colicin Ia. Biochim Biophys Acta Biomembr 2021 1863 183607 183607 7NHI Crystal structure of the human METTL3-METTL14 complex with compound UOZ004 2021-02-10 2021-09-01 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7O08 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ADO_AB_075) 2021-03-25 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O09 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 7 (ADO_AC_074) 2021-03-25 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O0L 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) 2021-03-26 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O29 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 20 (ADO_AD_044) 2021-03-30 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O2E 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 21 (ADO_AD_089) 2021-03-30 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O2F 34431664 Crystal structure of the human METTL3-METTL14 complex bound to Compound 22 (UZH2) 2021-03-30 2021-09-01 Dolbois, A.,Bedi, R.K.,Bochenkova, E.,Muller, A.,Moroz-Omori, E.V.,Huang, D.,Caflisch, A. 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem. 2021 64 12738 12760 7O6Z 34544276 Structure of a neodymium-containing, XoxF1-type methanol dehydrogenase 2021-04-12 2021-09-01 Schmitz, R.A.,Picone, N.,Singer, H.,Dietl, A.,Seifert, K.A.,Pol, A.,Jetten, M.S.M.,Barends, T.R.M.,Daumann, L.J.,Op den Camp, H.J.M. Neodymium as Metal Cofactor for Biological Methanol Oxidation: Structure and Kinetics of an XoxF1-Type Methanol Dehydrogenase. Mbio 2021 12 0 0 7O0M Crystal structure of the human METTL3-METTL14 complex bound to Compound 9 (ADO_AD_023) 2021-03-26 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 9 (ADO_AD_023) To Be Published 0 0 0 0 7O0P Crystal structure of the human METTL3-METTL14 complex bound to Compound 10 (ADO_AD_022) 2021-03-26 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 10 (ADO_AD_022) To Be Published 0 0 0 0 7O0Q Crystal structure of the human METTL3-METTL14 complex bound to Compound 12 (ADO_AD_066) 2021-03-26 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 12 (ADO_AD_066) To Be Published 0 0 0 0 7O0R Crystal structure of the human METTL3-METTL14 complex bound to Compound 15 (ADO_AE_026) 2021-03-26 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 15 (ADO_AE_026) To Be Published 0 0 0 0 7O27 Crystal structure of the human METTL3-METTL14 complex bound to Compound 17 (ADO_AE_005) 2021-03-30 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 17 (ADO_AE_005) To Be Published 0 0 0 0 7O28 Crystal structure of the human METTL3-METTL14 complex bound to Compound 19 (ADO_AE_009) 2021-03-30 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 19 (ADO_AE_009) To Be Published 0 0 0 0 7O2H Crystal structure of the human METTL3-METTL14 complex bound to Compound 13 (ADO_AD_091) 2021-03-30 2021-09-15 Bedi, R.K.,Dolbois, A.,Caflisch, A. Crystal structure of the human METTL3-METTL14 complex bound to Compound 13 (ADO_AD_091) To Be Published 0 0 0 0 7OX7 34478654 Target-bound SpCas9 complex with TRAC chimeric RNA-DNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7OX7 34478654 Target-bound SpCas9 complex with TRAC chimeric RNA-DNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7OX9 34478654 Target-bound SpCas9 complex with AAVS1 all-RNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7OX9 34478654 Target-bound SpCas9 complex with AAVS1 all-RNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7OXA 34478654 Target-bound SpCas9 complex with AAVS1 chimeric RNA-DNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7OXA 34478654 Target-bound SpCas9 complex with AAVS1 chimeric RNA-DNA guide 2021-06-22 2021-09-15 Donohoue, P.D.,Pacesa, M.,Lau, E.,Vidal, B.,Irby, M.J.,Nyer, D.B.,Rotstein, T.,Banh, L.,Toh, M.S.,Gibson, J.,Kohrs, B.,Baek, K.,Owen, A.L.G.,Slorach, E.M.,van Overbeek, M.,Fuller, C.K.,May, A.P.,Jinek, M.,Cameron, P. Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell 2021 81 3637 0 7PL1 Crystal structure of human METTL1 bound to Sinefungin 2021-08-27 2021-09-15 Nai, F.,Flores Espinoza, M.P.,Invernizzi, A.,Vargas-Rosales, P.A.,Bobileva, O.,Herok, M.,Caflisch, A. Small-Molecule Inhibitors of the m7G-RNA Writer METTL1 Acs Bio Med Chem Au 2023 0 0 0 7BGG 34506908 Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis 2021-01-07 2021-09-22 Sartor, P.,Denkhaus, L.,Gerhardt, S.,Einsle, O.,Fetzner, S. Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol. 2021 213 107794 107794 7NDM 34506908 Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin-1(2H)-one 2021-02-02 2021-09-22 Sartor, P.,Denkhaus, L.,Gerhardt, S.,Einsle, O.,Fetzner, S. Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol. 2021 213 107794 107794 7NMK 34506908 Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound methylation product 1-methoxyquinolin-4(1H)-one 2021-02-23 2021-09-22 Sartor, P.,Denkhaus, L.,Gerhardt, S.,Einsle, O.,Fetzner, S. Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol. 2021 213 107794 107794 7PJE 34661376 Inhibiting parasite proliferation using a rationally designed anti-tubulin agent 2021-08-24 2021-09-22 Gaillard, N.,Sharma, A.,Abbaali, I.,Liu, T.,Shilliday, F.,Cook, A.D.,Ehrhard, V.,Bangera, M.,Roberts, A.J.,Moores, C.A.,Morrissette, N.,Steinmetz, M.O. Inhibiting parasite proliferation using a rationally designed anti-tubulin agent. Embo Mol Med 2021 13 0 0 7PJF 34661376 Inhibiting parasite proliferation using a rationally designed anti-tubulin agent 2021-08-24 2021-09-22 Gaillard, N.,Sharma, A.,Abbaali, I.,Liu, T.,Shilliday, F.,Cook, A.D.,Ehrhard, V.,Bangera, M.,Roberts, A.J.,Moores, C.A.,Morrissette, N.,Steinmetz, M.O. Inhibiting parasite proliferation using a rationally designed anti-tubulin agent. Embo Mol Med 2021 13 0 0 7PBI 34523783 4-ethylphenol oxidase from Gulosibacter chungangensis: isoeugenol complex 2021-08-02 2021-09-29 Alvigini, L.,Gran-Scheuch, A.,Guo, Y.,Trajkovic, M.,Saifuddin, M.,Fraaije, M.W.,Mattevi, A. Discovery, Biocatalytic Exploration and Structural Analysis of a 4-Ethylphenol Oxidase from Gulosibacter chungangensis. Chembiochem 2021 22 3225 3233 6YA9 34845372 Crystal structure of rsGCaMP in the ON state (non-illuminated) 2020-03-11 2021-10-06 Mishra, K.,Fuenzalida-Werner, J.P.,Pennacchietti, F.,Janowski, R.,Chmyrov, A.,Huang, Y.,Zakian, C.,Klemm, U.,Testa, I.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging. Nat.Biotechnol. 2021 0 0 0 7AXR 34582215 Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 2020-11-10 2021-10-06 Schaker-Hubner, L.,Warstat, R.,Ahlert, H.,Mishra, P.,Kraft, F.B.,Schliehe-Diecks, J.,Scholer, A.,Borkhardt, A.,Breit, B.,Bhatia, S.,Hugle, M.,Gunther, S.,Hansen, F.K. 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads. J.Med.Chem. 2021 64 14620 14646 7OMN 34508727 Anti-EphA1 JD1-1 VH domain 2021-05-24 2021-10-06 Nilvebrant, J.,Ereno-Orbea, J.,Gorelik, M.,Julian, M.C.,Tessier, P.M.,Julien, J.P.,Sidhu, S.S. Systematic Engineering of Optimized Autonomous Heavy-Chain Variable Domains. J.Mol.Biol. 2021 433 167241 167241 7P4V 34445335 GlnK1 from Methanothermococcus thermolithotrophicus with dADP at a resolution of 1.94 A 2021-07-13 2021-10-06 Muller, M.C.,Wagner, T. The Oxoglutarate Binding Site and Regulatory Mechanism Are Conserved in Ammonium Transporter Inhibitors GlnKs from Methanococcales . Int J Mol Sci 2021 22 0 0 7P4Y 34445335 GlnK2 from Methanothermococcus thermolithotrophicus in the apo state at a resolution of 2.3 A 2021-07-13 2021-10-06 Muller, M.C.,Wagner, T. The Oxoglutarate Binding Site and Regulatory Mechanism Are Conserved in Ammonium Transporter Inhibitors GlnKs from Methanococcales . Int J Mol Sci 2021 22 0 0 7P50 34445335 GlnK2 from Methanothermococcus thermolithotrophicus in complex with Mg-ATP and 2-oxoglutarate at a resolution of 1.16 A 2021-07-13 2021-10-06 Muller, M.C.,Wagner, T. The Oxoglutarate Binding Site and Regulatory Mechanism Are Conserved in Ammonium Transporter Inhibitors GlnKs from Methanococcales . Int J Mol Sci 2021 22 0 0 7P52 34445335 GlnK1 from Methanocaldococcus jannaschii with Mg-ATP and 2-oxoglutarate at a resolution of 1.2 A 2021-07-13 2021-10-06 Muller, M.C.,Wagner, T. The Oxoglutarate Binding Site and Regulatory Mechanism Are Conserved in Ammonium Transporter Inhibitors GlnKs from Methanococcales . Int J Mol Sci 2021 22 0 0 7R60 34582626 BTK in complex with 18A 2021-06-22 2021-10-06 Qiu, H.,Ali, Z.,Bowlan, J.,Caldwell, R.,Gardberg, A.,Glaser, N.,Goutopoulos, A.,Head, J.,Johnson, T.,Maurer, C.,Georgi, K.,Grenningloh, R.,Fang, Z.,Morandi, F.,Rohdich, F.,Schmidt, R.,Follis, A.V.,Sherer, B. Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem 2021 16 3653 3662 7R61 34582626 BTK in complex with 25A 2021-06-22 2021-10-06 Qiu, H.,Ali, Z.,Bowlan, J.,Caldwell, R.,Gardberg, A.,Glaser, N.,Goutopoulos, A.,Head, J.,Johnson, T.,Maurer, C.,Georgi, K.,Grenningloh, R.,Fang, Z.,Morandi, F.,Rohdich, F.,Schmidt, R.,Follis, A.V.,Sherer, B. Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem 2021 16 3653 3662 7AL9 33229582 human GTP cyclohydrolase I feedback regulatory protein (GFRP) in complex with phenylalanine 2020-10-06 2021-10-13 Ebenhoch, R.,Prinz, S.,Kaltwasser, S.,Mills, D.J.,Meinecke, R.,Rubbelke, M.,Reinert, D.,Bauer, M.,Weixler, L.,Zeeb, M.,Vonck, J.,Nar, H. A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I. Proc.Natl.Acad.Sci.USA 2020 117 31838 31849 7OK2 34569791 Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 2021-05-17 2021-10-13 Ryan, M.D.,Parkes, A.L.,Corbett, D.,Dickie, A.P.,Southey, M.,Andersen, O.A.,Stein, D.B.,Barbeau, O.R.,Sanzone, A.,Thommes, P.,Barker, J.,Cain, R.,Compper, C.,Dejob, M.,Dorali, A.,Etheridge, D.,Evans, S.,Faulkner, A.,Gadouleau, E.,Gorman, T.,Haase, D.,Holbrow-Wilshaw, M.,Krulle, T.,Li, X.,Lumley, C.,Mertins, B.,Napier, S.,Odedra, R.,Papadopoulos, K.,Roumpelakis, V.,Spear, K.,Trimby, E.,Williams, J.,Zahn, M.,Keefe, A.D.,Zhang, Y.,Soutter, H.T.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Deng, B.,Hunt, A.,Sigel, E.A.,Troast, D.M.,DeJonge, B.L.M. Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem. 2021 64 14377 14425 7NHG Crystal structure of the human METTL3-METTL14 complex with compound ASI_M3M_041 2021-02-10 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NHH Crystal structure of the human METTL3-METTL14 complex with compound UOZ002 2021-02-10 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NHJ Crystal structure of the human METTL3-METTL14 complex with compound DHU_M3M_154 2021-02-10 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NHV Crystal structure of the human METTL3-METTL14 complex with compound UOZ016 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NI7 Crystal structure of the human METTL3-METTL14 complex with compound UOZ031 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NI8 Crystal structure of the human METTL3-METTL14 complex with compound UOZ040a 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NI9 Crystal structure of the human METTL3-METTL14 complex with compound UOZ058 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NIA Crystal structure of the human METTL3-METTL14 complex with compound UOZ059a 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7NID Crystal structure of the human METTL3-METTL14 complex with compound UOZ078 2021-02-11 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OED Crystal structure of the human METTL3-METTL14 complex with compound UOZ019a 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEE Crystal structure of the human METTL3-METTL14 complex with compound UOZ019b 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEF Crystal structure of the human METTL3-METTL14 complex with compound UOZ038 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEG Crystal structure of the human METTL3-METTL14 complex with compound UOZ040b 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEH Crystal structure of the human METTL3-METTL14 complex with compound UOZ059b 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEI Crystal structure of the human METTL3-METTL14 complex with compound UOZ083 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEJ Crystal structure of the human METTL3-METTL14 complex with compound UOZ090 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEK Crystal structure of the human METTL3-METTL14 complex with compound UOZ091 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEL Crystal structure of the human METTL3-METTL14 complex with compound UOZ097 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OEM Crystal structure of the human METTL3-METTL14 complex with compound UOZ120 2021-05-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OQL Crystal structure of the human METTL3-METTL14 complex with compound UOZ094 2021-06-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OQO Crystal structure of the human METTL3-METTL14 complex with compound UOZ111 2021-06-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7OQP Crystal structure of the human METTL3-METTL14 complex with compound UOZ113 2021-06-03 2021-10-20 Bedi, R.K.,Huang, D.,Li, Y.,Caflisch, A. Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au 2023 0 0 0 7P87 Crystal structure of YTHDC1 with compound YLI_DC1_001 2021-07-21 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7P88 Crystal structure of YTHDC1 with compound YLI_DC1_002 2021-07-21 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7P8A Crystal structure of YTHDC1 with compound YLI_DC1_003 2021-07-21 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7P8B Crystal structure of YTHDC1 with compound YLI_DC1_006 2021-07-21 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7P8F Crystal structure of YTHDC1 with compound YLI_DC1_008 2021-07-21 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJ7 Crystal structure of YTHDC1 with compound DHU_DC1_222 2021-08-23 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJ8 Crystal structure of YTHDC1 with compound DHU_DC1_225 2021-08-23 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJ9 Crystal structure of YTHDC1 with compound DHU_DC1_232 2021-08-23 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJA Crystal structure of YTHDC1 with compound PSI_DC1_002 2021-08-23 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJB Crystal structure of YTHDC1 with compound PSI_DC1_004 2021-08-23 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJP Crystal structure of YTHDC1 with compound DHU_DC1_226 2021-08-24 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 7PJQ Crystal structure of YTHDC1 with compound T96 2021-08-24 2021-10-20 Li, Y.,Bedi, R.K.,Nai, F.,von Roten, V.,Dolbois, A.,Zalesak, F.,Nachawati, R.,Huang, D.,Caflisch, A. Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep 2022 5 100057 0 6TV7 34845372 Crystal structure of rsGCaMP in the OFF state (illuminated) 2020-01-09 2021-10-27 Mishra, K.,Fuenzalida-Werner, J.P.,Pennacchietti, F.,Janowski, R.,Chmyrov, A.,Huang, Y.,Zakian, C.,Klemm, U.,Testa, I.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging. Nat.Biotechnol. 2021 0 0 0 6ZSM 34845372 Crystal structure of rsGCaMP double mutant Ile80His/Val116Ile in the ON state (non-illuminated) 2020-07-16 2021-10-27 Mishra, K.,Fuenzalida-Werner, J.P.,Pennacchietti, F.,Janowski, R.,Chmyrov, A.,Huang, Y.,Zakian, C.,Klemm, U.,Testa, I.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging. Nat.Biotechnol. 2022 40 598 605 6ZSN 34845372 Crystal structure of rsGCaMP double mutant Ile80His/Val116Ile in the OFF state (illuminated) 2020-07-16 2021-10-27 Mishra, K.,Fuenzalida-Werner, J.P.,Pennacchietti, F.,Janowski, R.,Chmyrov, A.,Huang, Y.,Zakian, C.,Klemm, U.,Testa, I.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging. Nat.Biotechnol. 2022 40 598 605 7AUG 34845372 Crystal structure of rsGCamP1.3 in the ON state 2020-11-03 2021-10-27 Mishra, K.,Fuenzalida-Werner, J.P.,Pennacchietti, F.,Janowski, R.,Chmyrov, A.,Huang, Y.,Zakian, C.,Klemm, U.,Testa, I.,Niessing, D.,Ntziachristos, V.,Stiel, A.C. Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging. Nat.Biotechnol. 2022 40 598 605 7AQX 34731611 Co-Crystal Structure of Variant Surface Glycoprotein VSG2 in complex with Nanobody VSG2(NB9) 2020-10-23 2021-11-03 Hempelmann, A.,Hartleb, L.,van Straaten, M.,Hashemi, H.,Zeelen, J.P.,Bongers, K.,Papavasiliou, F.N.,Engstler, M.,Stebbins, C.E.,Jones, N.G. Nanobody-mediated macromolecular crowding induces membrane fission and remodeling in the African trypanosome. Cell Rep 2021 37 109923 109923 7B0V 34262643 Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one 2020-11-23 2021-11-03 Iacovino, L.G.,Pinzi, L.,Facchetti, G.,Bortolini, B.,Christodoulou, M.S.,Binda, C.,Rastelli, G.,Rimoldi, I.,Passarella, D.,Di Paolo, M.L.,Dalla Via, L. Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B. Acs Med.Chem.Lett. 2021 12 1151 1158 7B0Z 34262643 Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one 2020-11-23 2021-11-03 Iacovino, L.G.,Pinzi, L.,Facchetti, G.,Bortolini, B.,Christodoulou, M.S.,Binda, C.,Rastelli, G.,Rimoldi, I.,Passarella, D.,Di Paolo, M.L.,Dalla Via, L. Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B. Acs Med.Chem.Lett. 2021 12 1151 1158 7OTL 34765099 Structure of a psychrophilic CCA-adding enzyme crystallized by counter-diffusion 2021-06-10 2021-11-03 de Wijn, R.,Rollet, K.,Ernst, F.G.M.,Wellner, K.,Betat, H.,Morl, M.,Sauter, C. CCA-addition in the cold: Structural characterization of the psychrophilic CCA-adding enzyme from the permafrost bacterium Planococcus halocryophilus . Comput Struct Biotechnol J 2021 19 5845 5855 7OTR 34765099 Crystal structure of a psychrophilic CCA-adding enzyme determined by SAD phasing 2021-06-10 2021-11-03 de Wijn, R.,Rollet, K.,Ernst, F.G.M.,Wellner, K.,Betat, H.,Morl, M.,Sauter, C. CCA-addition in the cold: Structural characterization of the psychrophilic CCA-adding enzyme from the permafrost bacterium Planococcus halocryophilus . Comput Struct Biotechnol J 2021 19 5845 5855 7RA5 34726887 CDK2 IN COMPLEX WITH COMPOUND 4 2021-06-30 2021-11-03 Marineau, J.J.,Hamman, K.B.,Hu, S.,Alnemy, S.,Mihalich, J.,Kabro, A.,Whitmore, K.M.,Winter, D.K.,Roy, S.,Ciblat, S.,Ke, N.,Savinainen, A.,Wilsily, A.,Malojcic, G.,Zahler, R.,Schmidt, D.,Bradley, M.J.,Waters, N.J.,Chuaqui, C. Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7. J.Med.Chem. 2022 65 1458 1480 7BDU 34487762 Crystal structure of a Hsp47-collagen peptide complex 2020-12-22 2021-11-10 Abraham, E.T.,Oecal, S.,Morgelin, M.,Schmid, P.W.N.,Buchner, J.,Baumann, U.,Gebauer, J.M. Collagen's primary structure determines collagen:HSP47 complex stoichiometry. J.Biol.Chem. 2021 297 101169 101169 7BEE 34487762 Crystal structure of a Hsp47-collagen peptide complex 2020-12-23 2021-11-10 Abraham, E.T.,Oecal, S.,Morgelin, M.,Schmid, P.W.N.,Buchner, J.,Baumann, U.,Gebauer, J.M. Collagen's primary structure determines collagen:HSP47 complex stoichiometry. J.Biol.Chem. 2021 297 101169 101169 7BFI 34487762 A double-histidine mutant of HSP47 slows down client release at low pH 2021-01-03 2021-11-10 Abraham, E.T.,Oecal, S.,Morgelin, M.,Schmid, P.W.N.,Buchner, J.,Baumann, U.,Gebauer, J.M. Collagen's primary structure determines collagen:HSP47 complex stoichiometry. J.Biol.Chem. 2021 297 101169 101169 7B74 36924204 Chimeric Streptavidin With A Dimerization Domain For Artificial Transfer Hydrogenation 2020-12-09 2021-11-17 Igareta, N.V.,Tachibana, R.,Spiess, D.C.,Peterson, R.L.,Ward, T.R. Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation. Faraday Disc.Chem.Soc 2023 0 0 0 7B74 36924204 Chimeric Streptavidin With A Dimerization Domain For Artificial Transfer Hydrogenation 2020-12-09 2021-11-17 Igareta, N.V.,Tachibana, R.,Spiess, D.C.,Peterson, R.L.,Ward, T.R. Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation. Faraday Disc.Chem.Soc 2023 0 0 0 7B4T 34795280 Broadly neutralizing DARPin bnD.1 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) 2020-12-02 2021-11-24 Friedrich, N.,Stiegeler, E.,Glogl, M.,Lemmin, T.,Hansen, S.,Kadelka, C.,Wu, Y.,Ernst, P.,Maliqi, L.,Foulkes, C.,Morin, M.,Eroglu, M.,Liechti, T.,Ivan, B.,Reinberg, T.,Schaefer, J.V.,Karakus, U.,Ursprung, S.,Mann, A.,Rusert, P.,Kouyos, R.D.,Robinson, J.A.,Gunthard, H.F.,Pluckthun, A.,Trkola, A. Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun 2021 12 6705 6705 7B4V 34795280 Broadly neutralizing DARPin bnD.2 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) 2020-12-02 2021-11-24 Friedrich, N.,Stiegeler, E.,Glogl, M.,Lemmin, T.,Hansen, S.,Kadelka, C.,Wu, Y.,Ernst, P.,Maliqi, L.,Foulkes, C.,Morin, M.,Eroglu, M.,Liechti, T.,Ivan, B.,Reinberg, T.,Schaefer, J.V.,Karakus, U.,Ursprung, S.,Mann, A.,Rusert, P.,Kouyos, R.D.,Robinson, J.A.,Gunthard, H.F.,Pluckthun, A.,Trkola, A. Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun 2021 12 6705 6705 7B4W 34795280 Broadly neutralizing DARPin bnD.3 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) 2020-12-02 2021-11-24 Friedrich, N.,Stiegeler, E.,Glogl, M.,Lemmin, T.,Hansen, S.,Kadelka, C.,Wu, Y.,Ernst, P.,Maliqi, L.,Foulkes, C.,Morin, M.,Eroglu, M.,Liechti, T.,Ivan, B.,Reinberg, T.,Schaefer, J.V.,Karakus, U.,Ursprung, S.,Mann, A.,Rusert, P.,Kouyos, R.D.,Robinson, J.A.,Gunthard, H.F.,Pluckthun, A.,Trkola, A. Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun 2021 12 6705 6705 7BIK Crystal structure of YTHDF2 in complex with m6Am 2021-01-12 2021-11-24 Wang, X.,Caflisch, A. Crystal structure of YTHDF2 in complex with m6Am To Be Published 0 0 0 0 7AZ5 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 47 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZ6 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 36 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZ7 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 37 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZ8 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 43 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZC 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 22 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZD 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 20 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZE 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 18 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZF 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 8 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZG 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 4 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZK 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 35 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7AZL 34806883 DNA polymerase sliding clamp from Escherichia coli with peptide 38 bound 2020-11-16 2021-12-01 Monsarrat, C.,Compain, G.,Andre, C.,Engilberge, S.,Martiel, I.,Olieric, V.,Wolff, P.,Brillet, K.,Landolfo, M.,Silva da Veiga, C.,Wagner, J.,Guichard, G.,Burnouf, D.Y. Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp. J.Med.Chem. 2021 64 17063 17078 7B0E Crystal structure of SmbA loop deletion mutant 2020-11-19 2021-12-01 Dubey, B.N.,Shyp, V.,Jenal, U.,Schirmer, T. High-resolution crystal structure of loop deletion mutant SmbA bound to a monomeric c-di-GMP To Be Published 0 0 0 0 7DI7 Falcilysin in complex with chloroquine 2020-11-18 2021-12-01 Lin, J.Q.,El Sahili, A.,Lescar, J. Protease in complex with compound To Be Published 0 0 0 0 7DIA Falcilysin in complex with mefloquine 2020-11-18 2021-12-01 Lin, J.Q. Protease in complex with inhibitor To Be Published 0 0 0 0 7DIJ Falcilysin in complex with MK-4815 2020-11-19 2021-12-01 Lin, J.Q.,El Sahili, A.,Lescar, J. Protease in complex with inhibitor To Be Published 0 0 0 0 7ONM 34849402 Carbonic anhydrase II mutant (N67G-E69R-I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) 2021-05-25 2021-12-01 Stein, A.,Chen, D.,Igareta, N.V.,Cotelle, Y.,Rebelein, J.G.,Ward, T.R. A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci. 2021 7 1874 1884 7ONQ 34849402 Carbonic anhydrase II mutant (E69C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) 2021-05-25 2021-12-01 Stein, A.,Chen, D.,Igareta, N.V.,Cotelle, Y.,Rebelein, J.G.,Ward, T.R. A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci. 2021 7 1874 1884 7ONV 34849402 Carbonic anhydrase II mutant (I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) 2021-05-26 2021-12-01 Stein, A.,Chen, D.,Igareta, N.V.,Cotelle, Y.,Rebelein, J.G.,Ward, T.R. A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci. 2021 7 1874 1884 7OXD 34759315 Crystal structure of Scytonema hofmanni transposition protein TniQ 2021-06-22 2021-12-01 Querques, I.,Schmitz, M.,Oberli, S.,Chanez, C.,Jinek, M. Target site selection and remodelling by type V CRISPR-transposon systems. Nature 2021 599 497 502 5SB8 34788896 Tubulin-maytansinoid-3-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SB9 34788896 Tubulin-maytansinoid-4a-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SBA 34788896 Tubulin-maytansinoid-4b-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SBB 34788896 Tubulin-maytansinoid-4c-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SBC 34788896 Tubulin-maytansinoid-5a-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SBD 34788896 Tubulin-maytansinoid-5b-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 5SBE 34788896 Tubulin-maytansinoid-5c-complex 2021-07-20 2021-12-08 Marzullo, P.,Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Alvarez-Bernad, B.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Altmann, K.H.,Prota, A.E.,Diaz, J.F.,Pieraccini, S.,Passarella, D. Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders. Chemistry 2022 28 0 0 7B0W Crystal structure of the E. coli type 1 pilus assembly inhibitor FimI bound to FimC 2020-11-23 2021-12-08 Giese, C.,Puorger, C.,Ignatov, O.,Zigova, Z.,Weber, M.,Scharer, M.A.,Capitani, G.,Glockshuber, R. Comprehensive kinetic characterization of bacterial pilus rod assembly and assembly termination To Be Published 0 0 0 0 7B0X Crystal structure of the ternary complex of the E. coli type 1 pilus proteins FimC, FimI and the N-terminal domain of FimD 2020-11-23 2021-12-08 Giese, C.,Puorger, C.,Ignatov, O.,Zigova, Z.,Weber, M.,Scharer, M.A.,Capitani, G.,Glockshuber, R. Comprehensive kinetic characterization of bacterial pilus rod assembly and assembly termination To Be Published 0 0 0 0 7DNG 34795280 DARPin 63_B7 in complex with linear V3-crown (MN) peptide 2020-12-09 2021-12-15 Friedrich, N.,Stiegeler, E.,Glogl, M.,Lemmin, T.,Hansen, S.,Kadelka, C.,Wu, Y.,Ernst, P.,Maliqi, L.,Foulkes, C.,Morin, M.,Eroglu, M.,Liechti, T.,Ivan, B.,Reinberg, T.,Schaefer, J.V.,Karakus, U.,Ursprung, S.,Mann, A.,Rusert, P.,Kouyos, R.D.,Robinson, J.A.,Gunthard, H.F.,Pluckthun, A.,Trkola, A. Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun 2021 12 6705 6705 7P11 34795863 Galectin-8 N-terminal carbohydrate recognition domain in complex with quinoline D-galactal ligand 2021-07-01 2021-12-15 Hassan, M.,Baussiere, F.,Guzelj, S.,Sundin, A.P.,Hakansson, M.,Kovacic, R.,Leffler, H.,Tomasic, T.,Anderluh, M.,Jakopin, Z.,Nilsson, U.J. Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain. Acs Med.Chem.Lett. 2021 12 1745 1752 7PQS SRPK1 in complex with MSC2711186 2021-09-20 2021-12-15 Schroeder, M.,Leiendecker, M.,Knapp, S. SRPK1 in complex with MSC2711186 To Be Published 0 0 0 0 7Q1B 34936867 Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat 2021-10-18 2021-12-15 Marek, M.,Ramos-Morales, E.,Picchi-Constante, G.F.A.,Bayer, T.,Norstrom, C.,Herp, D.,Sales-Junior, P.A.,Guerra-Slompo, E.P.,Hausmann, K.,Chakrabarti, A.,Shaik, T.B.,Merz, A.,Troesch, E.,Schmidtkunz, K.,Goldenberg, S.,Pierce, R.J.,Mourao, M.M.,Jung, M.,Schultz, J.,Sippl, W.,Zanchin, N.I.T.,Romier, C. Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2. Cell Rep 2021 37 110129 110129 7DNE 34795280 DARPin 5m3_D12 in complex with V3-IY (MN) crown mimetic 2020-12-09 2021-12-22 Friedrich, N.,Stiegeler, E.,Glogl, M.,Lemmin, T.,Hansen, S.,Kadelka, C.,Wu, Y.,Ernst, P.,Maliqi, L.,Foulkes, C.,Morin, M.,Eroglu, M.,Liechti, T.,Ivan, B.,Reinberg, T.,Schaefer, J.V.,Karakus, U.,Ursprung, S.,Mann, A.,Rusert, P.,Kouyos, R.D.,Robinson, J.A.,Gunthard, H.F.,Pluckthun, A.,Trkola, A. Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun 2021 12 6705 6705 7P3A 34854379 N-terminal domain of CGI-99 2021-07-07 2021-12-22 Kroupova, A.,Ackle, F.,Asanovic, I.,Weitzer, S.,Boneberg, F.M.,Faini, M.,Leitner, A.,Chui, A.,Aebersold, R.,Martinez, J.,Jinek, M. Molecular architecture of the human tRNA ligase complex. Elife 2021 10 0 0 7P3B 34854379 Human RNA ligase RTCB in complex with GMP and Co(II) 2021-07-07 2021-12-22 Kroupova, A.,Ackle, F.,Asanovic, I.,Weitzer, S.,Boneberg, F.M.,Faini, M.,Leitner, A.,Chui, A.,Aebersold, R.,Martinez, J.,Jinek, M. Molecular architecture of the human tRNA ligase complex. Elife 2021 10 0 0 7PQF 34948248 Crystal structure of Campylobacter jejuni DsbA2 2021-09-17 2021-12-29 Banas, A.M.,Bocian-Ostrzycka, K.M.,Dunin-Horkawicz, S.,Ludwiczak, J.,Wilk, P.,Orlikowska, M.,Wyszynska, A.,Dabrowska, M.,Plichta, M.,Spodzieja, M.,Polanska, M.A.,Malinowska, A.,Jagusztyn-Krynicka, E.K. Interplay between DsbA1, DsbA2 and C8J_1298 Periplasmic Oxidoreductases of Campylobacter jejuni and Their Impact on Bacterial Physiology and Pathogenesis. Int J Mol Sci 2021 22 0 0 7NDX 35063133 Crystal structure of the human HSP40 DNAJB1-CTDs in complex with a peptide of NudC 2021-02-02 2022-01-19 Biebl, M.M.,Delhommel, F.,Faust, O.,Zak, K.M.,Agam, G.,Guo, X.,Muhlhofer, M.,Dahiya, V.,Hillebrand, D.,Popowicz, G.M.,Kampmann, M.,Lamb, D.C.,Rosenzweig, R.,Sattler, M.,Buchner, J. NudC guides client transfer between the Hsp40/70 and Hsp90 chaperone systems. Mol.Cell 2022 82 555 0 7NTO 35070167 The structure of RRM domain of human TRMT2A at 1.23 A resolution 2021-03-10 2022-01-19 Margreiter, M.A.,Witzenberger, M.,Wasser, Y.,Davydova, E.,Janowski, R.,Metz, J.,Habib, P.,Sahnoun, S.E.M.,Sobisch, C.,Poma, B.,Palomino-Hernandez, O.,Wagner, M.,Carell, T.,Jon Shah, N.,Schulz, J.B.,Niessing, D.,Voigt, A.,Rossetti, G. Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death. Comput Struct Biotechnol J 2022 20 443 458 7QGP STK10 (LOK) bound to Macrocycle CKJB51 2021-12-09 2022-01-26 Schroeder, M.,Berger, B.T.,Kraemer, A.,Kurz, C.G.,Amrhein, J.A.,Hanke, T.,Knapp, S.,Structural Genomics Consortium (SGC) STK10 bound to CKJB51 To Be Published 0 0 0 0 7NT4 35021060 X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor 2021-03-09 2022-02-02 Napolitano, V.,Dabrowska, A.,Schorpp, K.,Mourao, A.,Barreto-Duran, E.,Benedyk, M.,Botwina, P.,Brandner, S.,Bostock, M.,Chykunova, Y.,Czarna, A.,Dubin, G.,Frohlich, T.,Holscher, M.,Jedrysik, M.,Matsuda, A.,Owczarek, K.,Pachota, M.,Plettenburg, O.,Potempa, J.,Rothenaigner, I.,Schlauderer, F.,Slysz, K.,Szczepanski, A.,Greve-Isdahl Mohn, K.,Blomberg, B.,Sattler, M.,Hadian, K.,Popowicz, G.M.,Pyrc, K. Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses. Cell Chem Biol 2022 29 774 0 7OJE 35058438 Crystal structure of the covalent complex between Tribolium castaneum deubiquitinase ZUP and Ubiquitin-PA 2021-05-14 2022-02-02 Hermanns, T.,Pichlo, C.,Baumann, U.,Hofmann, K. A structural basis for the diverse linkage specificities within the ZUFSP deubiquitinase family. Nat Commun 2022 13 401 401 7QJJ 35001872 X-Ray Structure of a Mn2+ soak of EleNRMT in complex with two Nanobodies at 4.6A 2021-12-16 2022-02-02 Ramanadane, K.,Straub, M.S.,Dutzler, R.,Manatschal, C. Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family. Elife 2022 11 0 0 7PI7 35177602 PfCyRPA bound to monoclonal antibody Cy.002 Fab fragment 2021-08-19 2022-02-09 Ragotte, R.J.,Pulido, D.,Lias, A.M.,Quinkert, D.,Alanine, D.G.W.,Jamwal, A.,Davies, H.,Nacer, A.,Lowe, E.D.,Grime, G.W.,Illingworth, J.J.,Donat, R.F.,Garman, E.F.,Bowyer, P.W.,Higgins, M.K.,Draper, S.J. Heterotypic interactions drive antibody synergy against a malaria vaccine candidate. Nat Commun 2022 13 933 933 7QU0 35234147 X-ray structure of FAD domain of NqrF of Klebsiella pneumoniae 2022-01-17 2022-02-09 Kaminski, J.W.,Vera, L.,Stegmann, D.P.,Vering, J.,Eris, D.,Smith, K.M.L.,Huang, C.Y.,Meier, N.,Steuber, J.,Wang, M.,Fritz, G.,Wojdyla, J.A.,Sharpe, M.E. Fast fragment- and compound-screening pipeline at the Swiss Light Source. Acta Crystallogr D Struct Biol 2022 78 328 336 7QU3 35234147 X-ray structure of FAD domain of NqrF of Pseudomonas aeruginosa 2022-01-17 2022-02-09 Kaminski, J.W.,Vera, L.,Stegmann, D.P.,Vering, J.,Eris, D.,Smith, K.M.L.,Huang, C.Y.,Meier, N.,Steuber, J.,Wang, M.,Fritz, G.,Wojdyla, J.A.,Sharpe, M.E. Fast fragment- and compound-screening pipeline at the Swiss Light Source. Acta Crystallogr D Struct Biol 2022 78 328 336 7QU5 35234147 X-ray structure of FAD domain of NqrF of Pseudomonas aeruginosa 2022-01-17 2022-02-09 Kaminski, J.W.,Vera, L.,Stegmann, D.P.,Vering, J.,Eris, D.,Smith, K.M.L.,Huang, C.Y.,Meier, N.,Steuber, J.,Wang, M.,Fritz, G.,Wojdyla, J.A.,Sharpe, M.E. Fast fragment- and compound-screening pipeline at the Swiss Light Source. Acta Crystallogr D Struct Biol 2022 78 328 336 7E50 34800067 Crystal structure of human microplasmin in complex with kazal-type inhibitor AaTI 2021-02-16 2022-02-16 Walvekar, V.A.,Ramesh, K.,Jobichen, C.,Kannan, M.,Sivaraman, J.,Kini, R.M.,Mok, Y.K. Crystal structure of Aedes aegypti trypsin inhibitor in complex with mu-plasmin reveals role for scaffold stability in Kazal-type serine protease inhibitor. Protein Sci. 2022 31 470 484 7ODK 35169143 Plant peptide hormone receptor H1 2021-04-29 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7ODV 35169143 Plant peptide hormone receptor complex H1LS1 2021-04-30 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7OGO 35169143 Plant peptide hormone receptor H1I1S1 2021-05-07 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7OGQ 35169143 Plant peptide hormone receptor H1I2S1 2021-05-07 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7OGU 35169143 Plant peptide hormone receptor complex H1C9S1 2021-05-07 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7OGZ 35169143 Plant peptide hormone receptor complex H1L3S1 2021-05-07 2022-02-16 Roman, A.O.,Jimenez-Sandoval, P.,Augustin, S.,Broyart, C.,Hothorn, L.A.,Santiago, J. HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides. Nat Commun 2022 13 876 876 7VB4 35037043 A crystal structure of alphavirus nonstructural protein 4 (nsP4) reveals an intrinsically dynamic RNA-dependent RNA polymerase 2021-08-30 2022-02-16 Tan, Y.B.,Lello, L.S.,Liu, X.,Law, Y.S.,Kang, C.,Lescar, J.,Zheng, J.,Merits, A.,Luo, D. Crystal structures of alphavirus nonstructural protein 4 (nsP4) reveal an intrinsically dynamic RNA-dependent RNA polymerase fold. Nucleic Acids Res. 2022 50 1000 1016 7YX6 36110386 Crystal structure of YTHDF2 with compound YLI_DF_027 2022-02-15 2022-02-23 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7BKR Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector 2021-01-17 2022-03-02 Engilberge, S.,Huang, C.-Y.,Smith, K.M.L.,Eris, D.,Wojdyla, J.A.,Olieric, V.,Leonarski, F.,Sharpe, M.,Wang, M. Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector To Be Published 0 0 0 0 7BKY Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector 2021-01-17 2022-03-02 Engilberge, S.,Huang, C.-Y.,Smith, K.M.L.,Eris, D.,Wojdyla, J.A.,Olieric, V.,Leonarski, F.,Sharpe, M.,Wang, M. Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector To Be Published 0 0 0 0 7BKZ Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector 2021-01-17 2022-03-02 Engilberge, S.,Huang, C.-Y.,Smith, K.M.L.,Eris, D.,Wojdyla, J.A.,Olieric, V.,Leonarski, F.,Sharpe, M.,Wang, M. Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector To Be Published 0 0 0 0 7NDF 36223470 Crystal structure of nanobody Nb_MsbA#1 in complex with the nucleotide binding domain of MsbA 2021-02-01 2022-03-02 Galazzo, L.,Meier, G.,Januliene, D.,Parey, K.,De Vecchis, D.,Striednig, B.,Hilbi, H.,Schafer, L.V.,Kuprov, I.,Moeller, A.,Bordignon, E.,Seeger, M.A. The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells. Sci Adv 2022 8 0 0 7NFZ Crystal structure of haloalkane dehalogenase LinB57 mutant (H272F) from Sphingobium japonicum UT26 2021-02-08 2022-03-02 Marek, M.,Damborsky, J. Crystal structure of haloalkane dehalogenase LinB57 mutant (H272F) from Sphingobium japonicum UT26 To Be Published 0 0 0 0 7NKW Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector 2021-02-19 2022-03-02 Engilberge, S.,Huang, C.-Y.,Smith, K.M.L.,Eris, D.,Wojdyla, J.A.,Olieric, V.,Leonarski, F.,Sharpe, M.,Wang, M. Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector To Be Published 0 0 0 0 7R5F 36110386 Crystal structure of YTHDF2 with compound YLI_DF_012 2022-02-10 2022-03-02 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7R5L 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_015 2022-02-10 2022-03-02 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7YXE 36110386 Crystal structure of YTHDF2 with compound ZA_143 2022-02-15 2022-03-02 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7PO6 35166835 Xist (m6A)UCG tetraloop RNA bound to the YTH domain of YTHDC1 2021-09-08 2022-03-16 Jones, A.N.,Tikhaia, E.,Mourao, A.,Sattler, M. Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1. Nucleic Acids Res. 2022 50 2350 2362 7PUJ 35241669 Crystal structure of Endoglycosidase E GH18 domain from Enterococcus faecalis 2021-09-30 2022-03-16 Garcia-Alija, M.,Du, J.J.,Ordonez, I.,Diz-Vallenilla, A.,Moraleda-Montoya, A.,Sultana, N.,Huynh, C.G.,Li, C.,Donahue, T.C.,Wang, L.X.,Trastoy, B.,Sundberg, E.J.,Guerin, M.E. Mechanism of cooperative N-glycan processing by the multi-modular endoglycosidase EndoE. Nat Commun 2022 13 1137 1137 7R5W 36110386 Crystal structure of YTHDF2 with compound YLI_DF_029 2022-02-11 2022-03-16 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7YWB 36110386 Crystal structure of YTHDF2 in complex with N6-Methyladenine 2022-02-12 2022-03-16 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z26 36110386 Crystal structure of YTHDF2 YTH domain in complex with m6A RNA 2022-02-25 2022-03-16 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z4U 36110386 Crystal structure of YTHDF2 with compound YLI_DF_028 2022-03-04 2022-03-16 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7NPA 36658338 Crystal structure of the Coenzyme F420-dependent sulfite reductase from Methanothermococcus thermolithotrophicus at 1.55-A resolution 2021-02-26 2022-03-23 Jespersen, M.,Pierik, A.J.,Wagner, T. Structures of the sulfite detoxifying F 420 -dependent enzyme from Methanococcales. Nat.Chem.Biol. 2023 0 0 0 7Z67 Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with a adenosine nucleotide analog. 2022-03-11 2022-03-23 Pesquera, M.,Martinez, J.,Wang, K.,Hofmann, M.,Loubery, S.,Steensma, P.,Hothorn, M.,Fitzpatrick, T.B. Structural and biological insight into the plant unique multimodular triphosphosphate tunnel metalloenzymes of Arabidopsis thaliana To Be Published 0 0 0 0 7Z7F 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_005 2022-03-15 2022-03-23 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z8P 36110386 Crystal structure of YTHDF2 with compound ZA_166 2022-03-18 2022-03-30 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z8W 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_018 2022-03-18 2022-03-30 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z92 36110386 Crystal structure of YTHDF2 with compound YLI_DF_024 2022-03-19 2022-03-30 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z93 36110386 Crystal structure of YTHDF2 with compound YLI_DF_022 2022-03-19 2022-03-30 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7P1C 34937193 Crystal structure of E.coli BamA beta-barrel in complex with darobactin B 2021-07-01 2022-04-06 Bohringer, N.,Green, R.,Liu, Y.,Mettal, U.,Marner, M.,Modaresi, S.M.,Jakob, R.P.,Wuisan, Z.G.,Maier, T.,Iinishi, A.,Hiller, S.,Lewis, K.,Schaberle, T.F. Mutasynthetic Production and Antimicrobial Characterization of Darobactin Analogs. Microbiol Spectr 2021 9 0 0 7P8S 35311641 Crystal Structure of leukotoxin LukE from Staphylococcus aureus at 1.9 Angstrom resolution 2021-07-23 2022-04-06 Lambey, P.,Otun, O.,Cong, X.,Hoh, F.,Brunel, L.,Verdie, P.,Grison, C.M.,Peysson, F.,Jeannot, S.,Durroux, T.,Bechara, C.,Granier, S.,Leyrat, C. Structural insights into recognition of chemokine receptors by Staphylococcus aureus leukotoxins. Elife 2022 11 0 0 7P8T 35311641 Crystal Structure of leukotoxin LukE from Staphylococcus aureus at 1.5 Angstrom resolution 2021-07-23 2022-04-06 Lambey, P.,Otun, O.,Cong, X.,Hoh, F.,Brunel, L.,Verdie, P.,Grison, C.M.,Peysson, F.,Jeannot, S.,Durroux, T.,Bechara, C.,Granier, S.,Leyrat, C. Structural insights into recognition of chemokine receptors by Staphylococcus aureus leukotoxins. Elife 2022 11 0 0 7Z66 Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with inorganic phosphate and citric acid. 2022-03-11 2022-04-06 Pesquera, M.,Martinez, J.,Wang, K.,Hofmann, M.,Loubery, S.,Steensma, P.,Hothorn, M.,Fitzpatrick, T.B. Structural and biological insight into the plant unique multimodular triphosphosphate tunnel metalloenzymes of Arabidopsis thaliana To Be Published 0 0 0 0 7Z8X 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_017 2022-03-18 2022-04-06 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7P7G 35353987 Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 2 and 3 2021-07-19 2022-04-13 Cullati, S.N.,Chaikuad, A.,Chen, J.S.,Gebel, J.,Tesmer, L.,Zhubi, R.,Navarrete-Perea, J.,Guillen, R.X.,Gygi, S.P.,Hummer, G.,Dotsch, V.,Knapp, S.,Gould, K.L. Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes. Mol.Cell 2022 82 2006 0 7P0V 35101980 Crystal structure of human SF3A1 ubiquitin-like domain in complex with U1 snRNA stem-loop 4 2021-06-30 2022-04-20 de Vries, T.,Martelly, W.,Campagne, S.,Sabath, K.,Sarnowski, C.P.,Wong, J.,Leitner, A.,Jonas, S.,Sharma, S.,Allain, F.H. Sequence-specific RNA recognition by an RGG motif connects U1 and U2 snRNP for spliceosome assembly. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7PC3 35362473 The second PDZ domain of DLG1 complexed with the PDZ-binding motif of HTLV1-TAX1 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PC4 35362473 The PDZ domain of SNTB1 complexed with the PDZ-binding motif of HTLV1-TAX1 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PC5 35362473 The third PDZ domain of PDZD7 complexed with the PDZ-binding motif of EXOC4 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PC7 35362473 The PDZ domain of SNTG1 complexed with the acetylated PDZ-binding motif of PTEN 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PC8 35362473 The PDZ domain of SNTG1 complexed with the phosphomimetic mutant PDZ-binding motif of RSK1 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PC9 35362473 The PDZ domain of SYNJ2BP complexed with the PDZ-binding motif of HTLV1-TAX1 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7PCB 35362473 The PDZ domain of SNX27 fused with ANXA2 2021-08-03 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7QQL 35362473 The PDZ domain of SNTG2 complexed with the phosphorylated PDZ-binding motif of RSK1 2022-01-10 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7QQM 35362473 The PDZ domain of LRRC7 fused with ANXA2 2022-01-10 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7QQN 35362473 The PDZ domain of SNTG1 complexed with the acetylated PDZ-binding motif of TRPV3 2022-01-10 2022-04-20 Cousido-Siah, A.,Carneiro, L.,Kostmann, C.,Ecsedi, P.,Nyitray, L.,Trave, G.,Gogl, G. A scalable strategy to solve structures of PDZ domains and their complexes. Acta Crystallogr D Struct Biol 2022 78 509 516 7ZG4 36110386 Crystal structure of YTHDF2 with compound YLI_DF_042 2022-04-01 2022-04-20 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 5SB3 35404502 Tubulin-todalam-4-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB3 35404502 Tubulin-todalam-4-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB4 35404502 Tubulin-todalam-8-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB4 35404502 Tubulin-todalam-8-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB5 35404502 Tubulin-todalam-9-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB5 35404502 Tubulin-todalam-9-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB6 35404502 Tubulin-todalam-10-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB6 35404502 Tubulin-todalam-10-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB7 35404502 Tubulin-todalam-18-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 5SB7 35404502 Tubulin-todalam-18-complex 2021-07-08 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7Z7D 35404502 Tubulin-Todalam-Vinblastine-complex 2022-03-15 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7Z7D 35404502 Tubulin-Todalam-Vinblastine-complex 2022-03-15 2022-04-27 Muhlethaler, T.,Milanos, L.,Ortega, J.A.,Blum, T.B.,Gioia, D.,Roy, B.,Prota, A.E.,Cavalli, A.,Steinmetz, M.O. Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7ZJR X-ray structure of the periplasmic region of PilJ from P. aeruginosa 2022-04-11 2022-04-27 Pierrat, X.,Pojer, F.,Persat, A. X-ray structure of the periplasmic region of PilJ from P. aeruginosa To Be Published 0 0 0 0 7Q3A 35470425 Crystal structure of MAB_4324 a tandem repeat GNAT from Mycobacterium abscessus 2021-10-27 2022-05-04 Alsarraf, H.M.A.B.,Ung, K.L.,Johansen, M.D.,Dimon, J.,Olieric, V.,Kremer, L.,Blaise, M. Biochemical, structural, and functional studies reveal that MAB_4324c from Mycobacterium abscessus is an active tandem repeat N-acetyltransferase. Febs Lett. 2022 596 1516 1532 7QRV 36381143 Crystal structure of NHL domain of TRIM2 (full C-terminal) 2022-01-12 2022-05-04 Chaikuad, A.,Zhubi, R.,Tredup, C.,Knapp, S. Comparative structural analyses of the NHL domains from the human E3 ligase TRIM-NHL family. Iucrj 2022 9 720 727 7QRX 36381143 Crystal structure of NHL domain of TRIM71 2022-01-12 2022-05-04 Chaikuad, A.,Zhubi, R.,Tredup, C.,Knapp, S. Comparative structural analyses of the NHL domains from the human E3 ligase TRIM-NHL family. Iucrj 2022 9 720 727 7QS2 Crystal structure of B30.2 PRYSPRY domain of TRIM15 2022-01-12 2022-05-04 Chaikuad, A.,Zhubi, R.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of B30.2 PRYSPRY domain of TRIM15 To Be Published 0 0 0 0 7Z0N 35440138 Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators 2022-02-23 2022-05-04 Clark, J.M.,Salgado-Polo, F.,Macdonald, S.J.F.,Barrett, T.N.,Perrakis, A.,Jamieson, C. Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J.Med.Chem. 2022 65 6338 6351 7Z5G 35482892 human apo MATCAP 2022-03-09 2022-05-11 Landskron, L.,Bak, J.,Adamopoulos, A.,Kaplani, K.,Moraiti, M.,van den Hengel, L.G.,Song, J.Y.,Bleijerveld, O.B.,Nieuwenhuis, J.,Heidebrecht, T.,Henneman, L.,Moutin, M.J.,Barisic, M.,Taraviras, S.,Perrakis, A.,Brummelkamp, T.R. Posttranslational modification of microtubules by the MATCAP detyrosinase. Science 2022 376 0 0 7Z5H 35482892 human Zn MATCAP 2022-03-09 2022-05-11 Landskron, L.,Bak, J.,Adamopoulos, A.,Kaplani, K.,Moraiti, M.,van den Hengel, L.G.,Song, J.Y.,Bleijerveld, O.B.,Nieuwenhuis, J.,Heidebrecht, T.,Henneman, L.,Moutin, M.J.,Barisic, M.,Taraviras, S.,Perrakis, A.,Brummelkamp, T.R. Posttranslational modification of microtubules by the MATCAP detyrosinase. Science 2022 376 0 0 7P4F 35300078 Crystal Structure of Monoamine Oxidase B in complex with inhibitor 1 2021-07-11 2022-05-18 Ekstrom, F.,Gottinger, A.,Forsgren, N.,Catto, M.,Iacovino, L.G.,Pisani, L.,Binda, C. Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett. 2022 13 499 506 7P4G 35398441 Rabbit Muscle L-lactate dehydrogenase in complex with citrate 2021-07-11 2022-05-18 Iacovino, L.G.,Rossi, M.,Di Stefano, G.,Rossi, V.,Binda, C.,Brigotti, M.,Tomaselli, F.,Pasti, A.P.,Dal Piaz, F.,Cerini, S.,Hochkoeppler, A. Allosteric transitions of rabbit skeletal muscle lactate dehydrogenase induced by pH-dependent dissociation of the tetrameric enzyme. Biochimie 2022 199 23 35 7P4H 35300078 Crystal Structure of Monoamine Oxidase B in complex with inhibitor (+)-2 2021-07-11 2022-05-18 Ekstrom, F.,Gottinger, A.,Forsgren, N.,Catto, M.,Iacovino, L.G.,Pisani, L.,Binda, C. Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett. 2022 13 499 506 7Q0U 35486702 Lysozyme soaked with V(IV)OSO4 and bipy 2021-10-16 2022-05-25 Santos, M.F.A.,Sciortino, G.,Correia, I.,Fernandes, A.C.P.,Santos-Silva, T.,Pisanu, F.,Garribba, E.,Costa Pessoa, J. Binding of V IV O 2+ , V IV OL, V IV OL 2 and V V O 2 L Moieties to Proteins: X-ray/Theoretical Characterization and Biological Implications. Chemistry 2022 28 0 0 7OMD Crystal structure of azacoelenterazine-bound Renilla reniformis luciferase variant RLuc8-D162A 2021-05-21 2022-06-01 Schenkmayerova, A.,Toul, M.,Pluskal, D.,Baatallah, R.,Gagnot, G.,Pinto, G.P.,Santana, V.T.,Stuchla, M.,Neugebauer, P.,Chaiyen, P.,Damborsky, J.,Bednar, D.,Janin, Y.L.,Prokop, Z.,Marek, M. Catalytic mechanism for Renilla-type luciferases Nat Catal 2023 0 0 0 7OME Azacoelenterazine-bound Renilla-type engineered ancestral luciferase variant (AncFT7) 2021-05-21 2022-06-01 Schenkmayerova, A.,Janin, Y.,Damborsky, J.,Marek, M. Structural and chemical basis of the Renilla-type bioluminescence To Be Published 0 0 0 0 7OMO Crystal structure of coelenteramine-bound Renilla reniformis luciferase RLuc8-D120A variant 2021-05-24 2022-06-01 Schenkmayerova, A.,Toul, M.,Pluskal, D.,Baatallah, R.,Gagnot, G.,Pinto, G.P.,Santana, V.T.,Stuchla, M.,Neugebauer, P.,Chaiyen, P.,Damborsky, J.,Bednar, D.,Janin, Y.L.,Prokop, Z.,Marek, M. Catalytic mechanism for Renilla-type luciferases Nat Catal 2023 0 0 0 7OMR Crystal structure of coelenteramide-bound Renilla reniformis luciferase RLuc8-D162A variant 2021-05-24 2022-06-01 Schenkmayerova, A.,Toul, M.,Pluskal, D.,Baatallah, R.,Gagnot, G.,Pinto, G.P.,Santana, V.T.,Stuchla, M.,Neugebauer, P.,Chaiyen, P.,Damborsky, J.,Bednar, D.,Janin, Y.L.,Prokop, Z.,Marek, M. Catalytic mechanism for Renilla-type luciferases Nat Catal 2023 0 0 0 7P8P 35522782 Crystal structure of Fhit covalently bound to a nucleotide 2021-07-23 2022-06-01 Herzog, D.,Jansen, J.,Missun, M.,Diederichs, K.,Stengel, F.,Marx, A. Chemical Proteomics of the Tumor Suppressor Fhit Covalently Bound to the Cofactor Ap 3 A Elucidates Its Inhibitory Action on Translation. J.Am.Chem.Soc. 2022 144 8613 8623 7VQU 35586426 Crystal structure of LSD1 in complex with compound S1427 2021-10-20 2022-06-01 Koda, Y.,Sato, S.,Yamamoto, H.,Niwa, H.,Watanabe, H.,Watanabe, C.,Sato, T.,Nakamura, K.,Tanaka, A.,Shirouzu, M.,Honma, T.,Fukami, T.,Koyama, H.,Umehara, T. Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. Acs Med.Chem.Lett. 2022 13 848 854 7ZYU 35476995 HDAC6 ZnF domain inhibitor - DARPin (Designed Ankyrin repeat protein) F10 2022-05-25 2022-06-01 Wang, L.,Moreira, E.A.,Kempf, G.,Miyake, Y.,Oliveira Esteves, B.I.,Fahmi, A.,Schaefer, J.V.,Dreier, B.,Yamauchi, Y.,Alves, M.P.,Pluckthun, A.,Matthias, P. Disrupting the HDAC6-ubiquitin interaction impairs infection by influenza and Zika virus and cellular stress pathways. Cell Rep 2022 39 110736 110736 7NRU 35601959 Structure of a natural chimera of meningococcal factor H binding protein belonging to NL096 strain 2021-03-04 2022-06-08 Veggi, D.,Malito, E.,Lo Surdo, P.,Pansegrau, W.,Rippa, V.,Wahome, N.,Savino, S.,Masignani, V.,Pizza, M.,Bottomley, M.J. Structural characterization of a cross-protective natural chimera of factor H binding protein from meningococcal serogroup B strain NL096. Comput Struct Biotechnol J 2022 20 2070 2081 7ZXZ dithiol-ligand bound to streptavidin 2022-05-23 2022-06-15 Igareta, N.V.,Ward, T.R. dithiol-ligand bound to streptavidin To Be Published 0 0 0 0 7OT4 Crystal structure of MsrA variant C198C206 from Escherichia coli, oxidized 2021-06-09 2022-06-22 Napolitano, S.,Glockshuber, R. Exploring the unique mechanism of methionine sulphoxide reduction by Escherichia coli To Be Published 0 0 0 0 7QQA MgADP-bound Fe protein of the iron-only nitrogenase from Azotobacter vinelandii 2022-01-07 2022-06-22 Trncik, C.,Mueller, T.,Franke, P.,Einsle, O. MgADP-bound Fe protein of the iron-only nitrogenase from Azotobacter vinelandii Journal of Inorganic Biochemis 2022 227 0 0 7WYL 35702321 Structure of the EV71 3Cpro with 337 inhibitor 2022-02-16 2022-06-22 Qin, B.,Craven, G.B.,Hou, P.,Chesti, J.,Lu, X.,Child, E.S.,Morgan, R.M.L.,Niu, W.,Zhao, L.,Armstrong, A.,Mann, D.J.,Cui, S. Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B 2022 12 3924 3933 7Z54 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_006 2022-03-07 2022-06-22 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z5M 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_008 2022-03-09 2022-06-22 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7Z7B 36110386 Crystal structure of YTHDF2 with compound YLI_DC1_003 2022-03-15 2022-06-22 Nai, F.,Nachawati, R.,Zalesak, F.,Wang, X.,Li, Y.,Caflisch, A. Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett. 2022 13 1500 1509 7E6V 35793627 The crystal structure of foot-and-mouth disease virus(FMDV) 2C protein 97-318aa 2021-02-24 2022-06-29 Zhang, C.,Yang, F.,Wojdyla, J.A.,Qin, B.,Zhang, W.,Zheng, M.,Cao, W.,Wang, M.,Gao, X.,Zheng, H.,Cui, S. An anti-picornaviral strategy based on the crystal structure of foot-and-mouth disease virus 2C protein. Cell Rep 2022 40 111030 111030 7L5O Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK 2020-12-22 2022-06-29 Owens, T.D. The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases To Be Published 0 0 0 0 7L5P Crystal structure of the covalently bonded complex of rilzabrutinib with BTK 2020-12-22 2022-06-29 Owens, T.D. The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases To Be Published 0 0 0 0 7QYH 35712895 Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor 2022-01-28 2022-06-29 Bobrovs, R.,Basens, E.E.,Drunka, L.,Kanepe, I.,Matisone, S.,Velins, K.K.,Andrianov, V.,Leitis, G.,Zelencova-Gopejenko, D.,Rasina, D.,Jirgensons, A.,Jaudzems, K. Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials. J.Chem.Inf.Model. 2022 62 3263 3273 7N93 34596404 P70 S6K1 IN COMPLEX WITH MSC2363318A-1 2021-06-16 2022-07-06 DeSelm, L.,Huck, B.,Lan, R.,Neagu, C.,Potnick, J.,Xiao, Y.,Chen, X.,Jones, R.,Richardson, T.E.,Heasley, B.H.,Haxell, T.,Moore, J.,Tian, H.,Georgi, K.,Rohdich, F.,Sutton, A.,Johnson, T.,Mochalkin, I.,Jackson, J.,Lin, J.,Crowley, L.,Machl, A.,Clark, A.,Wilker, E.,Sherer, B.,Goutopoulos, A. Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem. 2021 64 14603 14619 7P4E 34818007 Crystal structure of PPARgamma in complex with compound FL217 2021-07-11 2022-07-06 Lillich, F.F.,Willems, S.,Ni, X.,Kilu, W.,Borkowsky, C.,Brodsky, M.,Kramer, J.S.,Brunst, S.,Hernandez-Olmos, V.,Heering, J.,Schierle, S.,Kestner, R.I.,Mayser, F.M.,Helmstadter, M.,Gobel, T.,Weizel, L.,Namgaladze, D.,Kaiser, A.,Steinhilber, D.,Pfeilschifter, W.,Kahnt, A.S.,Proschak, A.,Chaikuad, A.,Knapp, S.,Merk, D.,Proschak, E. Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors. J.Med.Chem. 2021 64 17259 17276 7ZV3 35758198 Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472 2022-05-13 2022-07-06 Rohrig, U.F.,Majjigapu, S.R.,Vogel, P.,Reynaud, A.,Pojer, F.,Dilek, N.,Reichenbach, P.,Ascencao, K.,Irving, M.,Coukos, G.,Michielin, O.,Zoete, V. Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. J Enzyme Inhib Med Chem 2022 37 1773 1811 7P0K 34662125 Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand 2021-06-29 2022-07-13 Deng, X.,Salgado-Polo, F.,Shao, T.,Xiao, Z.,Van, R.,Chen, J.,Rong, J.,Haider, A.,Shao, Y.,Josephson, L.,Perrakis, A.,Liang, S.H. Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands J Med Chem 2021 64 15053 15068 7ZOF Streptavidin Iron-Porphyrin 2022-04-25 2022-07-13 Igareta, N.V. Streptavidin Iron-Porphyrin To Be Published 0 0 0 0 7QP2 35666572 1-deazaguanosine modified-RNA Sarcin Ricin Loop 2021-12-30 2022-07-20 Bereiter, R.,Renard, E.,Breuker, K.,Kreutz, C.,Ennifar, E.,Micura, R. 1-Deazaguanosine-Modified RNA: The Missing Piece for Functional RNA Atomic Mutagenesis. J.Am.Chem.Soc. 2022 144 10344 10352 7P4U 36596691 Crystal structure of PqsR (MvfR) ligand-binding domain in complex with 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE 2021-07-13 2022-07-27 Hamed, M.M.,Abdelsamie, A.S.,Rox, K.,Schutz, C.,Kany, A.M.,Rohrig, T.,Schmelz, S.,Blankenfeldt, W.,Arce-Rodriguez, A.,Borrero-de Acuna, J.M.,Jahn, D.,Rademacher, J.,Ringshausen, F.C.,Cramer, N.,Tummler, B.,Hirsch, A.K.H.,Hartmann, R.W.,Empting, M. Towards Translation of PqsR Inverse Agonists: From In Vitro Efficacy Optimization to In Vivo Proof-of-Principle. Adv Sci 2023 10 0 0 7P57 36943866 VSG2 mutant structure lacking the calcium binding pocket 2021-07-14 2022-07-27 Gkeka, A.,Aresta-Branco, F.,Triller, G.,Vlachou, E.P.,van Straaten, M.,Lilic, M.,Olinares, P.D.B.,Perez, K.,Chait, B.T.,Blatnik, R.,Ruppert, T.,Verdi, J.P.,Stebbins, C.E.,Papavasiliou, F.N. Immunodominant surface epitopes power immune evasion in the African trypanosome. Cell Rep 2023 42 112262 112262 7P59 36943866 Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) with two O-linked post-translational modifications 2021-07-14 2022-07-27 Gkeka, A.,Aresta-Branco, F.,Triller, G.,Vlachou, E.P.,van Straaten, M.,Lilic, M.,Olinares, P.D.B.,Perez, K.,Chait, B.T.,Blatnik, R.,Ruppert, T.,Verdi, J.P.,Stebbins, C.E.,Papavasiliou, F.N. Immunodominant surface epitopes power immune evasion in the African trypanosome. Cell Rep 2023 42 112262 112262 7P5A 36943866 Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) mutant (serine 317 to alanine), single O-linked glycosylated at Ser319 2021-07-14 2022-07-27 Gkeka, A.,Aresta-Branco, F.,Triller, G.,Vlachou, E.P.,van Straaten, M.,Lilic, M.,Olinares, P.D.B.,Perez, K.,Chait, B.T.,Blatnik, R.,Ruppert, T.,Verdi, J.P.,Stebbins, C.E.,Papavasiliou, F.N. Immunodominant surface epitopes power immune evasion in the African trypanosome. Cell Rep 2023 42 112262 112262 7P5D 36943866 Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) mutant (serine 317 and 319 to alanine) 2021-07-14 2022-07-27 Gkeka, A.,Aresta-Branco, F.,Triller, G.,Vlachou, E.P.,van Straaten, M.,Lilic, M.,Olinares, P.D.B.,Perez, K.,Chait, B.T.,Blatnik, R.,Ruppert, T.,Verdi, J.P.,Stebbins, C.E.,Papavasiliou, F.N. Immunodominant surface epitopes power immune evasion in the African trypanosome. Cell Rep 2023 42 112262 112262 7P70 36115835 The PDZ-domain of SNTB1 complexed with the PDZ-binding motif of HPV35-E6 2021-07-19 2022-07-27 Gogl, G.,Zambo, B.,Kostmann, C.,Cousido-Siah, A.,Morlet, B.,Durbesson, F.,Negroni, L.,Eberling, P.,Jane, P.,Nomine, Y.,Zeke, A.,Ostergaard, S.,Monsellier, E.,Vincentelli, R.,Trave, G. Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun 2022 13 5472 5472 7P71 36115835 The PDZ domain of MAGI1_2 complexed with the PDZ-binding motif of HPV35-E6 2021-07-19 2022-07-27 Gogl, G.,Zambo, B.,Kostmann, C.,Cousido-Siah, A.,Morlet, B.,Durbesson, F.,Negroni, L.,Eberling, P.,Jane, P.,Nomine, Y.,Zeke, A.,Ostergaard, S.,Monsellier, E.,Vincentelli, R.,Trave, G. Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun 2022 13 5472 5472 7P72 36115835 The PDZ domain of SNX27 complexed with the PDZ-binding motif of MERS-E 2021-07-19 2022-07-27 Gogl, G.,Zambo, B.,Kostmann, C.,Cousido-Siah, A.,Morlet, B.,Durbesson, F.,Negroni, L.,Eberling, P.,Jane, P.,Nomine, Y.,Zeke, A.,Ostergaard, S.,Monsellier, E.,Vincentelli, R.,Trave, G. Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun 2022 13 5472 5472 7XT3 35947700 Crystal Structure of Hepatitis virus A 2C protein 128-335 aa 2022-05-16 2022-07-27 Chen, P.,Wojdyla, J.A.,Colasanti, O.,Li, Z.,Qin, B.,Wang, M.,Lohmann, V.,Cui, S. Biochemical and structural characterization of hepatitis A virus 2C reveals an unusual ribonuclease activity on single-stranded RNA. Nucleic Acids Res. 2022 50 9470 9489 7QR6 35687874 Stilbene dioxygenase (NOV1) from Novosphingobium aromaticivorans: Ser283Phe mutant 2022-01-10 2022-08-10 De Simone, M.,Alvigini, L.,Alonso-Cotchico, L.,Brissos, V.,Caroli, J.,Lucas, M.F.,Monza, E.,Melo, E.P.,Mattevi, A.,Martins, L.O. Rationally Guided Improvement of NOV1 Dioxygenase for the Conversion of Lignin-Derived Isoeugenol to Vanillin. Biochemistry 2023 62 419 428 7R0X 35903999 Structure of the branching thioesterase from oocydin biosynthesis 2022-02-02 2022-08-10 Fraley, A.E.,Dieterich, C.L.,Mabesoone, M.F.J.,Minas, H.A.,Meoded, R.A.,Hemmerling, F.,Piel, J. Structure of a Promiscuous Thioesterase Domain Responsible for Branching Acylation in Polyketide Biosynthesis. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7VLG 35475620 Crystal structure of Zika NS2B-NS3 protease with compound MI2201 2021-10-02 2022-08-10 Huber, S.,Braun, N.J.,Schmacke, L.C.,Quek, J.P.,Murra, R.,Bender, D.,Hildt, E.,Luo, D.,Heine, A.,Steinmetzer, T. Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem. 2022 65 6555 6572 7VLI 35475620 Crystal structure of Zika NS2B-NS3 protease with compound MI2220 2021-10-02 2022-08-10 Huber, S.,Braun, N.J.,Schmacke, L.C.,Quek, J.P.,Murra, R.,Bender, D.,Hildt, E.,Luo, D.,Heine, A.,Steinmetzer, T. Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem. 2022 65 6555 6572 7Z2N 35939994 Tubulin-18-complex 2022-02-28 2022-08-31 de la Roche, N.M.,Muhlethaler, T.,Di Martino, R.M.C.,Ortega, J.A.,Gioia, D.,Roy, B.,Prota, A.E.,Steinmetz, M.O.,Cavalli, A. Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem. 2022 241 114614 114614 7Z2N 35939994 Tubulin-18-complex 2022-02-28 2022-08-31 de la Roche, N.M.,Muhlethaler, T.,Di Martino, R.M.C.,Ortega, J.A.,Gioia, D.,Roy, B.,Prota, A.E.,Steinmetz, M.O.,Cavalli, A. Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem. 2022 241 114614 114614 7Z4D 36002571 Crystal structure of SpCas9 bound to a 10 nucleotide complementary DNA substrate 2022-03-03 2022-08-31 Pacesa, M.,Loeff, L.,Querques, I.,Muckenfuss, L.M.,Sawicka, M.,Jinek, M. R-loop formation and conformational activation mechanisms of Cas9. Nature 2022 609 191 196 7XGP 35939295 Human renin in complex with compound3 2022-04-05 2022-09-07 Iijima, D.,Sugama, H.,Takahashi, Y.,Hirai, M.,Togashi, Y.,Xie, J.,Shen, J.,Ke, Y.,Akatsuka, H.,Kawaguchi, T.,Takedomi, K.,Kashima, A.,Nishio, M.,Inui, Y.,Yoneda, H.,Xia, G.,Iijima, T. Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor. J.Med.Chem. 2022 65 10882 10897 7QVS 36036789 Pseudomonas aeruginosa nicotinamide adenine dinucleotide kinase (NADK) structure in complex with NADP 2022-01-23 2022-09-14 Rahimova, R.,Nogaret, P.,Huteau, V.,Gelin, M.,Clement, D.A.,Labesse, G.,Pochet, S.,Blanc-Potard, A.B.,Lionne, C. Structure-based design, synthesis and biological evaluation of a NAD + analogue targeting Pseudomonas aeruginosa NAD kinase. Febs J. 2023 290 482 501 7W3L Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) 2021-11-25 2022-09-14 Niwa, H.,Watanabe, C.,Sato, S.,Harada, T.,Watanabe, H.,Tabusa, R.,Fukasawa, S.,Shiobara, A.,Hashimoto, T.,Ohno, O.,Nakamura, K.,Tsuganezawa, K.,Tanaka, A.,Shirouzu, M.,Honma, T.,Matsuno, K.,Umehara, T. Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2 Acs Med.Chem.Lett. 2022 13 1485 1492 7XE3 Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024) 2022-03-29 2022-09-14 Niwa, H.,Watanabe, C.,Sato, S.,Harada, T.,Watanabe, H.,Tabusa, R.,Fukasawa, S.,Shiobara, A.,Hashimoto, T.,Ohno, O.,Nakamura, K.,Tsuganezawa, K.,Tanaka, A.,Shirouzu, M.,Honma, T.,Matsuno, K.,Umehara, T. Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2 Acs Med.Chem.Lett. 2022 13 1485 1492 7ZYH 36073787 Crystal structure of human CPSF30 in complex with hFip1 2022-05-24 2022-09-14 Muckenfuss, L.M.,Migenda Herranz, A.C.,Boneberg, F.M.,Clerici, M.,Jinek, M. Fip1 is a multivalent interaction scaffold for processing factors in human mRNA 3' end biogenesis. Elife 2022 11 0 0 7B6S Sheep Polyomavirus VP1 in complex with 10 mM Forssman antigen pentaose 2020-12-08 2022-09-21 Rustmeier, N.H.,Silva, L.M.,Di Maio, A.,Mueller, J.C.,Herrmann, A.,Feizi, T.,Liu, Y.,Stehle, T. A novel and highly specific Forssman antigen-binding protein from sheep polyomavirus Biorxiv 2023 0 0 0 7B6T Sheep Polyomavirus VP1 in complex with 10 mM globo-N-tetraose 2020-12-08 2022-09-21 Rustmeier, N.H.,Silva, L.M.,Di Maio, A.,Mueller, J.C.,Herrmann, A.,Feizi, T.,Liu, Y.,Stehle, T. A novel and highly specific Forssman antigen-binding protein from sheep polyomavirus Biorxiv 2023 0 0 0 7B6U Sheep Polyomavirus VP1 in complex with 5 mM Forssman antigen pentaose and 20 mM 6'-sialyllactosamine 2020-12-08 2022-09-21 Rustmeier, N.H.,Silva, L.M.,Di Maio, A.,Mueller, J.C.,Herrmann, A.,Feizi, T.,Liu, Y.,Stehle, T. A novel and highly specific Forssman antigen-binding protein from sheep polyomavirus Biorxiv 2023 0 0 0 7B6V Sheep Polyomavirus VP1 in complex with 5 mM Forssman antigen pentaose and 20 mM 3'-sialyllactosamine 2020-12-08 2022-09-21 Rustmeier, N.H.,Silva, L.M.,Di Maio, A.,Mueller, J.C.,Herrmann, A.,Feizi, T.,Liu, Y.,Stehle, T. A novel and highly specific Forssman antigen-binding protein from sheep polyomavirus Biorxiv 2023 0 0 0 7YWJ 36070491 Crystal structure of an engineered TycA variant, TycA pPLA (L313P) 2022-02-14 2022-09-21 Camus, A.,Truong, G.,Mittl, P.R.E.,Markert, G.,Hilvert, D. Reprogramming Nonribosomal Peptide Synthetases for Site-Specific Insertion of alpha-Hydroxy Acids. J.Am.Chem.Soc. 2022 144 17567 17575 7YWK 36070491 Crystal structure of an engineered TycA variant, TycApPLA, in complex with AMP 2022-02-14 2022-09-21 Camus, A.,Truong, G.,Mittl, P.R.E.,Markert, G.,Hilvert, D. Reprogramming Nonribosomal Peptide Synthetases for Site-Specific Insertion of alpha-Hydroxy Acids. J.Am.Chem.Soc. 2022 144 17567 17575 7ZM9 36129979 Ketosynthase domain 3 of Brevibacillus Brevis orphan BGC11 2022-04-19 2022-09-21 Tittes, Y.U.,Herbst, D.A.,Martin, S.F.X.,Munoz-Hernandez, H.,Jakob, R.P.,Maier, T. The structure of a polyketide synthase bimodule core. Sci Adv 2022 8 0 0 7R1V 36163500 Crystal structure of E.coli BamA beta-barrel in complex with dynobactin A 2022-02-03 2022-09-28 Miller, R.D.,Iinishi, A.,Modaresi, S.M.,Yoo, B.K.,Curtis, T.D.,Lariviere, P.J.,Liang, L.,Son, S.,Nicolau, S.,Bargabos, R.,Morrissette, M.,Gates, M.F.,Pitt, N.,Jakob, R.P.,Rath, P.,Maier, T.,Malyutin, A.G.,Kaiser, J.T.,Niles, S.,Karavas, B.,Ghiglieri, M.,Bowman, S.E.J.,Rees, D.C.,Hiller, S.,Lewis, K. Computational identification of a systemic antibiotic for gram-negative bacteria. Nat Microbiol 2022 7 1661 1672 7QDQ Crystal Structure of HDM2 in complex with Caylin-1 2021-11-29 2022-10-05 Mertens, V.,Abi Saad, M.J.,Coudevylle, N.,Walti, M.A.,Finke, A.,Marsh, M.,Orts, J. Elucidation of a nutlin-derivative-HDM2 complex structure at the interaction site by NMR molecular replacement: A straightforward derivation J Magn Reson Open 2022 0 100032 0 7UYF 36545438 Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound 2022-05-06 2022-10-05 Smith, C.R.,Kulyk, S.,Ahmad, M.U.D.,Arkhipova, V.,Christensen, J.G.,Gunn, R.J.,Ivetac, A.,Ketcham, J.M.,Kuehler, J.,Lawson, J.D.,Thomas, N.C.,Wang, X.,Marx, M.A. Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem 2022 13 1549 1564 8AJQ Crystal structure of PA2722 from Pseudomonas aeruginosa PAO1 2022-07-28 2022-10-05 Popp, M.A.,Blankenfeldt, W. Structure of PA2722 from P. aeruginosa PAO1 To Be Published 0 0 0 0 8CSG 36545438 Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound 2022-05-12 2022-10-05 Smith, C.R.,Kulyk, S.,Ahmad, M.U.D.,Arkhipova, V.,Christensen, J.G.,Gunn, R.J.,Ivetac, A.,Ketcham, J.M.,Kuehler, J.,Lawson, J.D.,Thomas, N.C.,Wang, X.,Marx, M.A. Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem 2022 13 1549 1564 7QEI 35712863 Structure of human MTHFD2L in complex with TH7299 2021-12-03 2022-10-12 Scaletti, E.R.,Gustafsson Westergren, R.,Andersson, Y.,Wiita, E.,Henriksson, M.,Homan, E.J.,Jemth, A.S.,Helleday, T.,Stenmark, P. The First Structure of Human MTHFD2L and Its Implications for the Development of Isoform-Selective Inhibitors. Chemmedchem 2022 17 0 0 7QQS 36306733 SpCas9 bound to FANCF on-target DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QQT 36306733 SpCas9 bound to FANCF off-target1 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QQU 36306733 SpCas9 bound to FANCF off-target2 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QR0 36306733 SpCas9 bound to TRAC off-target1 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QR1 36306733 SpCas9 bound to TRAC off-target2 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QR3 Chimpanzee CPEB3 HDV-like ribozyme 2022-01-10 2022-10-26 Przytula-Mally, A.I.,Engilberge, S.,Johannsen, S.,Olieric, V.,Masquida, B.,Sigel, R.K. Anticodon-like loop-mediated dimerization in the crystal structures of HdV-like CPEB3 ribozymes Biorxiv 2022 0 0 0 7QR4 human CPEB3 HDV-like ribozyme 2022-01-17 2022-10-26 Przytula-Mally, A.I.,Engilberge, S.,Johannsen, S.,Olieric, V.,Masquida, B.,Sigel, R.K. Anticodon-like loop-mediated dimerization in the crystal structures of HdV-like CPEB3 ribozymes Biorxiv 2022 0 0 0 7QR7 36306733 SpCas9 bound to AAVS1 off-target2 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7QR8 36306733 SpCas9 bound to PTPRC off-target1 DNA substrate 2022-01-10 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7ZGV 36395770 Serratia NucC bound to cA3 2022-04-04 2022-10-26 Mayo-Munoz, D.,Smith, L.M.,Garcia-Doval, C.,Malone, L.M.,Harding, K.R.,Jackson, S.A.,Hampton, H.G.,Fagerlund, R.D.,Gumy, L.F.,Fineran, P.C. Type III CRISPR-Cas provides resistance against nucleus-forming jumbo phages via abortive infection. Mol.Cell 2022 82 4471 0 7ZGW 36395770 Serratia NucC apo form 2022-04-04 2022-10-26 Mayo-Munoz, D.,Smith, L.M.,Garcia-Doval, C.,Malone, L.M.,Harding, K.R.,Jackson, S.A.,Hampton, H.G.,Fagerlund, R.D.,Gumy, L.F.,Fineran, P.C. Type III CRISPR-Cas provides resistance against nucleus-forming jumbo phages via abortive infection. Mol.Cell 2022 82 4471 0 7ZO1 36306733 SpCas9 bound to CD34 off-target9 DNA substrate 2022-04-23 2022-10-26 Pacesa, M.,Lin, C.H.,Clery, A.,Saha, A.,Arantes, P.R.,Bargsten, K.,Irby, M.J.,Allain, F.H.,Palermo, G.,Cameron, P.,Donohoue, P.D.,Jinek, M. Structural basis for Cas9 off-target activity. Cell 2022 185 4067 0 7ZRA 36240773 Crystal structure of E.coli LexA in complex with nanobody NbSOS1(Nb14497) 2022-05-04 2022-10-26 Maso, L.,Vascon, F.,Chinellato, M.,Goormaghtigh, F.,Bellio, P.,Campagnaro, E.,Van Melderen, L.,Ruzzene, M.,Pardon, E.,Angelini, A.,Celenza, G.,Steyaert, J.,Tondi, D.,Cendron, L. Nanobodies targeting LexA autocleavage disclose a novel suppression strategy of SOS-response pathway. Structure 2022 30 1479 0 7ZQX 36154172 Human galectin-3c in complex with a galactose derivative 2022-05-03 2022-11-02 Zetterberg, F.R.,MacKinnon, A.,Brimert, T.,Gravelle, L.,Johnsson, R.E.,Kahl-Knutson, B.,Leffler, H.,Nilsson, U.J.,Pedersen, A.,Peterson, K.,Roper, J.A.,Schambye, H.,Slack, R.J.,Tantawi, S. Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease. J.Med.Chem. 2022 65 12626 12638 8ACV WelO5* bound to Zn(II), Cl, and 2-oxoglutarate 2022-07-07 2022-11-02 Voss, M.,Huppi, S.,Schaub, D.,Hayashi, T.,Ligibel, M.,Sager, E.,Schroer, K.,Snajdrova, R.,Buller, R.M.U. Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5* Chemcatchem 2022 0 0 0 7ZH8 36288453 DYRK1a in Complex with a Bromo-Triazolo-Pyridine 2022-04-05 2022-11-09 Dammann, M.,Stahlecker, J.,Zimmermann, M.O.,Klett, T.,Rotzinger, K.,Kramer, M.,Coles, M.,Stehle, T.,Boeckler, F.M. Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes. J.Med.Chem. 2022 65 14539 14552 8A92 36561072 p53-Y220C Core Domain in Complex with a Bromo-trifluoro-pyrazole-amine 2022-06-27 2022-11-09 Stahlecker, J.,Klett, T.,Schwer, M.,Jaag, S.,Dammann, M.,Ernst, L.N.,Braun, M.B.,Zimmermann, M.O.,Kramer, M.,Lammerhofer, M.,Stehle, T.,Coles, M.,Boeckler, F.M. Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C. Rsc Med Chem 2022 13 1575 1586 8A9T 36242921 Tubulin-[1,2]oxazoloisoindole-1 complex 2022-06-29 2022-11-09 Barreca, M.,Spano, V.,Rocca, R.,Bivacqua, R.,Abel, A.C.,Maruca, A.,Montalbano, A.,Raimondi, M.V.,Tarantelli, C.,Gaudio, E.,Cascione, L.,Rinaldi, A.,Bai, R.,Steinmetz, M.O.,Prota, A.E.,Alcaro, S.,Hamel, E.,Bertoni, F.,Barraja, P. Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem. 2022 243 114744 114744 8A9T 36242921 Tubulin-[1,2]oxazoloisoindole-1 complex 2022-06-29 2022-11-09 Barreca, M.,Spano, V.,Rocca, R.,Bivacqua, R.,Abel, A.C.,Maruca, A.,Montalbano, A.,Raimondi, M.V.,Tarantelli, C.,Gaudio, E.,Cascione, L.,Rinaldi, A.,Bai, R.,Steinmetz, M.O.,Prota, A.E.,Alcaro, S.,Hamel, E.,Bertoni, F.,Barraja, P. Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem. 2022 243 114744 114744 8A9Z 36242921 Tubulin-[1,2]oxazoloisoindole-2e complex 2022-06-29 2022-11-09 Barreca, M.,Spano, V.,Rocca, R.,Bivacqua, R.,Abel, A.C.,Maruca, A.,Montalbano, A.,Raimondi, M.V.,Tarantelli, C.,Gaudio, E.,Cascione, L.,Rinaldi, A.,Bai, R.,Steinmetz, M.O.,Prota, A.E.,Alcaro, S.,Hamel, E.,Bertoni, F.,Barraja, P. Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem. 2022 243 114744 114744 8A9Z 36242921 Tubulin-[1,2]oxazoloisoindole-2e complex 2022-06-29 2022-11-09 Barreca, M.,Spano, V.,Rocca, R.,Bivacqua, R.,Abel, A.C.,Maruca, A.,Montalbano, A.,Raimondi, M.V.,Tarantelli, C.,Gaudio, E.,Cascione, L.,Rinaldi, A.,Bai, R.,Steinmetz, M.O.,Prota, A.E.,Alcaro, S.,Hamel, E.,Bertoni, F.,Barraja, P. Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem. 2022 243 114744 114744 8AFC 36300829 CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 2022-07-16 2022-11-09 Broker, J.,Waterson, A.G.,Smethurst, C.,Kessler, D.,Bottcher, J.,Mayer, M.,Gmaschitz, G.,Phan, J.,Little, A.,Abbott, J.R.,Sun, Q.,Gmachl, M.,Rudolph, D.,Arnhof, H.,Rumpel, K.,Savarese, F.,Gerstberger, T.,Mischerikow, N.,Treu, M.,Herdeis, L.,Wunberg, T.,Gollner, A.,Weinstabl, H.,Mantoulidis, A.,Kramer, O.,McConnell, D.B.,W Fesik, S. Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem. 2022 65 14614 14629 8BB2 Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) 2022-10-12 2022-11-09 Kraemer, A.,Doelle, A.,Knapp, S.,Structural Genomics Consortium (SGC) Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) To Be Published 0 0 0 0 8BB3 Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) 2022-10-12 2022-11-09 Kraemer, A.,Doelle, A.,Knapp, S.,Structural Genomics Consortium (SGC) Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) To Be Published 0 0 0 0 8BB4 37354907 Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker 2022-10-12 2022-11-09 Schwalm, M.P.,Kramer, A.,Dolle, A.,Weckesser, J.,Yu, X.,Jin, J.,Saxena, K.,Knapp, S. Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol 2023 30 753 0 7Q41 Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of ubiquitin-protein ligase E3A (E6AP) 2021-10-29 2022-11-16 Demenge, A.,Howard, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,McEwen, A.G.,Trave, G. Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of ubiquitin-protein ligase E3A (E6AP) To Be Published 0 0 0 0 7Q43 Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of dedicator of cytokinesis protein 10 2021-10-29 2022-11-16 Demenge, A.,Howard, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,McEwen, A.G.,Trave, G. Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of dedicator of cytokinesis protein 10 To Be Published 0 0 0 0 7Q44 Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of deubiquitinase USP35 2021-10-29 2022-11-16 Demenge, A.,Howard, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,McEwen, A.G.,Trave, G. Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of deubiquitinase USP35 To Be Published 0 0 0 0 7Q45 Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of Myelin transcription factor 1 2021-10-29 2022-11-16 Demenge, A.,Howard, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,McEwen, A.G.,Trave, G. Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of Myelin transcription factor 1 To Be Published 0 0 0 0 7Q46 Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of pericentriolar material 1 protein 2021-10-29 2022-11-16 Demenge, A.,Howard, E.,Cousido-Siah, A.,Mitschler, A.,Podjarny, A.,McEwen, A.G.,Trave, G. Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of pericentriolar material 1 protein To Be Published 0 0 0 0 7R58 36375047 Crystal structure of the GPVI-glenzocimab complex 2022-02-10 2022-11-16 Billiald, P.,Slater, A.,Welin, M.,Clark, J.C.,Loyau, S.,Pugniere, M.,Jiacomini, I.G.,Rose, N.,Lebozec, K.,Toledano, E.,Francois, D.,Watson, S.P.,Jandrot-Perrus, M. Targeting platelet GPVI with glenzocimab: a novel mechanism for inhibition. Blood Adv 2023 7 1258 1268 7QA0 Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 1456 2021-11-15 2022-11-23 Blankenfeldt, W.,Schmelz, S. Divergent Synthesis and Biological Evaluation of inverse agonists targeting PqsR To Be Published 0 0 0 0 7QTV 35926706 Beryllium fluoride form of the Na+,K+-ATPase (E2-BeFx) 2022-01-16 2022-11-23 Fruergaard, M.U.,Dach, I.,Andersen, J.L.,Ozol, M.,Shahsavar, A.,Quistgaard, E.M.,Poulsen, H.,Fedosova, N.U.,Nissen, P. The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state. J.Biol.Chem. 2022 298 102317 102317 7QXQ Coelenteramide-bound Renilla-type luciferase (AncFT) 2022-01-27 2022-12-07 Schenkmayerova, A.,Toul, M.,Pluskal, D.,Baatallah, R.,Gagnot, G.,Pinto, G.P.,Santana, V.T.,Stuchla, M.,Neugebauer, P.,Chaiyen, P.,Damborsky, J.,Bednar, D.,Janin, Y.L.,Prokop, Z.,Marek, M. Catalytic mechanism for Renilla-type luciferases Nat Catal 2023 0 0 0 7QXR Azacoelenterazine-bound Renilla-type luciferase (AncFT) 2022-01-27 2022-12-07 Schenkmayerova, A.,Toul, M.,Pluskal, D.,Baatallah, R.,Gagnot, G.,Pinto, G.P.,Santana, V.T.,Stuchla, M.,Neugebauer, P.,Chaiyen, P.,Damborsky, J.,Bednar, D.,Janin, Y.L.,Prokop, Z.,Marek, M. Catalytic mechanism for Renilla-type luciferases Nat Catal 2023 0 0 0 7ON6 Crystal structure of the computationally designed SAKe6AE protein 2021-05-25 2022-12-14 Wouters, S.M.L.,Clarke, D.E.,Noguchi, H.,Velpula, G.,Voet, A.R.D.,De Feyter, S. SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published 0 0 0 0 7ON8 Crystal structure of the computationally designed SAKe6AR protein 2021-05-25 2022-12-14 Wouters, S.M.L.,Clarke, D.E.,Noguchi, H.,Velpula, G.,Voet, A.R.D.,De Feyter, S. SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published 0 0 0 0 7ONA Crystal structure of the computationally designed SAKe6AC protein 2021-05-25 2022-12-14 Wouters, S.M.L.,Clarke, D.E.,Noguchi, H.,Velpula, G.,Voet, A.R.D.,De Feyter, S. SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published 0 0 0 0 7ONC Crystal structure of the computationally designed SAKe6BE protein 2021-05-25 2022-12-14 Wouters, S.M.L.,Clarke, D.E.,Velpula, G.,Noguchi, H.,Voet, A.R.D.,De Feyter, S. SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published 0 0 0 0 7W9H 38058307 Crystal structure of the receiver domain of the transcription regulator FleR from Pseudomonas aeruginosa 2021-12-09 2022-12-14 Sahoo, P.K.,Jain, D. REC domain stabilizes the active heptamer of sigma 54 -dependent transcription factor, FleR from Pseudomonas aeruginosa. Iscience 2023 26 108397 108397 8A0L 36462501 Tubulin-CW1-complex 2022-05-28 2022-12-14 Estevez-Gallego, J.,Alvarez-Bernad, B.,Pera, B.,Wullschleger, C.,Raes, O.,Menche, D.,Martinez, J.C.,Lucena-Agell, D.,Prota, A.E.,Bonato, F.,Bargsten, K.,Cornelus, J.,Gimenez-Abian, J.F.,Northcote, P.,Steinmetz, M.O.,Kamimura, S.,Altmann, K.H.,Paterson, I.,Gago, F.,Van der Eycken, J.,Diaz, J.F.,Oliva, M.A. Chemical modulation of microtubule structure through the laulimalide/peloruside site. Structure 2023 31 88 0 8A0L 36462501 Tubulin-CW1-complex 2022-05-28 2022-12-14 Estevez-Gallego, J.,Alvarez-Bernad, B.,Pera, B.,Wullschleger, C.,Raes, O.,Menche, D.,Martinez, J.C.,Lucena-Agell, D.,Prota, A.E.,Bonato, F.,Bargsten, K.,Cornelus, J.,Gimenez-Abian, J.F.,Northcote, P.,Steinmetz, M.O.,Kamimura, S.,Altmann, K.H.,Paterson, I.,Gago, F.,Van der Eycken, J.,Diaz, J.F.,Oliva, M.A. Chemical modulation of microtubule structure through the laulimalide/peloruside site. Structure 2023 31 88 0 7X73 36635268 Structure of G9a in complex with RK-701 2022-03-09 2022-12-21 Takase, S.,Hiroyama, T.,Shirai, F.,Maemoto, Y.,Nakata, A.,Arata, M.,Matsuoka, S.,Sonoda, T.,Niwa, H.,Sato, S.,Umehara, T.,Shirouzu, M.,Nishigaya, Y.,Sumiya, T.,Hashimoto, N.,Namie, R.,Usui, M.,Ohishi, T.,Ohba, S.I.,Kawada, M.,Hayashi, Y.,Harada, H.,Yamaguchi, T.,Shinkai, Y.,Nakamura, Y.,Yoshida, M.,Ito, A. A specific G9a inhibitor unveils BGLT3 lncRNA as a universal mediator of chemically induced fetal globin gene expression. Nat Commun 2023 14 23 23 7ZIL 36398945 JC Polyomavirus VP1 in complex with 3'-Sialyllactose glycomacromolecules (aliphatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 7ZIM 36398945 JC Polyomavirus VP1 in complex with 3'-Sialyllactose glycomacromolecules (aromatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 7ZIN 36398945 JC Polyomavirus VP1 in complex with 6'-Sialyllactose glycomacromolecules (aliphatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 7ZIO 36398945 JC Polyomavirus VP1 in complex with 6'-Sialyllactose glycomacromolecules (aromatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 7ZIP 36398945 JC Polyomavirus VP1 in complex with 3'-Sialyllactose glycomacromolecules (aliphatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 7ZIQ 36398945 BK Polyomavirus VP1 in complex with 6'-Sialyllactose glycomacromolecules (aromatic linker) 2022-04-08 2022-12-21 Konietzny, P.B.,Freytag, J.,Feldhof, M.I.,Muller, J.C.,Ohl, D.,Stehle, T.,Hartmann, L. Synthesis of Homo- and Heteromultivalent Fucosylated and Sialylated Oligosaccharide Conjugates via Preactivated N -Methyloxyamine Precision Macromolecules and Their Binding to Polyomavirus Capsid Proteins. Biomacromolecules 2022 23 5273 5284 8C0F 34315764 Tubulin-PTC596 complex 2022-12-16 2022-12-28 Jernigan, F.,Branstrom, A.,Baird, J.D.,Cao, L.,Dali, M.,Furia, B.,Kim, M.J.,O'Keefe, K.,Kong, R.,Laskin, O.L.,Colacino, J.M.,Pykett, M.,Mollin, A.,Sheedy, J.,Dumble, M.,Moon, Y.-C.,Sheridan, R.,Muehlethaler, T.,Spiegel, R.J.,Prota, A.E.,Steinmetz, M.O.,Weetall, M. Preclinical and Early Clinical Development of PTC596, a Novel Small-Molecule Tubulin-Binding Agent Mol Cancer Ther 2021 20 1846 1857 8C13 37354907 Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48 2022-12-20 2022-12-28 Schwalm, M.P.,Kramer, A.,Dolle, A.,Weckesser, J.,Yu, X.,Jin, J.,Saxena, K.,Knapp, S. Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol 2023 30 753 0 8ER6 36533617 FKBP12-FRB in Complex with Compound 11 2022-10-11 2022-12-28 Burnett, G.L.,Yang, Y.C.,Aggen, J.B.,Pitzen, J.,Gliedt, M.K.,Semko, C.M.,Marquez, A.,Evans, J.W.,Wang, G.,Won, W.S.,Tomlinson, A.C.A.,Kiss, G.,Tzitzilonis, C.,Thottumkara, A.P.,Cregg, J.,Mellem, K.T.,Choi, J.S.,Lee, J.C.,Zhao, Y.,Lee, B.J.,Meyerowitz, J.G.,Knox, J.E.,Jiang, J.,Wang, Z.,Wildes, D.,Wang, Z.,Singh, M.,Smith, J.A.M.,Gill, A.L. Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem. 2023 66 149 169 8ER7 36533617 FKBP12-FRB in Complex with Compound 12 2022-10-11 2022-12-28 Burnett, G.L.,Yang, Y.C.,Aggen, J.B.,Pitzen, J.,Gliedt, M.K.,Semko, C.M.,Marquez, A.,Evans, J.W.,Wang, G.,Won, W.S.,Tomlinson, A.C.A.,Kiss, G.,Tzitzilonis, C.,Thottumkara, A.P.,Cregg, J.,Mellem, K.T.,Choi, J.S.,Lee, J.C.,Zhao, Y.,Lee, B.J.,Meyerowitz, J.G.,Knox, J.E.,Jiang, J.,Wang, Z.,Wildes, D.,Wang, Z.,Singh, M.,Smith, J.A.M.,Gill, A.L. Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem. 2023 66 149 169 7QP1 36316540 Crystal structure of metacaspase from candida glabrata with calcium 2021-12-30 2023-01-11 Conchou, L.,Doumeche, B.,Galisson, F.,Violot, S.,Dugelay, C.,Diesis, E.,Page, A.,Bienvenu, A.L.,Picot, S.,Aghajari, N.,Ballut, L. Structural and molecular determinants of Candida glabrata metacaspase maturation and activation by calcium. Commun Biol 2022 5 1158 1158 8B5A 36585954 Human BRD3 bromodomain 2 in complex with a H4 peptide containing ApmTri (H4K20ApmTri) 2022-09-22 2023-01-11 Kirchgassner, S.,Braun, M.B.,Bartlick, N.,Koc, C.,Reinkemeier, C.D.,Lemke, E.A.,Stehle, T.,Schwarzer, D. Synthesis, Biochemical Characterization, and Genetic Encoding of a 1,2,4-Triazole Amino Acid as an Acetyllysine Mimic for Bromodomains of the BET Family. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8B5B 36585954 Human BRD4 bromdomain 1 in complex with a H4 peptide containing acetyl lysine and ApmTri (H4K5acK8ApmTri) 2022-09-22 2023-01-11 Kirchgassner, S.,Braun, M.B.,Bartlick, N.,Koc, C.,Reinkemeier, C.D.,Lemke, E.A.,Stehle, T.,Schwarzer, D. Synthesis, Biochemical Characterization, and Genetic Encoding of a 1,2,4-Triazole Amino Acid as an Acetyllysine Mimic for Bromodomains of the BET Family. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8B5C 36585954 Human BRD4 bromdomain 1 in complex with a H4 peptide containing ApmTri (H4K5/8ApmTri) 2022-09-22 2023-01-11 Kirchgassner, S.,Braun, M.B.,Bartlick, N.,Koc, C.,Reinkemeier, C.D.,Lemke, E.A.,Stehle, T.,Schwarzer, D. Synthesis, Biochemical Characterization, and Genetic Encoding of a 1,2,4-Triazole Amino Acid as an Acetyllysine Mimic for Bromodomains of the BET Family. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7QR9 36625768 Crystal structure of CK1 delta in complex with PK-09-82 2022-01-10 2023-01-18 Nemec, V.,Khirsariya, P.,Janovska, P.,Moyano, P.M.,Maier, L.,Prochazkova, P.,Kebkova, P.,Gybel', T.,Berger, B.T.,Chaikuad, A.,Reinecke, M.,Kuster, B.,Knapp, S.,Bryja, V.,Paruch, K. Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7QRA 36625768 Crystal structure of CK1 delta in complex with VN725 2022-01-10 2023-01-18 Nemec, V.,Khirsariya, P.,Janovska, P.,Moyano, P.M.,Maier, L.,Prochazkova, P.,Kebkova, P.,Gybel', T.,Berger, B.T.,Chaikuad, A.,Reinecke, M.,Kuster, B.,Knapp, S.,Bryja, V.,Paruch, K. Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7QTD Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 in complex with iron and alpha-ketoglutarate 2022-01-14 2023-01-18 Lukat, P. Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071 Thesis 2011 0 0 0 7QTG Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 2022-01-14 2023-01-18 Lukat, P. Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071 Thesis 2011 0 0 0 7QUI 36711084 Crystal structure of the N-terminal domain of Siglec-8 in complex with sulfonamide sialoside analogue 2022-01-18 2023-01-18 Lenza, M.P.,Atxabal, U.,Nycholat, C.,Oyenarte, I.,Franconetti, A.,Quintana, J.I.,Delgado, S.,Nunez-Franco, R.,Garnica Marroquin, C.T.,Coelho, H.,Unione, L.,Jimenez-Oses, G.,Marcelo, F.,Schubert, M.,Paulson, J.C.,Jimenez-Barbero, J.,Ereno-Orbea, J. Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au 2023 3 204 215 8BVB 36810577 Crystal structure of the apo form of SmbA loop deletion mutant. 2022-12-02 2023-01-18 Dubey, B.N.,Shyp, V.,Fucile, G.,Sondermann, H.,Jenal, U.,Schirmer, T. Mutant structure of metabolic switch protein in complex with monomeric c-di-GMP reveals a potential mechanism of protein-mediated ligand dimerization. Sci Rep 2023 13 2727 2727 8BZJ Human MST3 (STK24) kinase in complex with inhibitor MRLW5 2022-12-14 2023-01-18 Balourdas, D.I.,Rak, M.,Tesch, R.,Knapp, S.,Joerger, A.C.,Structural Genomics Consortium (SGC) Human MST3 (STK24) kinase in complex with inhibitor MRLW5 to be published 0 0 0 0 7QSH 35687141 23S ribosomal RNA Sarcin Ricin Loop 27-nt fragment containing a Xanthosine residue at position 2648 2022-01-13 2023-01-25 Mair, S.,Erharter, K.,Renard, E.,Brillet, K.,Brunner, M.,Lusser, A.,Kreutz, C.,Ennifar, E.,Micura, R. Towards a comprehensive understanding of RNA deamination: synthesis and properties of xanthosine-modified RNA. Nucleic Acids Res. 2022 50 6038 6051 7QTE Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 in complex with cobalt and succinate 2022-01-14 2023-01-25 Lukat, P. Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071 Thesis 2011 0 0 0 7QTN 35687141 Duplex RNA containing Xanthosine-Cytosine base pairs 2022-01-14 2023-01-25 Mair, S.,Erharter, K.,Renard, E.,Brillet, K.,Brunner, M.,Lusser, A.,Kreutz, C.,Ennifar, E.,Micura, R. Towards a comprehensive understanding of RNA deamination: synthesis and properties of xanthosine-modified RNA. Nucleic Acids Res. 2022 50 6038 6051 7QUA 35687141 Duplex RNA containing Xanthosine-Cytosine base pairs 2022-01-17 2023-01-25 Mair, S.,Erharter, K.,Renard, E.,Brillet, K.,Brunner, M.,Lusser, A.,Kreutz, C.,Ennifar, E.,Micura, R. Towards a comprehensive understanding of RNA deamination: synthesis and properties of xanthosine-modified RNA. Nucleic Acids Res. 2022 50 6038 6051 7Z3K 36640760 Autotaxin in complex with orthosteric site-binder CpdA 2022-03-02 2023-01-25 Salgado-Polo, F.,Borza, R.,Matsoukas, M.T.,Marsais, F.,Jagerschmidt, C.,Waeckel, L.,Moolenaar, W.H.,Ford, P.,Heckmann, B.,Perrakis, A. Autotaxin facilitates selective LPA receptor signaling. Cell Chem Biol 2023 30 69 0 7Z3L 36640760 Autotaxin in complex with hybrid compound ziritaxestat (GLPG1690) 2022-03-02 2023-01-25 Salgado-Polo, F.,Borza, R.,Matsoukas, M.T.,Marsais, F.,Jagerschmidt, C.,Waeckel, L.,Moolenaar, W.H.,Ford, P.,Heckmann, B.,Perrakis, A. Autotaxin facilitates selective LPA receptor signaling. Cell Chem Biol 2023 30 69 0 8B3E 36780870 Variant Surface Glycoprotein VSG397 2022-09-16 2023-01-25 Chandra, M.,Dakovic, S.,Foti, K.,Zeelen, J.P.,van Straaten, M.,Aresta-Branco, F.,Tihon, E.,Lubbehusen, N.,Ruppert, T.,Glover, L.,Papavasiliou, F.N.,Stebbins, C.E. Structural similarities between the metacyclic and bloodstream form variant surface glycoproteins of the African trypanosome. Plos Negl Trop Dis 2023 17 0 0 8B3W 36780870 Structure of metacyclic VSG (mVSG) 1954 from Trypanosoma brucei 2022-09-17 2023-01-25 Chandra, M.,Dakovic, S.,Foti, K.,Zeelen, J.P.,van Straaten, M.,Aresta-Branco, F.,Tihon, E.,Lubbehusen, N.,Ruppert, T.,Glover, L.,Papavasiliou, F.N.,Stebbins, C.E. Structural similarities between the metacyclic and bloodstream form variant surface glycoproteins of the African trypanosome. Plos Negl Trop Dis 2023 17 0 0 8BYW 36599150 Rut B structure 2022-12-14 2023-01-25 Busch, M.R.,Rajendran, C.,Sterner, R. Structural and Functional Characterization of the Ureidoacrylate Amidohydrolase RutB from Escherichia coli . Biochemistry 2023 62 863 872 7QUV 37198182 Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3 2022-01-19 2023-02-01 Diaz-Perlas, C.,Ricken, B.,Farrera-Soler, L.,Guschin, D.,Pojer, F.,Lau, K.,Gerhold, C.B.,Heinis, C. High-affinity peptides developed against calprotectin and their application as synthetic ligands in diagnostic assays. Nat Commun 2023 14 2774 2774 7ZBA 37322101 HaloTag with Me-TRaQ-G ligand 2022-03-23 2023-02-01 Emmert, S.,Quargnali, G.,Thallmair, S.,Rivera-Fuentes, P. A locally activatable sensor for robust quantification of organellar glutathione. Nat.Chem. 2023 15 1415 1421 7ZBB 37322101 HaloTag with TRaQ-G-ctrl ligand 2022-03-23 2023-02-01 Emmert, S.,Quargnali, G.,Thallmair, S.,Rivera-Fuentes, P. A locally activatable sensor for robust quantification of organellar glutathione. Nat.Chem. 2023 15 1415 1421 7ZBD 37322101 HaloTag with TRaQ-G ligand 2022-03-23 2023-02-01 Emmert, S.,Quargnali, G.,Thallmair, S.,Rivera-Fuentes, P. A locally activatable sensor for robust quantification of organellar glutathione. Nat.Chem. 2023 15 1415 1421 7PA7 BK polyomavirus VP1 in complex with scFv 29B1 2021-07-29 2023-02-08 Harprecht, C.,Stroeh, L.J.,Senn, L.,O'Hara, B.A.,Nagel, F.,Freytag, J.,Stiehrof, Y.D.,Atwood, W.J.,Combaluzier, B.,Stehle, T. Structural characterization of human neutralizing antibodies against JC and BK polyomavirus To Be Published 0 0 0 0 7PA8 JC polyomavirus VP1 in complex with Fab 27C2 2021-07-29 2023-02-08 Harprecht, C.,Stroeh, L.J.,Senn, L.,O'Hara, B.A.,Nagel, F.,Freytag, J.,Stiehrof, Y.D.,Atwood, W.J.,Combaluzier, B.,Stehle, T. Structural characterization of human neutralizing antibodies against JC and BK polyomavirus To Be Published 0 0 0 0 7PA9 JC polyomavirus VP1 in complex with Fab 98D3 2021-07-29 2023-02-08 Harprecht, C.,Stroeh, L.J.,Senn, L.,O'Hara, B.A.,Nagel, F.,Freytag, J.,Stiehrof, Y.D.,Atwood, W.J.,Combaluzier, B.,Stehle, T. Structural characterization of human neutralizing antibodies against JC and BK polyomavirus To Be Published 0 0 0 0 7PAA JC polyomavirus VP1 in complex with scFv 29B1 2021-07-29 2023-02-08 Harprecht, C.,Stroeh, L.J.,Senn, L.,O'Hara, B.A.,Nagel, F.,Freytag, J.,Stiehrof, Y.D.,Atwood, W.J.,Combaluzier, B.,Stehle, T. Structural characterization of human neutralizing antibodies against JC and BK polyomavirus To Be Published 0 0 0 0 8A2N 36894702 Structure of crocagin biosynthetic protein CgnD 2022-06-06 2023-02-22 Adam, S.,Zheng, D.,Klein, A.,Volz, C.,Mullen, W.,Shirran, S.L.,Smith, B.O.,Kalinina, O.V.,Muller, R.,Koehnke, J. Unusual peptide-binding proteins guide pyrroloindoline alkaloid formation in crocagin biosynthesis. Nat.Chem. 2023 15 560 568 8AGH 36790933 BK Polyomavirus VP1 mutant E73A 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AGH 36790933 BK Polyomavirus VP1 mutant E73A 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AGO 36790933 BK Polyomavirus VP1 mutant E73Q 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AGO 36790933 BK Polyomavirus VP1 mutant E73Q 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AH0 36790933 BK Polyomavirus VP1 mutant VQQ 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AH0 36790933 BK Polyomavirus VP1 mutant VQQ 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AH1 36790933 BK Polyomavirus VP1 mutant N-Q 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8AH1 36790933 BK Polyomavirus VP1 mutant N-Q 2022-07-20 2023-02-22 Sorin, M.N.,Di Maio, A.,Silva, L.M.,Ebert, D.,Delannoy, C.P.,Nguyen, N.K.,Guerardel, Y.,Chai, W.,Halary, F.,Renaudin-Autain, K.,Liu, Y.,Bressollette-Bodin, C.,Stehle, T.,McIlroy, D. Structural and functional analysis of natural capsid variants suggests sialic acid-independent entry of BK polyomavirus. Cell Rep 2023 42 112114 112114 8C8F Crystal structure of the E. coli maltodextrin-binding protein 2023-01-19 2023-02-22 Marquez Espinoza, A.,Rodrigues, M.J.,Olieric, V.,Freisinger, E. Crystal structure of the E. coli maltodextrin-binding protein To Be Published 0 0 0 0 7Z0I human PEX13 SH3 domain 2022-02-23 2023-03-08 Gaussmann, S.,Ott, J.,Zak, K.M.,Delhommel, F.,Popowicz, G.M.,Schliebs, W.,Erdmann, R.,Sattler, M. Intramolecular autoinhibition of human PEX13 modulates peroxisomal import Biorxiv 2022 0 0 0 7Z0J human PEX13 SH3 domain in complex with internal FxxxF motif 2022-02-23 2023-03-08 Gaussmann, S.,Ott, J.,Zak, K.M.,Delhommel, F.,Popowicz, G.M.,Schliebs, W.,Erdmann, R.,Sattler, M. Intramolecular autoinhibition of human PEX13 modulates peroxisomal import Biorxiv 2022 0 0 0 7Z1I Plant myrosinase TGG1 from Arabidopsis thaliana 2022-02-24 2023-03-08 Gao, Y.,Farmer, E.,Jimenez-Sandoval, P.,Santiago, J. Plant myrosinase TGG1 from Arabidopsis thaliana To Be Published 0 0 0 0 8AHT 36906144 Crystal structure of Plasmodium falciparum Ca2+/Calmodulin in complex with melittin 2022-07-22 2023-03-22 Durvanger, Z.,Juhasz, T.,Liliom, K.,Harmat, V. Structures of calmodulin-melittin complexes show multiple binding modes lacking classical anchoring interactions. J.Biol.Chem. 2023 299 104596 104596 8BDE 36876916 Tubulin-baccatin III complex 2022-10-19 2023-03-22 Prota, A.E.,Lucena-Agell, D.,Ma, Y.,Estevez-Gallego, J.,Li, S.,Bargsten, K.,Josa-Prado, F.,Altmann, K.H.,Gaillard, N.,Kamimura, S.,Muhlethaler, T.,Gago, F.,Oliva, M.A.,Steinmetz, M.O.,Fang, W.S.,Diaz, J.F. Structural insight into the stabilization of microtubules by taxanes. Elife 2023 12 0 0 8BDF 36876916 Tubulin-taxane-2a complex 2022-10-19 2023-03-22 Prota, A.E.,Lucena-Agell, D.,Ma, Y.,Estevez-Gallego, J.,Li, S.,Bargsten, K.,Josa-Prado, F.,Altmann, K.H.,Gaillard, N.,Kamimura, S.,Muhlethaler, T.,Gago, F.,Oliva, M.A.,Steinmetz, M.O.,Fang, W.S.,Diaz, J.F. Structural insight into the stabilization of microtubules by taxanes. Elife 2023 12 0 0 8BDG 36876916 Tubulin-taxane-2b complex 2022-10-19 2023-03-22 Prota, A.E.,Lucena-Agell, D.,Ma, Y.,Estevez-Gallego, J.,Li, S.,Bargsten, K.,Josa-Prado, F.,Altmann, K.H.,Gaillard, N.,Kamimura, S.,Muhlethaler, T.,Gago, F.,Oliva, M.A.,Steinmetz, M.O.,Fang, W.S.,Diaz, J.F. Structural insight into the stabilization of microtubules by taxanes. Elife 2023 12 0 0 7ZAK 37023751 Crystal structure of HLA-DP (DPA1*02:01-DPB1*01:01) in complex with a peptide 2022-03-22 2023-03-29 Racle, J.,Guillaume, P.,Schmidt, J.,Michaux, J.,Larabi, A.,Lau, K.,Perez, M.A.S.,Croce, G.,Genolet, R.,Coukos, G.,Zoete, V.,Pojer, F.,Bassani-Sternberg, M.,Harari, A.,Gfeller, D. Machine learning predictions of MHC-II specificities reveal alternative binding mode of class II epitopes. Immunity 2023 56 1359 0 8ADA 36944713 Crystal structure of ClpC2 N-terminal domain 2022-07-08 2023-03-29 Taylor, G.,Cui, H.,Leodolter, J.,Giese, C.,Weber-Ban, E. ClpC2 protects mycobacteria against a natural antibiotic targeting ClpC1-dependent protein degradation. Commun Biol 2023 6 301 301 8B7G 36972828 Structure of oxygen-degraded rsCherry 2022-09-29 2023-04-05 Bui, T.Y.H.,De Zitter, E.,Moeyaert, B.,Pecqueur, L.,Srinivasu, B.Y.,Economou, A.,Fontecave, M.,Van Meervelt, L.,Dedecker, P.,Pedre, B. Oxygen-induced chromophore degradation in the photoswitchable red fluorescent protein rsCherry. Int.J.Biol.Macromol. 2023 239 124179 124179 8BT6 Crystal structure of Toxoplasma gondii glideosome-associated connector 2022-11-27 2023-04-05 Hung, Y.F.,Chen, Q.,Pires, I.,Rosenthal, P.B.,Kursula, I. Structure of Toxoplasma gondii glideosome-associated connector suggests a role as an elastic element to assist myosin A in generating force for gliding motility To Be Published 0 0 0 0 7ZFR 37023751 Crystal structure of HLA-DP (DPA1*02:01-DPB1*01:01) in complex with a peptide bound in the reverse direction 2022-04-01 2023-04-12 Racle, J.,Guillaume, P.,Schmidt, J.,Michaux, J.,Larabi, A.,Lau, K.,Perez, M.A.S.,Croce, G.,Genolet, R.,Coukos, G.,Zoete, V.,Pojer, F.,Bassani-Sternberg, M.,Harari, A.,Gfeller, D. Machine learning predictions of MHC-II specificities reveal alternative binding mode of class II epitopes. Immunity 2023 56 1359 0 7ZS8 37047219 Mixed-valence, active form, of cytochrome c peroxidase from obligate human pathogenic bacterium Neisseria gonorrhoeae at 1.4 Angstrom resolution 2022-05-06 2023-04-12 Nobrega, C.S.,Carvalho, A.L.,Romao, M.J.,Pauleta, S.R. Structural Characterization of Neisseria gonorrhoeae Bacterial Peroxidase-Insights into the Catalytic Cycle of Bacterial Peroxidases. Int J Mol Sci 2023 24 0 0 7PV5 RBD domain of D. melanogaster tRNA (uracil-5-)-methyltransferase homolog A (TRMT2A) 2021-10-01 2023-04-19 Witzenberger, M.,Janowski, R.,Niessing, D. Crystal structure of the RNA-recognition motif of Drosophila melanogaster tRNA (uracil-5-)-methyltransferase homolog A Acta Crystallogr.,Sect.F 2024 80 0 0 7ZHN 37059819 Crystal structure of TTBK1 in complex with AMG28 2022-04-06 2023-04-19 Bashore, F.M.,Marquez, A.B.,Chaikuad, A.,Howell, S.,Dunn, A.S.,Beltran, A.A.,Smith, J.L.,Drewry, D.H.,Beltran, A.S.,Axtman, A.D. Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis. Sci Rep 2023 13 6118 6118 7ZHO 37059819 Crystal structure of TTBK1 in complex with compound 3 (7-001) 2022-04-06 2023-04-19 Bashore, F.M.,Marquez, A.B.,Chaikuad, A.,Howell, S.,Dunn, A.S.,Beltran, A.A.,Smith, J.L.,Drewry, D.H.,Beltran, A.S.,Axtman, A.D. Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis. Sci Rep 2023 13 6118 6118 7ZHP 37059819 Crystal structure of TTBK1 in complex with compound 9 (7-005) 2022-04-06 2023-04-19 Bashore, F.M.,Marquez, A.B.,Chaikuad, A.,Howell, S.,Dunn, A.S.,Beltran, A.A.,Smith, J.L.,Drewry, D.H.,Beltran, A.S.,Axtman, A.D. Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis. Sci Rep 2023 13 6118 6118 7ZHQ 37059819 Crystal structure of TTBK1 in complex with compound 10 (7-009) 2022-04-06 2023-04-19 Bashore, F.M.,Marquez, A.B.,Chaikuad, A.,Howell, S.,Dunn, A.S.,Beltran, A.A.,Smith, J.L.,Drewry, D.H.,Beltran, A.S.,Axtman, A.D. Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis. Sci Rep 2023 13 6118 6118 7ZNZ 36997505 Crystal structure of unliganded form of FucOB, a GH95 family alpha-1,2-fucosidase from Akkermansia muciniphila 2022-04-23 2023-04-19 Anso, I.,Naegeli, A.,Cifuente, J.O.,Orrantia, A.,Andersson, E.,Zenarruzabeitia, O.,Moraleda-Montoya, A.,Garcia-Alija, M.,Corzana, F.,Del Orbe, R.A.,Borrego, F.,Trastoy, B.,Sjogren, J.,Guerin, M.E. Turning universal O into rare Bombay type blood. Nat Commun 2023 14 1765 1765 8AUZ 36913879 Crystal structure of GSK3 beta (GSK3b) in complex with FL291. 2022-08-26 2023-04-19 Hasyeoui, M.,Lassagne, F.,Erb, W.,Nael, M.,Elokely, K.M.,Chaikuad, A.,Knapp, S.,Jorda, A.,Valles, S.L.,Quissac, E.,Verreault, M.,Robert, T.,Bach, S.,Samarat, A.,Mongin, F. Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells. Bioorg.Chem. 2023 134 106456 106456 8AV1 36913879 Crystal structure of GSK3 beta (GSK3b) in complex with CD7. 2022-08-26 2023-04-19 Hasyeoui, M.,Lassagne, F.,Erb, W.,Nael, M.,Elokely, K.M.,Chaikuad, A.,Knapp, S.,Jorda, A.,Valles, S.L.,Quissac, E.,Verreault, M.,Robert, T.,Bach, S.,Samarat, A.,Mongin, F. Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells. Bioorg.Chem. 2023 134 106456 106456 8CNR 37250035 Hybrid Cluster Protein from the thermophilic methanogen Methanothermococcus thermolithotrophicus as isolated in a reduced state at 1.45-A resolution 2023-02-24 2023-04-19 Lemaire, O.N.,Belhamri, M.,Wagner, T. Structural and biochemical elucidation of class I hybrid cluster protein natively extracted from a marine methanogenic archaeon. Front Microbiol 2023 14 1179204 1179204 7XLF Crystal structure of CH3-THF complex of methylenetetrahydrofolate reductase from Sphingobium sp. SYK-6 2022-04-21 2023-04-26 Yu, H.Y.,Senda, T. Crystal structural of methylenetetrahydrofolate reductase from Sphingobium sp. SYK-6 To Be Published 0 0 0 0 8A8H 37277534 APS kinase from Methanothermococcus thermolithotrophicus refined to 1.77 A 2022-06-23 2023-04-26 Jespersen, M.,Wagner, T. Assimilatory sulfate reduction in the marine methanogen Methanothermococcus thermolithotrophicus. Nat Microbiol 2023 8 1227 1239 8A8K 37277534 PAP phosphatase from Methanothermococcus thermolithotrophicus refined to 3.1 A 2022-06-23 2023-04-26 Jespersen, M.,Wagner, T. Assimilatory sulfate reduction in the marine methanogen Methanothermococcus thermolithotrophicus. Nat Microbiol 2023 8 1227 1239 8A8O 37277534 PAPS reductase from Methanothermococcus thermolithotrophicus refined to 1.45 A 2022-06-23 2023-04-26 Jespersen, M.,Wagner, T. Assimilatory sulfate reduction in the marine methanogen Methanothermococcus thermolithotrophicus. Nat Microbiol 2023 8 1227 1239 7QD7 38000019 TarM(Se)_G117R 2021-11-26 2023-05-10 Guo, Y.,Du, X.,Krusche, J.,Beck, C.,Ali, S.,Walter, A.,Winstel, V.,Mayer, C.,Codee, J.D.C.,Peschel, A.,Stehle, T. Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition. Sci Adv 2023 9 0 0 7QH9 38000019 TarM(Se)_G117R-4RboP 2021-12-10 2023-05-10 Guo, Y.,Du, X.,Krusche, J.,Beck, C.,Ali, S.,Walter, A.,Winstel, V.,Mayer, C.,Codee, J.D.C.,Peschel, A.,Stehle, T. Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition. Sci Adv 2023 9 0 0 7QNT 38000019 TarM(Se) native 2021-12-22 2023-05-10 Guo, Y.,Du, X.,Krusche, J.,Beck, C.,Ali, S.,Walter, A.,Winstel, V.,Mayer, C.,Codee, J.D.C.,Peschel, A.,Stehle, T. Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition. Sci Adv 2023 9 0 0 7ZN1 Avidin + Biotin-Tempo 2022-04-20 2023-05-10 Milani, J.,Lau, K.,Pojer, F.,Ansermet, J.P.,Saenz, F. Avidin + Biotin-Tempo To Be Published 0 0 0 0 8AFI 37252361 GABARAP in complex with LIR motif of HsATG3 2022-07-18 2023-05-10 Farnung, J.,Muhar, M.,Liang, J.R.,Tolmachova, K.A.,Benoit, R.M.,Corn, J.E.,Bode, J.W. Semisynthetic LC3 Probes for Autophagy Pathways Reveal a Noncanonical LC3 Interacting Region Motif Crucial for the Enzymatic Activity of Human ATG3. Acs Cent.Sci. 2023 9 1025 1034 7R2T SYNJ2BP complex with a phosphorylated Vangl2 peptide at the P-1 position. 2022-02-05 2023-05-17 Carrasco, K.,Cousido Siah, A.,Gogl, G.,Betzi, S.,McEwen, A.,Kostmann, C.,Trave, G. SYNJ2BP PDZ domain in complex with a synthetic Vangl2 peptide. To Be Published 0 0 0 0 7QT0 36719797 Antibody FenAb136 - fentanyl complex 2022-01-14 2023-05-24 Triller, G.,Vlachou, E.P.,Hashemi, H.,van Straaten, M.,Zeelen, J.P.,Kelemen, Y.,Baehr, C.,Marker, C.L.,Ruf, S.,Svirina, A.,Chandra, M.,Urban, K.,Gkeka, A.,Kruse, S.,Baumann, A.,Miller, A.K.,Bartel, M.,Pravetoni, M.,Stebbins, C.E.,Papavasiliou, F.N.,Verdi, J.P. A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl. Cell Rep 2023 42 112049 112049 7QT2 36719797 Antibody FenAb208 - fentanyl complex 2022-01-14 2023-05-24 Triller, G.,Vlachou, E.P.,Hashemi, H.,van Straaten, M.,Zeelen, J.P.,Kelemen, Y.,Baehr, C.,Marker, C.L.,Ruf, S.,Svirina, A.,Chandra, M.,Urban, K.,Gkeka, A.,Kruse, S.,Baumann, A.,Miller, A.K.,Bartel, M.,Pravetoni, M.,Stebbins, C.E.,Papavasiliou, F.N.,Verdi, J.P. A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl. Cell Rep 2023 42 112049 112049 7QT3 36719797 Antibody FenAb609 - fentanyl complex 2022-01-14 2023-05-24 Triller, G.,Vlachou, E.P.,Hashemi, H.,van Straaten, M.,Zeelen, J.P.,Kelemen, Y.,Baehr, C.,Marker, C.L.,Ruf, S.,Svirina, A.,Chandra, M.,Urban, K.,Gkeka, A.,Kruse, S.,Baumann, A.,Miller, A.K.,Bartel, M.,Pravetoni, M.,Stebbins, C.E.,Papavasiliou, F.N.,Verdi, J.P. A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl. Cell Rep 2023 42 112049 112049 7QT4 36719797 Antibody FenAb709 - fentanyl complex 2022-01-14 2023-05-24 Triller, G.,Vlachou, E.P.,Hashemi, H.,van Straaten, M.,Zeelen, J.P.,Kelemen, Y.,Baehr, C.,Marker, C.L.,Ruf, S.,Svirina, A.,Chandra, M.,Urban, K.,Gkeka, A.,Kruse, S.,Baumann, A.,Miller, A.K.,Bartel, M.,Pravetoni, M.,Stebbins, C.E.,Papavasiliou, F.N.,Verdi, J.P. A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl. Cell Rep 2023 42 112049 112049 7XVL Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169an DNA fragment) 2022-05-24 2023-05-24 Adhireksan, Z.,Sharma, D.,Qiuye, B.,Lee, P.L.,Padavattan, S.,Davey, C.A. Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169an DNA fragment) To Be Published 0 0 0 0 7XVM Crystal Structure of Nucleosome-H5 Linker Histone Assembly (sticky-169a DNA fragment) 2022-05-24 2023-05-24 Adhireksan, Z.,Qiuye, B.,Lee, P.L.,Sharma, D.,Padavattan, S.,Davey, C.A. Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment) To Be Published 0 0 0 0 7ZU3 Crystal Structure of Human Parechovirus 1 2A protein lacking the C-terminal oligomerisation helix 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Human Parechovirus 1 2A protein To Be Published 0 0 0 0 7ZU3 Crystal Structure of Human Parechovirus 1 2A protein lacking the C-terminal oligomerisation helix 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Human Parechovirus 1 2A protein To Be Published 0 0 0 0 7ZUA Crystal Structure of Ljungan virus 4 2A2 protein I222 crystal form 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Structural plasticity of Parechovirus family H-box 2A proteins To Be Published 0 0 0 0 7ZUA Crystal Structure of Ljungan virus 4 2A2 protein I222 crystal form 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Structural plasticity of Parechovirus family H-box 2A proteins To Be Published 0 0 0 0 7ZUO Crystal Structure of Ljungan virus 4 2A2 protein, P212121 form 2022-05-12 2023-05-24 von Castelmur, E.,Perrakis, A. Structural Plasticity of Parechovirus H/NC-motif 2A proteins To Be Published 0 0 0 0 7ZUO Crystal Structure of Ljungan virus 4 2A2 protein, P212121 form 2022-05-12 2023-05-24 von Castelmur, E.,Perrakis, A. Structural Plasticity of Parechovirus H/NC-motif 2A proteins To Be Published 0 0 0 0 7QUH 36711084 Siglec-8 in complex with therapeutic Fab AK002. 2022-01-18 2023-05-31 Lenza, M.P.,Atxabal, U.,Nycholat, C.,Oyenarte, I.,Franconetti, A.,Quintana, J.I.,Delgado, S.,Nunez-Franco, R.,Garnica Marroquin, C.T.,Coelho, H.,Unione, L.,Jimenez-Oses, G.,Marcelo, F.,Schubert, M.,Paulson, J.C.,Jimenez-Barbero, J.,Ereno-Orbea, J. Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au 2023 3 204 215 7XX5 Crystal Structure of Nucleosome-H1.3 Linker Histone Assembly (sticky-169a DNA fragment) 2022-05-28 2023-05-31 Adhireksan, Z.,Qiuye, B.,Lee, P.L.,Sharma, D.,Padavattan, S.,Davey, C.A. Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment) To Be Published 0 0 0 0 7XX6 Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment) 2022-05-28 2023-05-31 Adhireksan, Z.,Qiuye, B.,Lee, P.L.,Sharma, D.,Padavattan, S.,Davey, C.A. Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment) To Be Published 0 0 0 0 7ZV9 Crystal structure of FLT3 in complex with a monomeric FLT3 Ligand variant 2022-05-14 2023-05-31 Pannecoucke, E.,Savvides, S.N. Crystal structure of FLT3 in complex with a monomeric FLT3 Ligand variant To Be Published 0 0 0 0 8AN9 37227046 Fucosylated mixed-chirality linear peptide FHP5 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. 2022-08-04 2023-05-31 Personne, H.,Paschoud, T.,Fulgencio, S.,Baeriswyl, S.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem. 2023 66 7570 7583 8ANO 37227046 Fucosylated mixed-chirality linear peptide FHP8 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. 2022-08-05 2023-05-31 Personne, H.,Paschoud, T.,Fulgencio, S.,Baeriswyl, S.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem. 2023 66 7570 7583 8ANR 37227046 Fucosylated alternate chirality linear peptide FHP30 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.6 Angstrom resolution. 2022-08-05 2023-05-31 Personne, H.,Paschoud, T.,Fulgencio, S.,Baeriswyl, S.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem. 2023 66 7570 7583 8AOO 37227046 Fucosylated mixed-chirality linear peptide FHP31 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.2 Angstrom resolution. 2022-08-08 2023-05-31 Personne, H.,Paschoud, T.,Fulgencio, S.,Baeriswyl, S.,Kohler, T.,van Delden, C.,Stocker, A.,Javor, S.,Reymond, J.L. To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem. 2023 66 7570 7583 8AS4 37244255 Crystal structure of human beta-arrestin-1 2022-08-18 2023-06-07 Isaikina, P.,Petrovic, I.,Jakob, R.P.,Sarma, P.,Ranjan, A.,Baruah, M.,Panwalkar, V.,Maier, T.,Shukla, A.K.,Grzesiek, S. A key GPCR phosphorylation motif discovered in arrestin2⋅CCR5 phosphopeptide complexes. Mol.Cell 2023 83 2108 0 8BTS 37234119 Nitrogenase MoFe protein from A. vinelandii alpha double mutant C45A/L158C 2022-11-29 2023-06-07 Cadoux, C.,Ratcliff, D.,Maslac, N.,Gu, W.,Tsakoumagkos, I.,Hoogendoorn, S.,Wagner, T.,Milton, R.D. Nitrogen Fixation and Hydrogen Evolution by Sterically Encumbered Mo-Nitrogenase. Jacs Au 2023 3 1521 1533 8A24 38130174 Lysophospholipase PlaA from Legionella pneumophila str. Corby - iodide soak 2022-06-02 2023-06-14 Hiller, M.,Diwo, M.,Wamp, S.,Gutsmann, T.,Lang, C.,Blankenfeldt, W.,Flieger, A. Structure-function relationships underpin disulfide loop cleavage-dependent activation of Legionella pneumophila lysophospholipase A PlaA. Mol.Microbiol. 2024 121 497 512 8A25 38130174 Lysophospholipase PlaA from Legionella pneumophila str. Corby - complex with PEG fragment 2022-06-02 2023-06-14 Hiller, M.,Diwo, M.,Wamp, S.,Gutsmann, T.,Lang, C.,Blankenfeldt, W.,Flieger, A. Structure-function relationships underpin disulfide loop cleavage-dependent activation of Legionella pneumophila lysophospholipase A PlaA. Mol.Microbiol. 2024 121 497 512 8A29 37567475 Apo 1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa 2022-06-02 2023-06-14 Hamid, R.,Adam, S.,Lacour, A.,Monjas, L.,Kohnke, J.,Hirsch, A.K.H. 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding. J.Biol.Chem. 2023 299 105152 105152 8BOQ A. vinelandii Fe-nitrogenase FeFe protein 2022-11-15 2023-06-14 Trncik, C.,Detemple, F.,Einsle, O. Iron-only Fe-nitrogenase underscores common catalytic principles in biological nitrogen fixation Nat Catal 2023 0 0 0 7ZOZ 37311743 Crystal structure of Siglec-15 in complex with Fab 2022-04-26 2023-06-28 Lenza, M.P.,Egia-Mendikute, L.,Antonana-Vildosola, A.,Soares, C.O.,Coelho, H.,Corzana, F.,Bosch, A.,Manisha, P.,Quintana, J.I.,Oyenarte, I.,Unione, L.,Moure, M.J.,Azkargorta, M.,Atxabal, U.,Sobczak, K.,Elortza, F.,Sutherland, J.D.,Barrio, R.,Marcelo, F.,Jimenez-Barbero, J.,Palazon, A.,Ereno-Orbea, J. Structural insights into Siglec-15 reveal glycosylation dependency for its interaction with T cells through integrin CD11b. Nat Commun 2023 14 3496 3496 7QNL LOV2-DARPIN FUSION - D4_DeltaLOV 2021-12-21 2023-07-05 Mittl, P.R.E. LOV2-DARPIN FUSION - D4_DeltaLOV To Be Published 0 0 0 0 7TAL LOV2-DARPIN fusion : D4_deltaDARP 2021-12-21 2023-07-05 Mittl, P.R. LOV2-DARPIN fusion : D4_deltaDARP To Be Published 0 0 0 0 8A5K 37567475 Structural analysis of 1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding 2022-06-15 2023-07-05 Hamid, R.,Adam, S.,Lacour, A.,Monjas, L.,Kohnke, J.,Hirsch, A.K.H. 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding. J.Biol.Chem. 2023 299 105152 105152 8P9H Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 2023-06-06 2023-07-05 Balourdas, D.I.,Bauer, N.,Knapp, S.,Joerger, A.C.,Structural Genomics Consortium (SGC) Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 to be published 0 0 0 0 8P9K Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 2023-06-06 2023-07-05 Balourdas, D.I.,Bauer, N.,Knapp, S.,Joerger, A.C.,Structural Genomics Consortium (SGC) Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 to be published 0 0 0 0 8A4D 37567475 1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa with a thiamine analog inhibitor 2022-06-10 2023-07-12 Hamid, R.,Adam, S.,Lacour, A.,Monjas, L.,Kohnke, J.,Hirsch, A.K.H. 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding. J.Biol.Chem. 2023 299 105152 105152 8A90 37366538 Crystal structure of FrsH 2022-06-27 2023-07-12 Wirtz, D.A.,Schneberger, N.,Kloppel, S.,Richarz, R.,Geyer, M.,Konig, G.M.,Hagelueken, G.,Crusemann, M. Adenylation Domain-Guided Recruitment of Trans- Acting Nonheme Monooxygenases in Nonribosomal Peptide Biosynthesis. Acs Chem.Biol. 2023 18 1748 1759 8A9C Structure of truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Klebsiella pneumoniae in complex with cofactor TPP 2022-06-28 2023-07-12 Adam, S.,Hirsch, A. Structure of truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Klebsiella pneumoniae in complex with cofactor TPP To Be Published 0 0 0 0 8ATY 37385602 Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). 2022-08-24 2023-07-12 Arifi, S.,Marschner, J.A.,Pollinger, J.,Isigkeit, L.,Heitel, P.,Kaiser, A.,Obeser, L.,Hofner, G.,Proschak, E.,Knapp, S.,Chaikuad, A.,Heering, J.,Merk, D. Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc. 2023 145 14802 14810 8CCQ 37442232 Crystal structure of arsenite oxidase from Pseudorhizobium banfieldiae str. NT-26 (NT-26 Aio) bound to antimony trioxide 2023-01-27 2023-07-12 Engrola, F.,Correia, M.A.S.,Watson, C.,Romao, C.C.,Veiros, L.F.,Romao, M.J.,Santos-Silva, T.,Santini, J.M. Arsenite oxidase in complex with antimonite and arsenite oxyanions: Insights into the catalytic mechanism. J.Biol.Chem. 2023 299 105036 105036 8GQC 37414753 Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.35 angstrom resolution) 2022-08-30 2023-07-12 Qin, B.,Li, Z.,Tang, K.,Wang, T.,Xie, Y.,Aumonier, S.,Wang, M.,Yuan, S.,Cui, S. Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun 2023 14 3999 3999 8CDY 37280636 N-terminal domain of human apolipoprotein E 2023-02-01 2023-07-19 Nemergut, M.,Marques, S.M.,Uhrik, L.,Vanova, T.,Nezvedova, M.,Gadara, D.C.,Jha, D.,Tulis, J.,Novakova, V.,Planas-Iglesias, J.,Kunka, A.,Legrand, A.,Hribkova, H.,Pospisilova, V.,Sedmik, J.,Raska, J.,Prokop, Z.,Damborsky, J.,Bohaciakova, D.,Spacil, Z.,Hernychova, L.,Bednar, D.,Marek, M. Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer's Disease drug candidate. Mol Neurodegener 2023 18 38 38 8CE0 37280636 N-terminal domain of human apolipoprotein E 2023-02-01 2023-07-19 Nemergut, M.,Marques, S.M.,Uhrik, L.,Vanova, T.,Nezvedova, M.,Gadara, D.C.,Jha, D.,Tulis, J.,Novakova, V.,Planas-Iglesias, J.,Kunka, A.,Legrand, A.,Hribkova, H.,Pospisilova, V.,Sedmik, J.,Raska, J.,Prokop, Z.,Damborsky, J.,Bohaciakova, D.,Spacil, Z.,Hernychova, L.,Bednar, D.,Marek, M. Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer's Disease drug candidate. Mol Neurodegener 2023 18 38 38 8OL9 37421602 Anti-FIXa Fab in complex with human des-(Gla-EGF1) FIXa 2023-03-30 2023-07-19 Greisen, P.J.,Yi, L.,Zhou, R.,Zhou, J.,Johansson, E.,Dong, T.,Liu, H.,Johnsen, L.B.,Lund, S.,Svensson, L.A.,Zhu, H.,Thomas, N.,Yang, Z.,Ostergaard, H. Computational design of N-linked glycans for high throughput epitope profiling. Protein Sci. 2023 32 0 0 8AX8 37280636 Human Apolipoprotein E4 (ApoE4) N-terminal domain (space group P3121) 2022-08-31 2023-08-02 Nemergut, M.,Marques, S.M.,Uhrik, L.,Vanova, T.,Nezvedova, M.,Gadara, D.C.,Jha, D.,Tulis, J.,Novakova, V.,Planas-Iglesias, J.,Kunka, A.,Legrand, A.,Hribkova, H.,Pospisilova, V.,Sedmik, J.,Raska, J.,Prokop, Z.,Damborsky, J.,Bohaciakova, D.,Spacil, Z.,Hernychova, L.,Bednar, D.,Marek, M. Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer's Disease drug candidate. Mol Neurodegener 2023 18 38 38 8OQK 37481208 Crystal structure of Tannerella forsythia sugar kinase K1058 2023-04-12 2023-08-02 Stasiak, A.C.,Gogler, K.,Borisova, M.,Fink, P.,Mayer, C.,Stehle, T.,Zocher, G. N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia. J.Biol.Chem. 2023 299 105076 105076 8OQX 37481208 Crystal structure of Tannerella forsythia MurNAc kinase MurK with a phosphate analogue 2023-04-12 2023-08-02 Stasiak, A.C.,Gogler, K.,Borisova, M.,Fink, P.,Mayer, C.,Stehle, T.,Zocher, G. N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia. J.Biol.Chem. 2023 299 105076 105076 8OW7 37481208 Crystal structure of Tannerella forsythia sugar kinase K1058 in complex with N-acetylmuramic acid (MurNAc) 2023-04-27 2023-08-02 Stasiak, A.C.,Gogler, K.,Borisova, M.,Fink, P.,Mayer, C.,Stehle, T.,Zocher, G. N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia. J.Biol.Chem. 2023 299 105076 105076 8OW7 37481208 Crystal structure of Tannerella forsythia sugar kinase K1058 in complex with N-acetylmuramic acid (MurNAc) 2023-04-27 2023-08-02 Stasiak, A.C.,Gogler, K.,Borisova, M.,Fink, P.,Mayer, C.,Stehle, T.,Zocher, G. N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia. J.Biol.Chem. 2023 299 105076 105076 8OW9 37481208 Crystal structure of Tannerella forsythia MurNAc kinase MurK in complex with N-acetylmuramic acid (MurNAc) 2023-04-27 2023-08-02 Stasiak, A.C.,Gogler, K.,Borisova, M.,Fink, P.,Mayer, C.,Stehle, T.,Zocher, G. N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia. J.Biol.Chem. 2023 299 105076 105076 8SIU 37551430 Origin Recognition Complex Associated (ORCA) protein bound to Orc2 2023-04-17 2023-08-02 Sahu, S.,Ekundayo, B.E.,Kumar, A.,Bleichert, F. A dual role for the chromatin reader ORCA/LRWD1 in targeting the origin recognition complex to chromatin. Embo J. 2023 42 0 0 8AED 37605043 Broadly neutralizing DARPin bnD.9 in complex with the HIV-1 envelope variable loop 3 peptide V3 (BG505) 2022-07-13 2023-08-16 Glogl, M.,Friedrich, N.,Cerutti, G.,Lemmin, T.,Kwon, Y.D.,Gorman, J.,Maliqi, L.,Mittl, P.R.E.,Hesselman, M.C.,Schmidt, D.,Weber, J.,Foulkes, C.,Dingens, A.S.,Bylund, T.,Olia, A.S.,Verardi, R.,Reinberg, T.,Baumann, N.S.,Rusert, P.,Dreier, B.,Shapiro, L.,Kwong, P.D.,Pluckthun, A.,Trkola, A. Trapping the HIV-1 V3 loop in a helical conformation enables broad neutralization. Nat.Struct.Mol.Biol. 2023 30 1323 1336 8AH9 36305767 De novo retro-aldolase RAbetaB-16.1 2022-07-21 2023-08-16 Kipnis, Y.,Chaib, A.O.,Vorobieva, A.A.,Cai, G.,Reggiano, G.,Basanta, B.,Kumar, E.,Mittl, P.R.E.,Hilvert, D.,Baker, D. Design and optimization of enzymatic activity in a de novo beta-barrel scaffold. Protein Sci. 2022 31 0 0 8ALX 37679783 Structure of human PD-L1 in complex with inhibitor 2022-08-01 2023-08-16 Rodriguez, I.,Kocik-Krol, J.,Skalniak, L.,Musielak, B.,Wisniewska, A.,Ciesiolkiewicz, A.,Berlicki, L.,Plewka, J.,Grudnik, P.,Stec, M.,Siedlar, M.,Holak, T.A.,Magiera-Mularz, K. Structural and biological characterization of pAC65, a macrocyclic peptide that blocks PD-L1 with equivalent potency to the FDA-approved antibodies. Mol Cancer 2023 22 150 150 8C8V 37679387 Priestia megaterium mupirocin-resistant isoleucyl-tRNA synthetase 2 with a fully-resolved C-terminal tRNA-binding domain complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C8V 37679387 Priestia megaterium mupirocin-resistant isoleucyl-tRNA synthetase 2 with a fully-resolved C-terminal tRNA-binding domain complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C8W 37679387 Priestia megaterium mupirocin hyper-resistant HIGH motif mutant of type 2 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C8W 37679387 Priestia megaterium mupirocin hyper-resistant HIGH motif mutant of type 2 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C9D 37679387 Priestia megaterium W130Q mutant of type 2 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C9D 37679387 Priestia megaterium W130Q mutant of type 2 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue 2023-01-21 2023-08-16 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8Q1Z Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296 2023-08-01 2023-08-16 Wang, G.Q.,Amrhein, J.A.,Knapp, S. Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296 To Be Published 0 0 0 0 8AQ6 38030625 NanoLuc luciferase with bound furimamide in surface allosteric site 2022-08-11 2023-08-23 Nemergut, M.,Pluskal, D.,Horackova, J.,Sustrova, T.,Tulis, J.,Barta, T.,Baatallah, R.,Gagnot, G.,Novakova, V.,Majerova, M.,Sedlackova, K.,Marques, S.M.,Toul, M.,Damborsky, J.,Prokop, Z.,Bednar, D.,Janin, Y.L.,Marek, M. Illuminating the mechanism and allosteric behavior of NanoLuc luciferase. Nat Commun 2023 14 7864 7864 8AQH 38030625 NanoLuc-Y94A luciferase mutant 2022-08-12 2023-08-23 Nemergut, M.,Pluskal, D.,Horackova, J.,Sustrova, T.,Tulis, J.,Barta, T.,Baatallah, R.,Gagnot, G.,Novakova, V.,Majerova, M.,Sedlackova, K.,Marques, S.M.,Toul, M.,Damborsky, J.,Prokop, Z.,Bednar, D.,Janin, Y.L.,Marek, M. Illuminating the mechanism and allosteric behavior of NanoLuc luciferase. Nat Commun 2023 14 7864 7864 8AQI 38030625 NanoLuc luciferase with bound coelenteramide in surface allosteric site 2022-08-12 2023-08-23 Nemergut, M.,Pluskal, D.,Horackova, J.,Sustrova, T.,Tulis, J.,Barta, T.,Baatallah, R.,Gagnot, G.,Novakova, V.,Majerova, M.,Sedlackova, K.,Marques, S.M.,Toul, M.,Damborsky, J.,Prokop, Z.,Bednar, D.,Janin, Y.L.,Marek, M. Illuminating the mechanism and allosteric behavior of NanoLuc luciferase. Nat Commun 2023 14 7864 7864 8AQO Streptavidin with a bisbiothinilated Fe4S4 cluster 2022-08-13 2023-08-23 Igareta, N.V.,Ward, T.R. Hydrophobic probe bound to Streptavidin - 1 To Be Published 0 0 0 0 8B7A 36468686 Tubulin - maytansinoid - 4 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8B7A 36468686 Tubulin - maytansinoid - 4 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8B7B 36468686 Tubulin - maytansinoid - 6 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8B7B 36468686 Tubulin - maytansinoid - 6 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8B7C 36468686 Tubulin-maytansinoid-12 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8B7C 36468686 Tubulin-maytansinoid-12 complex 2022-09-29 2023-08-23 Boiarska, Z.,Perez-Pena, H.,Abel, A.C.,Marzullo, P.,Alvarez-Bernad, B.,Bonato, F.,Santini, B.,Horvath, D.,Lucena-Agell, D.,Vasile, F.,Sironi, M.,Diaz, J.F.,Prota, A.E.,Pieraccini, S.,Passarella, D. Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry 2023 29 0 0 8C8U 37679387 Priestia megaterium mupirocin-resistant isoleucyl-tRNA synthetase 2 complexed with mupirocin 2023-01-21 2023-08-23 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8C8U 37679387 Priestia megaterium mupirocin-resistant isoleucyl-tRNA synthetase 2 complexed with mupirocin 2023-01-21 2023-08-23 Brkic, A.,Leibundgut, M.,Jablonska, J.,Zanki, V.,Car, Z.,Petrovic Perokovic, V.,Marsavelski, A.,Ban, N.,Gruic-Sovulj, I. Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif. Nat Commun 2023 14 5498 5498 8AGQ 37881531 Crystal structure of anthocyanin-related GSTF8 from Populus trichocarpa in complex with (-)-catechin and glutathione 2022-07-20 2023-08-30 Eichenberger, M.,Schwander, T.,Huppi, S.,Kreuzer, J.,Mittl, P.R.E.,Peccati, F.,Jimenez-Oses, G.,Naesby, M.,Buller, R.M. The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis. Nat Catal 2023 6 927 938 8AQY streptavidin mutant S112A with an iridium catalyst for CH activation 2022-08-15 2023-08-30 Igareta, N.V.,Ward, T.R. streptavidin mutant S112A with an iridium catalyst for CH activation To Be Published 0 0 0 0 8AX9 37280636 Human Apolipoprotein E4 (ApoE4) N-terminal domain (space group P212121) 2022-08-31 2023-08-30 Nemergut, M.,Marques, S.M.,Uhrik, L.,Vanova, T.,Nezvedova, M.,Gadara, D.C.,Jha, D.,Tulis, J.,Novakova, V.,Planas-Iglesias, J.,Kunka, A.,Legrand, A.,Hribkova, H.,Pospisilova, V.,Sedmik, J.,Raska, J.,Prokop, Z.,Damborsky, J.,Bohaciakova, D.,Spacil, Z.,Hernychova, L.,Bednar, D.,Marek, M. Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer's Disease drug candidate. Mol Neurodegener 2023 18 38 38 8B5K 37860958 Structure of haloalkane dehalogenase DmmarA from Mycobacterium marinum at pH 6.5 2022-09-23 2023-08-30 Snajdarova, K.,Marques, S.M.,Damborsky, J.,Bednar, D.,Marek, M. Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum. Acta Crystallogr D Struct Biol 2023 79 956 970 8B5O 37860958 Structure of haloalkane dehalogenase DmmarA from Mycobacterium marinum at pH 5.5 2022-09-23 2023-08-30 Snajdarova, K.,Marques, S.M.,Damborsky, J.,Bednar, D.,Marek, M. Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum. Acta Crystallogr D Struct Biol 2023 79 956 970 8BCX 37460131 Crystal structure of NrfA-1 from Geobacter metallireducens 2022-10-17 2023-08-30 Denkhaus, L.,Siffert, F.,Einsle, O. An unusual active site architecture in cytochrome c nitrite reductase NrfA-1 from Geobacter metallireducens. Fems Microbiol.Lett. 2023 370 0 0 8CKP 37574754 X-ray structure of the crystallization-prone form of subfamily III haloalkane dehalogenase DhmeA from Haloferax mediterranei 2023-02-16 2023-08-30 Chmelova, K.,Gao, T.,Polak, M.,Schenkmayerova, A.,Croll, T.I.,Shaikh, T.R.,Skarupova, J.,Chaloupkova, R.,Diederichs, K.,Read, R.J.,Damborsky, J.,Novacek, J.,Marek, M. Multimeric structure of a subfamily III haloalkane dehalogenase-like enzyme solved by combination of cryo-EM and x-ray crystallography. Protein Sci. 2023 32 0 0 8GEW 37462340 H-FABP crystal soaked in a bromo palmitic acid solution 2023-03-07 2023-08-30 Alvarez, H.A.,Cousido-Siah, A.,Espinosa, Y.R.,Podjarny, A.,Carlevaro, C.M.,Howard, E. Lipid exchange in crystal-confined fatty acid binding proteins: X-ray evidence and molecular dynamics explanation. Proteins 2023 91 1525 1534 8OK4 37656766 Variant Surface Glycoprotein VSG11wt-Oil 2023-03-27 2023-09-13 Dakovic, S.,Zeelen, J.P.,Gkeka, A.,Chandra, M.,van Straaten, M.,Foti, K.,Zhong, J.,Vlachou, E.P.,Aresta-Branco, F.,Verdi, J.P.,Papavasiliou, F.N.,Stebbins, C.E. A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis 2023 17 0 0 8OK5 37656766 Variant Surface Glycoprotein VSG11 monomer with iodine 2023-03-27 2023-09-13 Dakovic, S.,Zeelen, J.P.,Gkeka, A.,Chandra, M.,van Straaten, M.,Foti, K.,Zhong, J.,Vlachou, E.P.,Aresta-Branco, F.,Verdi, J.P.,Papavasiliou, F.N.,Stebbins, C.E. A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis 2023 17 0 0 8OK6 37656766 Variant Surface Glycoprotein VSG11 two monomers 2023-03-27 2023-09-13 Dakovic, S.,Zeelen, J.P.,Gkeka, A.,Chandra, M.,van Straaten, M.,Foti, K.,Zhong, J.,Vlachou, E.P.,Aresta-Branco, F.,Verdi, J.P.,Papavasiliou, F.N.,Stebbins, C.E. A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis 2023 17 0 0 8OK8 37656766 Variant Surface Glycoprotein VSG615 2023-03-27 2023-09-13 Dakovic, S.,Zeelen, J.P.,Gkeka, A.,Chandra, M.,van Straaten, M.,Foti, K.,Zhong, J.,Vlachou, E.P.,Aresta-Branco, F.,Verdi, J.P.,Papavasiliou, F.N.,Stebbins, C.E. A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis 2023 17 0 0 8ONH 37656766 Variant Surface Glycoprotein VSG11wt-Oil 2023-04-03 2023-09-13 Dakovic, S.,Zeelen, J.P.,Gkeka, A.,Chandra, M.,van Straaten, M.,Foti, K.,Zhong, J.,Vlachou, E.P.,Aresta-Branco, F.,Verdi, J.P.,Papavasiliou, F.N.,Stebbins, C.E. A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis 2023 17 0 0 8P5Y 37671593 Artificial transfer hydrogenase with a Mn-12 cofactor and Streptavidin S112Y-K121M mutant 2023-05-24 2023-09-13 Wang, W.,Tachibana, R.,Zou, Z.,Chen, D.,Zhang, X.,Lau, K.,Pojer, F.,Ward, T.R.,Hu, X. Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8P5Z 37671593 Artificial transfer hydrogenase with a Mn-5 cofactor and Streptavidin S112Y-K121M mutant 2023-05-24 2023-09-13 Wang, W.,Tachibana, R.,Zou, Z.,Chen, D.,Zhang, X.,Lau, K.,Pojer, F.,Ward, T.R.,Hu, X. Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8PVP Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18 2023-07-18 2023-09-20 Kraemer, A.,Greco, F.,Gerninghaus, J.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18 To Be Published 0 0 0 0 8OMF 37712434 Crystal structure of hKHK-C in complex with compound-4 2023-03-31 2023-09-27 Ebenhoch, R.,Bauer, M.,Romig, H.,Gottschling, D.,Kley, J.T.,Heine, N.,Weber, A.,Uphues, I.,Nar, H.,Pautsch, A. Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol 2023 79 871 880 8OMG 37712434 Crystal structure of mKHK (apo) 2023-03-31 2023-09-27 Ebenhoch, R.,Bauer, M.,Romig, H.,Gottschling, D.,Kley, J.T.,Heine, N.,Weber, A.,Uphues, I.,Nar, H.,Pautsch, A. Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol 2023 79 871 880 8OYP 37777157 Crystal structure of Ubiquitin specific protease 11 (USP11) in complex with a substrate mimetic 2023-05-05 2023-10-18 Maurer, S.K.,Mayer, M.P.,Ward, S.J.,Boudjema, S.,Halawa, M.,Zhang, J.,Caulton, S.G.,Emsley, J.,Dreveny, I. Ubiquitin-specific protease 11 structure in complex with an engineered substrate mimetic reveals a molecular feature for deubiquitination selectivity. J.Biol.Chem. 2023 299 105300 105300 8QKT Structure of a nucleosome composed of a palindromic 167-base pair blunt-ended DNA fragment 2023-09-17 2023-10-18 Ma, Z.,Davey, C.A. Structure of a nucleosome composed of a palindromic 167-base pair blunt-ended DNA fragment To Be Published 0 0 0 0 8BAP 38026814 Eugenol Oxidase (EUGO) from Rhodococcus jostii RHA1, eightfold mutant active on propanol syringol 2022-10-11 2023-10-25 Guo, Y.,Alvigini, L.,Saifuddin, M.,Ashley, B.,Trajkovic, M.,Alonso-Cotchico, L.,Mattevi, A.,Fraaije, M.W. One-Pot Biocatalytic Synthesis of rac -Syringaresinol from a Lignin-Derived Phenol. Acs Catalysis 2023 13 14639 14649 8QT5 Crystal structure of Arabidopsis thaliana 14-3-3 isoform lambda in complex with a phosphopeptide from the transcription factor BZR1. 2023-10-12 2023-10-25 Obergfell, E.,Hohmann, U.,Moretti, A. Mechanistic insights into the function of 14-3-3 proteins as negative regulators of brassinosteroid signaling. To Be Published 0 0 0 0 8PI6 37880066 Crystal structure of the monomeric zinc free human insulin A22K, B3E, B26E, B29R, desB30 precursor with a Ser-Glu-Asp-Trp-Trp-Arg C-peptide and a Glu-Glu-Gly-Glu-Pro-Arg N-terminal extension 2023-06-21 2023-11-08 Kjeldsen, T.,Andersen, A.S.,Hubalek, F.,Johansson, E.,Kreiner, F.F.,Schluckebier, G.,Kurtzhals, P. Molecular engineering of insulin for recombinant expression in yeast. Trends Biotechnol 2024 42 464 478 8PW8 38470714 Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA2) 2023-07-19 2023-11-08 Corbeski, I.,Vargas-Rosales, P.A.,Bedi, R.K.,Deng, J.,Coelho, D.,Braud, E.,Iannazzo, L.,Li, Y.,Huang, D.,Etheve-Quelquejeu, M.,Cui, Q.,Caflisch, A. The catalytic mechanism of the RNA methyltransferase METTL3. Elife 2024 12 0 0 8PW9 38470714 Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA1) 2023-07-19 2023-11-08 Corbeski, I.,Vargas-Rosales, P.A.,Bedi, R.K.,Deng, J.,Coelho, D.,Braud, E.,Iannazzo, L.,Li, Y.,Huang, D.,Etheve-Quelquejeu, M.,Cui, Q.,Caflisch, A. The catalytic mechanism of the RNA methyltransferase METTL3. Elife 2024 12 0 0 8PWA 38470714 Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA4) 2023-07-19 2023-11-08 Corbeski, I.,Vargas-Rosales, P.A.,Bedi, R.K.,Deng, J.,Coelho, D.,Braud, E.,Iannazzo, L.,Li, Y.,Huang, D.,Etheve-Quelquejeu, M.,Cui, Q.,Caflisch, A. The catalytic mechanism of the RNA methyltransferase METTL3. Elife 2024 12 0 0 8PWB 38470714 Crystal structure of the human METTL3-METTL14 in complex with a bisubstrate analogue (BA6) 2023-07-19 2023-11-08 Corbeski, I.,Vargas-Rosales, P.A.,Bedi, R.K.,Deng, J.,Coelho, D.,Braud, E.,Iannazzo, L.,Li, Y.,Huang, D.,Etheve-Quelquejeu, M.,Cui, Q.,Caflisch, A. The catalytic mechanism of the RNA methyltransferase METTL3. Elife 2024 12 0 0 8QTC Crystal structure of Arabidopsis thaliana 14-3-3 omega in complex with a phosphopeptide from the transcription factor BZR1. 2023-10-12 2023-11-15 Obergfell, E.,Hohmann, U.,Moretti, A. Mechanistic insights into the function of 14-3-3 proteins as negative regulators of brassinosteroid signaling. To Be Published 0 0 0 0 8QTT Crystal structure of a C-terminally truncated version of Arabidopsis thaliana 14-3-3 omega in complex with a phosphopeptide from the inhibitor protein BKI1. 2023-10-13 2023-11-15 Obergfell, E.,Hohmann, U.,Moretti, A.,Hothorn, M. Mechanistic insights into the function of 14-3-3 proteins as negative regulators of brassinosteroid signaling. To Be Published 0 0 0 0 8BLX Engineered Fructosyl Peptide Oxidase - X02A mutant 2022-11-10 2023-11-22 Estiri, H.,Bhattacharya, S.,Rodriguez-Buitrago, J.A.,Parisini, E. Engineered Fructosyl Peptide Oxidase - X02A mutant To Be Published 0 0 0 0 8BMU Engineered Fructosyl Peptide Oxidase - X04 mutant 2022-11-11 2023-11-22 Estiri, H.,Bhattacharya, S.,Rodriguez-Buitrago, J.A.,Parisini, E. Engineered Fructosyl Peptide Oxidase - X04 mutant To Be Published 0 0 0 0 8Q3Y 38033326 Crystal structure of apo Can2 from Thermoanaerobacter brockii 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8Q3Z 38033326 Crystal structure of cA4-bound Can2 from Thermoanaerobacter brockii 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8Q40 38033326 Crystal structure of cA4 activated Can2 in complex with a cleaved DNA substrate 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8Q41 38033326 Crystal structure of Can2 (E341A) bound to cA4 and TTTAAA ssDNA 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8Q42 38033326 Crystal structure of cA4-bound Can2 (E341A) in complex with oligo-A DNA 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8Q43 38033326 Crystal structure of cA4-bound Can2 (E341A) in complex with oligo-C DNA 2023-08-04 2023-11-22 Jungfer, K.,Sigg, A.,Jinek, M. Substrate selectivity and catalytic activation of the type III CRISPR ancillary nuclease Can2. Nucleic Acids Res. 2024 52 462 473 8QQY Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 2023-10-06 2023-11-22 Zhubi, R.,Gerninghaus, J.,Knapp, S.,Kraemer, A.,Structural Genomics Consortium (SGC) Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 To Be Published 0 0 0 0 8QTF Crystal structure of a C-terminally truncated version of Arabidopsis thaliana 14-3-3 omega in complex with a phosphopeptide from the transcription factor BZR1. 2023-10-12 2023-11-22 Obergfell, E.,Hohmann, U.,Moretti, A.,Hothorn, M. Mechanistic insights into the function of 14-3-3 proteins as negative regulators of brassinosteroid signaling. To Be Published 0 0 0 0 8CIY 38278788 DNA-polymerase sliding clamp (DnaN) from Escherichia coli in complex with Cyclohexyl-Griselimycin. 2023-02-11 2023-11-29 Fu, C.,Liu, Y.,Walt, C.,Rasheed, S.,Bader, C.D.,Lukat, P.,Neuber, M.,Haeckl, F.P.J.,Blankenfeldt, W.,Kalinina, O.V.,Muller, R. Elucidation of unusual biosynthesis and DnaN-targeting mode of action of potent anti-tuberculosis antibiotics Mycoplanecins. Nat Commun 2024 15 791 791 8P1X 38000019 TarM(Se)_G117R-UDP-glucose 2023-05-13 2023-12-06 Guo, Y.,Du, X.,Krusche, J.,Beck, C.,Ali, S.,Walter, A.,Winstel, V.,Mayer, C.,Codee, J.D.C.,Peschel, A.,Stehle, T. Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition. Sci Adv 2023 9 0 0 8P20 38000019 TarM(Se)_G117R-UDP-4RboP-glucose 2023-05-14 2023-12-06 Guo, Y.,Du, X.,Krusche, J.,Beck, C.,Ali, S.,Walter, A.,Winstel, V.,Mayer, C.,Codee, J.D.C.,Peschel, A.,Stehle, T. Invasive Staphylococcus epidermidis uses a unique processive wall teichoic acid glycosyltransferase to evade immune recognition. Sci Adv 2023 9 0 0 8Q2Q Crystal structure of YTHDC1 in complex with Compound 2b (YL_32) 2023-08-03 2023-12-06 Bedi, R.K.,Li, Y.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 2b (YL_32) To Be Published 0 0 0 0 8Q2R Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Li, Y.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431) To Be Published 0 0 0 0 8Q2S Crystal structure of YTHDC1 in complex with Compound 4 (ZA_232) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 4 (ZA_232) To Be Published 0 0 0 0 8Q2T Crystal structure of YTHDC1 in complex with Compound 5 (ZA_236) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 5 (ZA_236) To Be Published 0 0 0 0 8Q2U Crystal structure of YTHDC1 in complex with Compound 6 (ZA_308) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 6 (ZA_308) To Be Published 0 0 0 0 8Q2V Crystal structure of YTHDC1 in complex with Compound 7 (ZA_560) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 7 (ZA_560) To Be Published 0 0 0 0 8Q2W Crystal structure of YTHDC1 in complex with Compound 8 (CS_01) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 8 (CS_01) To Be Published 0 0 0 0 8Q2X Crystal structure of YTHDC1 in complex with Compound 10 (ZA_294) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 10 (ZA_294) To Be Published 0 0 0 0 8Q2Y Crystal structure of YTHDC1 in complex with Compound 11 (ZA_572) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 11 (ZA_572) To Be Published 0 0 0 0 8Q31 Crystal structure of YTHDC1 in complex with Compound 12 (ZA_341) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 12 (ZA_341) To Be Published 0 0 0 0 8Q32 Crystal structure of YTHDC1 in complex with Compound 13 (ZA_364) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 13 (ZA_364) To Be Published 0 0 0 0 8Q33 Crystal structure of YTHDC1 in complex with Compound 15 (ZA_343) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 15 (ZA_343) To Be Published 0 0 0 0 8Q35 Crystal structure of YTHDC1 in complex with Compound 16 (ZA_354) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 16 (ZA_354) To Be Published 0 0 0 0 8Q37 Crystal structure of YTHDC1 in complex with Compound 18 (ZA_312) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 18 (ZA_312) To Be Published 0 0 0 0 8Q38 Crystal structure of YTHDC1 in complex with Compound 19 (ZA_347) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 19 (ZA_347) To Be Published 0 0 0 0 8Q39 Crystal structure of YTHDC1 in complex with Compound 21 (ZA_515) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 21 (ZA_515) To Be Published 0 0 0 0 8Q3A Crystal structure of YTHDC1 in complex with Compound 22 (ZA_393) 2023-08-03 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 22 (ZA_393) To Be Published 0 0 0 0 8Q3G Crystal structure of YTHDC1 in complex with Compound 23 (ZA_385) 2023-08-04 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 23 (ZA_385) To Be Published 0 0 0 0 8Q4M Crystal structure of YTHDC1 in complex with Compound 25 (ZA_349) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 25 (ZA_349) To Be Published 0 0 0 0 8Q4N Crystal structure of YTHDC1 in complex with Compound 26 (ZA_513) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 26 (ZA_513) To Be Published 0 0 0 0 8Q4P Crystal structure of YTHDC1 in complex with Compound 27 (ZA_309) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 27 (ZA_309) To Be Published 0 0 0 0 8Q4Q Crystal structure of YTHDC1 in complex with Compound 29 (ZA_337) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 29 (ZA_337) To Be Published 0 0 0 0 8Q4R Crystal structure of YTHDC1 in complex with Compound 30 (ZA_326) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 30 (ZA_326) To Be Published 0 0 0 0 8Q4T Crystal structure of YTHDC1 in complex with Compound 31 (ZA_400) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 31 (ZA_400) To Be Published 0 0 0 0 8Q4U Crystal structure of YTHDC1 in complex with Compound 36 (ZA_540b) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 36 (ZA_540b) To Be Published 0 0 0 0 8Q4V Crystal structure of YTHDC1 in complex with Compound 37 (ZA_356) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 37 (ZA_356) To Be Published 0 0 0 0 8Q4W Crystal structure of YTHDC1 in complex with Compound 40 (CS_3a) 2023-08-07 2023-12-06 Bedi, R.K.,Zalesak, F.,Caflisch, A. Crystal structure of YTHDC1 in complex with Compound 40 (CS_3a) To Be Published 0 0 0 0 8BS4 Crystal structure of YTHDF1 YTH domain dimer 2022-11-24 2023-12-13 Bedi, R.K.,Caflisch, A. Crystal structure of YTHDF1 YTH domain dimer To Be Published 0 0 0 0 8BS5 Crystal structure of YTHDF3 YTH domain open conformation 2022-11-24 2023-12-13 Bedi, R.K.,Caflisch, A. Crystal structure of YTHDF3 YTH domain open conformation To Be Published 0 0 0 0 8BS6 Crystal structure of YTHDF3 disulfide mutant (closed conformation) 2022-11-24 2023-12-13 Bedi, R.K.,Li, Y.,Caflisch, A. Crystal structure of YTHDF3 disulfide mutant (closed conformation) To Be Published 0 0 0 0 8P8G 38034976 Nitrogenase MoFe protein from A. vinelandii beta double mutant D353G/D357G 2023-06-01 2023-12-13 Cadoux, C.,Maslac, N.,Di Luzio, L.,Ratcliff, D.,Gu, W.,Wagner, T.,Milton, R.D. The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for Activity. Jacs Au 2023 3 2993 2999 8QBA 38264790 Sperm whale myoblogin mutant H64V V68A in complex with glycine ethyl ester 2023-08-24 2023-12-13 Tinzl, M.,Diedrich, J.V.,Mittl, P.R.E.,Clemancey, M.,Reiher, M.,Proppe, J.,Latour, J.M.,Hilvert, D. Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. J.Am.Chem.Soc. 2024 146 1957 1966 8QBC 38264790 Reactive amide intermediate in sperm whale myoglobin mutant H64V V68A 2023-08-24 2023-12-13 Tinzl, M.,Diedrich, J.V.,Mittl, P.R.E.,Clemancey, M.,Reiher, M.,Proppe, J.,Latour, J.M.,Hilvert, D. Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. J.Am.Chem.Soc. 2024 146 1957 1966 8QFL 38095354 Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with iron 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QFM 38095354 Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with manganese 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QFN 38095354 Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with manganese and in presence of catalase aerobic 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QFO 38095354 Ergothioneine dioxygenase, variant Y149F, from Thermocatellispora tengchongensis in complex with manganese 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QFP 38095354 Ergothioneine dioxygenase from Thermocatellispora tengchongensis in complex with manganese and in presence of catalase anaerobic 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QFQ 38095354 Ergothioneine dioxygenase, variant H147A, from Thermocatellispora tengchongensis in complex with manganese 2023-09-04 2023-12-27 Nalivaiko, E.Y.,Vasseur, C.M.,Seebeck, F.P. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8QV7 Crystal structure of human TDO with alpha-methyl-L-tryptophan 2023-10-17 2024-01-17 Lotz-Jenne, C.,Lange, R.,Cren, S.,Bourquin, G.,Goglia, L.,Kimmerlin, T.,Wicki, M.,Mueller, M.,Artico, N.,Ackerknecht, S.,Joesch, C.,Mac Sweeney, A. Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv 2024 0 0 0 8R5Q Structure of apo TDO with a bound inhibitor 2023-11-17 2024-01-17 Lotz-Jenne, C.,Lange, R.,Cren, S.,Bourquin, G.,Goglia, L.,Kimmerlin, T.,Wicki, M.,Mueller, M.,Artico, N.,Ackerknecht, S.,Joesch, C.,Mac Sweeney, A. Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv 2024 0 0 0 8OON 38243071 Glutamine synthetase from Methanothermococcus thermolithotrophicus at a resolution of 2.43 A 2023-04-05 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OOO 38243071 Glutamine synthetase from Methanothermococcus thermolithotrophicus in complex with 2-oxoglutarate and MgATP at 2.15 A resolution 2023-04-05 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OOQ 38243071 Glutamine synthetase from Methanothermococcus thermolithotrophicus in complex with 2-oxoglutarate and Mg at 2.91 A resolution 2023-04-05 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OOW 38243071 Glutamine synthetase from Methermicoccus shengliensis at a resolution of 2.64 A 2023-04-06 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OOX 38243071 Glutamine synthetase from Methermicoccus shengliensis at a resolution of 3.09 A 2023-04-06 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OOZ 38243071 Glutamine synthetase from Methermicoccus shengliensis in complex with MgATP at 2.7 A resolution 2023-04-06 2024-01-24 Muller, M.C.,Lemaire, O.N.,Kurth, J.M.,Welte, C.U.,Wagner, T. Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations. Commun Biol 2024 7 111 111 8OQJ 38324697 Peripheral subunit binding domain of the E. coli Dihydrolipoamide Acetyltransferase (E2) of the pyruvate dehydrogenase complex 2023-04-12 2024-02-07 Meinhold, S.,Zdanowicz, R.,Giese, C.,Glockshuber, R. Dimerization of a 5-kDa domain defines the architecture of the 5-MDa gammaproteobacterial pyruvate dehydrogenase complex. Sci Adv 2024 10 0 0 8OSY 38324697 Trimeric catalytic domain of the E. coli Dihydrolipoamide Acetyltransferase (E2) of the pyruvate dehydrogenase complex 2023-04-20 2024-02-07 Meinhold, S.,Zdanowicz, R.,Giese, C.,Glockshuber, R. Dimerization of a 5-kDa domain defines the architecture of the 5-MDa gammaproteobacterial pyruvate dehydrogenase complex. Sci Adv 2024 10 0 0 8R11 Structure of compound 7 bound to SARS-CoV-2 main protease 2023-11-01 2024-02-07 Mac Sweeney, A.,Hazemann, J. Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published 0 0 0 0 8R14 Structure of compound 11 bound to SARS-CoV-2 main protease 2023-11-01 2024-02-07 Mac Sweeney, A.,Hazemann, J. Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published 0 0 0 0 8R16 Structure of compound 12 bound to SARS-CoV-2 main protease 2023-11-01 2024-02-07 Mac Sweeney, A.,Hazemann, J. Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches To Be Published 0 0 0 0 8CHU Crystal structure of human PURA repeat I-II K97E mutant 2023-02-08 2024-02-21 Janowski, R.,Niessing, D. PURA Syndrome-causing mutations impair PUR-domain integrity and affect P-body association To Be Published 0 0 0 0 8CHV Crystal structure of human PURA (fragment Glu57-Glu212, PUR repeat I and II) R140P mutant 2023-02-08 2024-02-21 Janowski, R.,Niessing, D. PURA Syndrome-causing mutations impair PUR-domain integrity and affect P-body association To Be Published 0 0 0 0 8CHW Crystal structure of human PURA (fragment Pro216-Lys280, PUR repeat III) 2023-02-08 2024-02-21 Janowski, R.,Niessing, D. PURA Syndrome-causing mutations impair PUR-domain integrity and affect P-body association To Be Published 0 0 0 0 8CKH Crystal structure of IspE from Klebsiella pneumoniae 2023-02-15 2024-02-28 Hamid, R. Crystal structure of IspE from Klebsiella pneumoniae To Be Published 0 0 0 0 8CNC Structure of compound 1 bound KMT9 2023-02-22 2024-03-06 Sheng, W.,Eric, M.,Roland, S. Structure of compound 1 bound KMT9 To Be Published 0 0 0 0 8Q9U 38389448 S-methylthiourocanate hydratase, variant R450A, from Variovorax sp. RA8 in complex with NAD+ 2023-08-21 2024-03-06 Vasseur, C.M.,Karunasegaram, D.,Seebeck, F.P. Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase. Acs Chem.Biol. 2024 19 718 724 8Q9V 38389448 S-methylthiourocanate hydratase from Variovorax sp. RA8 in complex with NAD+ and imidazolone propionate 2023-08-21 2024-03-06 Vasseur, C.M.,Karunasegaram, D.,Seebeck, F.P. Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase. Acs Chem.Biol. 2024 19 718 724 8CPQ Crystal structure of human protein disulfide isomerase PDIA6 domain b 2023-03-03 2024-03-13 Leder, A.L.,Jakob, R.P.,Maier, T.,Hiller, S. Crystal structure of human protein disulfide isomerase PDIA6 domain b To Be Published 0 0 0 0 8PAT 38425897 Structure of the E.coli DNA polymerase sliding clamp with a covalently bound peptide 3. 2023-06-08 2024-03-13 Compain, G.,Monsarrat, C.,Blagojevic, J.,Brillet, K.,Dumas, P.,Hammann, P.,Kuhn, L.,Martiel, I.,Engilberge, S.,Olieric, V.,Wolff, P.,Burnouf, D.Y.,Wagner, J.,Guichard, G. Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp. Jacs Au 2024 4 432 440 8PAY 38425897 Structure of the E.coli DNA polymerase sliding clamp with a covalently bound peptide 2. 2023-06-08 2024-03-13 Compain, G.,Monsarrat, C.,Blagojevic, J.,Brillet, K.,Dumas, P.,Hammann, P.,Kuhn, L.,Martiel, I.,Engilberge, S.,Olieric, V.,Wolff, P.,Burnouf, D.Y.,Wagner, J.,Guichard, G. Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp. Jacs Au 2024 4 432 440 8QE1 38466661 Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 2023-08-30 2024-03-20 Atkinson, S.J.,Bagal, S.K.,Argyrou, A.,Askin, S.,Cheung, T.,Chiarparin, E.,Coen, M.,Collie, I.T.,Dale, I.L.,De Fusco, C.,Dillman, K.,Evans, L.,Feron, L.J.,Foster, A.J.,Grondine, M.,Kantae, V.,Lamont, G.M.,Lamont, S.,Lynch, J.T.,Nilsson Lill, S.,Robb, G.R.,Saeh, J.,Schimpl, M.,Scott, J.S.,Smith, J.,Srinivasan, B.,Tentarelli, S.,Vazquez-Chantada, M.,Wagner, D.,Walsh, J.J.,Watson, D.,Williamson, B. Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem. 2024 67 4541 4559 8Q36 38495982 Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Foamy Virus GAG Peptide-Au[I] Compound) 2023-08-03 2024-03-27 Batchelor, L.K.,De Falco, L.,Dyson, P.J.,Davey, C.A. Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv 2024 14 8718 8725 8Q3E 38495982 High Resolution Structure of Nucleosome Core with Bound Foamy Virus GAG Peptide 2023-08-04 2024-03-27 Batchelor, L.K.,De Falco, L.,Dyson, P.J.,Davey, C.A. Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv 2024 14 8718 8725 8Q3M 38495982 Structure of Nucleosome Core with a Bound Kaposi Sarcoma Associated Herpesvirus LANA Peptide Having a Methionine to Ornithine Substitution 2023-08-04 2024-03-27 Batchelor, L.K.,De Falco, L.,Dyson, P.J.,Davey, C.A. Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv 2024 14 8718 8725 8Q3X 38495982 Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Kaposi Sarcoma Associated Herpesvirus LANA Peptide-Au[I] Compound) 2023-08-04 2024-03-27 Batchelor, L.K.,De Falco, L.,Dyson, P.J.,Davey, C.A. Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv 2024 14 8718 8725 8QGW 38503292 Crystal structure of oxidized respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to oxidized 3-acetylpyridine adenine dinucleotide 2023-09-06 2024-04-03 Wohlwend, D.,Merono, L.,Bucka, S.,Ritter, K.,Jessen, H.J.,Friedrich, T. Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I. Structure 2024 0 0 0 8QH4 38503292 Crystal structure of reduced respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to oxidized 3-acetylpyridine adenine dinucleotide 2023-09-06 2024-04-03 Wohlwend, D.,Merono, L.,Bucka, S.,Ritter, K.,Jessen, H.J.,Friedrich, T. Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I. Structure 2024 0 0 0 8QHK 38503292 Crystal structure of reduced respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to reduced 3-acetylpyridine adenine dinucleotide 2023-09-08 2024-04-03 Wohlwend, D.,Merono, L.,Bucka, S.,Ritter, K.,Jessen, H.J.,Friedrich, T. Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I. Structure 2024 0 0 0 8RTZ The structure of E. coli penicillin binding protein 3 (PBP3) in complex with a bicyclic peptide inhibitor 2024-01-29 2024-04-03 Rowland, C.E.,Newman, H.,Martin, T.T.,Dods, R.,Bournakas, N.,Wagstaff, J.M.,Lewis, N.,Stanway, S.J.,Blamforth, M.,Kessler, C.,van Rietschoten, K.,Bellini, D.,Roper, D.I.,Lloyd, A.J.,Dowson, C.G.,Skynner, M.J.,Beswick, P.,Dawson, M. Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle) Antimicrobial Inhibitor of Escherichia coli PBP3 To Be Published 0 0 0 0 8YTI Crystal Structure of Nucleosome-H1x Linker Histone Assembly (sticky-169a DNA fragment) 2024-03-26 2024-04-03 Adhireksan, Z.,Sharma, D.,Qiuye, B.,Lee, P.L.,Padavattan, S.,Davey, C.A. Linker Histones Associate Heterogeneously with Nucleosomes in the Condensed State To Be Published 0 0 0 0 8ONK Human insulin in complex with the analytical antibody S1 Fab and the analytical antibody HUI-001 Fab 2023-04-03 2024-04-10 Christoffersen, S.,Baumann, K.,Millner, A.H.,Toft-Hansen, H.,Johansson, E.,Thorlaksen, C.,Skov, P.S. Macromolecular structure of insulin and IgE clonality impacts IgE-mediated activation of sensitized basophils To Be Published 0 0 0 0 8OO1 Wide inward-open liganded UraA in complex with a conformation-selective synthetic nanobody 2023-04-04 2024-04-10 Kuhn, B.T.,Zoeller, J.,Zimmermann, I.,Gemeinhardt, T.,Oezkul, D.,Langer, J.D.,Seeger, M.A.,Geertsma, E.R. Interdomain-linkers control conformational transitions in an SLC23 elevator transporter to be published 0 0 0 0