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Structures of Two Core Subunits of the Bacterial Type Iv Secretion System, Virb8 from Brucella Suis and Comb10 from Helicobacter Pylori Proc.Natl.Acad.Sci.USA 2005 102 4596 0 2BO9 15738388 Human carboxypeptidase A4 in complex with human latexin. 2005-04-08 2005-04-15 Pallares, I.,Bonet, R.,Garcia-Castellanos, R.,Ventura, S.,Aviles, F.X.,Vendrell, J.,Gomis-Rueth, F.X. Structure of Human Carboxypeptidase A4 with its Endogenous Protein Inhibitor, Latexin. Proc.Natl.Acad.Sci.USA 2005 102 3978 0 1U3A 15755450 mutant DsbA 2004-07-21 2005-05-03 Ondo-Mbele, E.,Vives, C.,Kone, A.,Serre, L. Intriguing conformation changes associated with the trans/cis isomerization of a prolyl residue in the active site of the DsbA C33A mutant J.Mol.Biol. 2005 347 555 563 2BKI 15944696 Myosin VI nucleotide-free (MDinsert2-IQ) crystal structure 2005-02-16 2005-06-07 Menetrey, J.,Bahloul, A.,Wells, A.,Yengo, C.,Morris, C.,Sweeney, H.L.,Houdusse, A. The Structure of the Myosin Vi Motor Reveals the Mechanism of Directionality Reversal Nature 2005 435 779 0 1YZ7 15952781 Crystal structure of a C-terminal segment of the alpha subunit of aIF2 from Pyrococcus abyssi 2005-02-28 2005-06-28 Yatime, L.,Schmitt, E.,Blanquet, S.,Mechulam, Y. Structure-Function Relationships of the Intact aIF2alpha Subunit from the Archaeon Pyrococcus abyssi Biochemistry 2005 44 8749 8756 1ZCD 15988517 Crystal structure of the Na+/H+ antiporter NhaA 2005-04-11 2005-07-05 Hunte, C.,Screpanti, E.,Venturi, M.,Rimon, A.,Padan, E.,Michel, H. Structure of a Na+/H+ antiporter and insights into mechanism of action and regulation by pH. Nature 2005 435 1197 1202 2BMU 16095620 UMP KINASE FROM PYROCOCCUS FURIOSUS COMPLEXED WITH ITS SUBSTRATE UMP AND ITS SUBSTRATE ANALOG AMPPNP 2005-03-16 2005-07-25 Marco-Marin, C.,Gil-Ortiz, F.,Rubio, V. The Crystal Structure of Pyrococcus Furiosus Ump Kinase Provides Insight Into Catalysis and Regulation in Microbial Pyrimidine Nucleotide Biosynthesis. J.Mol.Biol. 2005 352 438 0 2BOO 16041069 The crystal structure of Uracil-DNA N-Glycosylase (UNG) from Deinococcus radiodurans. 2005-04-13 2005-07-27 Leiros, I.,Moe, E.,Smalas, A.O.,Mcsweeney, S. Structure of the Uracil-DNA N-Glycosylase (Ung) from Deinococcus Radiodurans. Acta Crystallogr.,Sect.D 2005 61 1049 0 1XTZ 16054529 Crystal structure of the S. cerevisiae D-ribose-5-phosphate isomerase: comparison with the archeal and bacterial enzymes 2004-10-25 2005-08-30 Graille, M.,Meyer, P.,Leulliot, N.,Sorel, I.,Janin, J.,Van Tilbeurgh, H.,Quevillon-Cheruel, S. Crystal structure of the S. cerevisiae D-ribose-5-phosphate isomerase: comparison with the archaeal and bacterial enzymes Biochimie 2005 87 763 769 2BVY 16171384 The structure and characterization of a modular endo-beta-1,4-mannanase from Cellulomonas fimi 2005-07-04 2005-09-26 Le Nours, J.,Anderson, L.,Stoll, D.,Stalbrand, H.,Lo Leggio, L. The Structure and Characterization of a Modular Endo-Beta-1,4-Mannanase from Cellulomonas Fimi Biochemistry 2005 44 12700 0 2B43 Crystal structure of the Norwalk virus RNA dependent RNA polymerase from strain Hu/NLV/Dresden174/1997/GE 2005-09-22 2005-10-04 Hogbom, M.,Rohayem, J.,Unge, T.,Jones, T.A. Crystal structure of the Norwalk virus RNA dependent RNA polymerase from strain Hu/NLV/Dresden174/1997/GE To be Published 0 0 0 0 2C31 16216870 CRYSTAL STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH THE COFACTOR DERIVATIVE THIAMIN-2-THIAZOLONE DIPHOSPHATE AND ADENOSINE DIPHOSPHATE 2005-10-03 2005-10-07 Berthold, C.L.,Moussatche, P.,Richards, N.G.J.,Lindqvist, Y. Structural Basis for Activation of the Thiamin Diphosphate-Dependent Enzyme Oxalyl-Coa Decarboxylase by Adenosine Diphosphate. J.Biol.Chem. 2005 280 41645 0 2BX2 16237448 Catalytic domain of E. coli RNase E 2005-07-21 2005-10-14 Callaghan, A.J.,Marcaida, M.J.,Stead, J.A.,Mcdowall, K.J.,Scott, W.G.,Luisi, B.F. Structure of E. Coli Rnase E Catalytic Domain and Implications for RNA Processing and Turnover Nature 2005 437 1187 0 2C0B 16237448 Catalytic domain of E. coli RNase E in complex with 13-mer RNA 2005-08-30 2005-10-14 Callaghan, A.J.,Marcaida, M.J.,Stead, J.A.,Mcdowall, K.J.,Scott, W.G.,Luisi, B.F. Structure of E. 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Mol.Cell 2005 20 199 0 2C1N 16246723 Molecular basis for the recognition of phosphorylated and phosphoacetylated histone H3 by 14-3-3 2005-09-16 2005-11-02 Macdonald, N.,Welburn, J.P.I.,Noble, M.E.M.,Nguyen, A.,Yaffe, M.B.,Clynes, D.,Moggs, J.G.,Orphanides, G.,Thomson, S.,Edmunds, J.W.,Clayton, A.L.,Endicott, J.A.,Mahadevan, L.C. Molecular Basis for the Recognition of Phosphorylated and Phosphoacetylated Histone H3 by 14-3-3. Mol.Cell 2005 20 199 0 2BT8 16236316 Structure of the C-terminal receptor-binding domain of avian reovirus fibre sigmaC, space group P6322. 2005-05-26 2005-11-03 Guardado Calvo, P.,Fox, G.C.,Hermo Parrado, X.L.,Llamas-Saiz, A.L.,Costas, C.,Martinez-Costas, J.,Benavente, J.,van Raaij, M.J. Structure of the Carboxy-Terminal Receptor-Binding Domain of Avian Reovirus Fibre Sigmac J.Mol.Biol. 2005 354 137 0 1Y4M 16140326 Crystal structure of human endogenous retrovirus HERV-FRD envelope protein (syncitin-2) 2004-12-01 2005-11-15 Renard, M.,Varela, P.F.,Letzelter, C.,Duquerroy, S.,Rey, F.A.,Heidmann, T. Crystal structure of a pivotal domain of human syncytin-2, a 40 million years old endogenous retrovirus fusogenic envelope gene captured by primates. J.Mol.Biol. 2005 352 1029 1034 2B8Q 19439473 X-ray structure of Acanthamoeba ployphaga mimivirus nucleoside diphosphate kinase complexed with TDP 2005-10-10 2005-11-15 Jeudy, S.,Lartigue, A.,Claverie, J.M.,Abergel, C. Dissecting the unique nucleotide specificity of mimivirus nucleoside diphosphate kinase. J.Virol. 2009 83 7142 7150 2C2L 16307917 Crystal structure of the CHIP U-box E3 ubiquitin ligase 2005-09-29 2005-11-23 Zhang, M.,Windheim, M.,Roe, S.M.,Peggie, M.,Cohen, P.,Prodromou, C.,Pearl, L.H. Chaperoned Ubiquitylation-Crystal Structures of the Chip U Box E3 Ubiquitin Ligase and a Chip-Ubc13-Uev1A Complex Mol.Cell 2005 20 525 0 2BP3 16293600 Crystal structure of Filamin A domain 17 and GPIb alpha cytoplasmic domain complex 2005-04-18 2005-11-30 Nakamura, F.,Pudas, R.,Heikkinen, O.,Permi, P.,Kilpelainen, I.,Munday, A.D.,Hartwig, J.H.,Stossel, T.P.,Ylanne, J. The Structure of the Gpib-Filamin a Complex. Blood 2006 107 1925 0 2C5D 16362042 Structure of a minimal Gas6-Axl complex 2005-10-26 2005-12-19 Sasaki, T.,Knyazev, P.G.,Clout, N.J.,Cheburkin, Y.,Goehring, W.,Ullrich, A.,Timpl, R.,Hohenester, E. Structural Basis for Gas6-Axl Signalling. Embo J. 2006 25 80 0 2F9Q 16352597 Crystal Structure of Human Cytochrome P450 2D6 2005-12-06 2005-12-20 Rowland, P.,Blaney, F.E.,Smyth, M.G.,Jones, J.J.,Leydon, V.R.,Oxbrow, A.K.,Lewis, C.J.,Tennant, M.G.,Modi, S.,Eggleston, D.S.,Chenery, R.J.,Bridges, A.M. Crystal Structure of Human Cytochrome P450 2D6 J.Biol.Chem. 2006 281 7614 7622 2C4D 16497330 2.6A Crystal Structure of Psathyrella velutina Lectin in Complex with N-acetylglucosamine 2005-10-18 2006-01-23 Cioci, G.,Mitchell, E.P.,Chazalet, V.,Debray, H.,Oscarson, S.,Lahmann, M.,Gautier, C.,Breton, C.,Perez, S.,Imberty, A. Beta-Propeller Crystal Structure of Psathyrella Velutina Lectin: An Integrin-Like Fungal Protein Interacting with Monosaccharides and Calcium. J.Mol.Biol. 2006 357 1575 0 2B3T 16364916 Structure of complex between E. coli translation termination factor RF1 and the PrmC methyltransferase 2005-09-21 2006-01-24 Graille, M.,Heurgue-Hamard, V.,Champ, S.,Mora, L.,Scrima, N.,Ulryck, N.,van Tilbeurgh, H.,Buckingham, R.H. Molecular basis for bacterial class I release factor methylation by PrmC Mol.Cell 2005 20 917 927 2CDO 16601125 structure of agarase carbohydrate binding module in complex with neoagarohexaose 2006-01-25 2006-02-16 Henshaw, J.,Horne, A.,Van Bueren, A.L.,Money, V.A.,Bolam, D.N.,Czjzek, M.,Ekborg, N.A.,Weiner, R.M.,Hutcheson, S.W.,Davies, G.J.,Boraston, A.B.,Gilbert, H.J. Family 6 Carbohydrate Binding Modules in Beta-Agarases Display Exquisite Selectivity for the Non- Reducing Termini of Agarose Chains. J.Biol.Chem. 2006 281 17099 0 2B0L 16488888 C-terminal DNA binding domain of transcriptional pleiotropic repressor CodY. 2005-09-14 2006-02-21 Levdikov, V.M.,Blagova, E.,Joseph, P.,Sonenshein, A.L.,Wilkinson, A.J. The Structure of CodY, a GTP- and Isoleucine-responsive Regulator of Stationary Phase and Virulence in Gram-positive Bacteria. J.Biol.Chem. 2006 281 11366 11373 2G30 16516836 beta appendage of AP2 complexed with ARH peptide 2006-02-17 2006-03-14 Edeling, M.A.,Mishra, S.K.,Keyel, P.A.,Steinhauser, A.L.,Collins, B.M.,Roth, R.,Heuser, J.E.,Owen, D.J.,Traub, L.M. Molecular Switches Involving the AP-2 beta2 Appendage Regulate Endocytic Cargo Selection and Clathrin Coat Assembly Dev.Cell 2006 10 329 342 1ZM5 16540117 Conjugative Relaxase TRWC in complex with ORIT dna, cooper-bound structure 2005-05-10 2006-04-25 Boer, R.,Russi, S.,Guasch, A.,Lucas, M.,Blanco, A.G.,Perez-Luque, R.,Coll, M.,de la Cruz, F. Unveiling the Molecular Mechanism of a Conjugative Relaxase: The Structure of TrwC Complexed with a 27-mer DNA Comprising the Recognition Hairpin and the Cleavage Site J.Mol.Biol. 2006 358 857 869 2G3M 16580018 Crystal structure of the Sulfolobus solfataricus alpha-glucosidase MalA 2006-02-20 2006-05-02 Ernst, H.A.,Lo Leggio, L.,Willemoes, M.,Leonard, G.,Blum, P.,Larsen, S. Structure of the Sulfolobus solfataricus alpha-Glucosidase: Implications for Domain Conservation and Substrate Recognition in GH31. J.Mol.Biol. 2006 358 1106 1124 2FCX 16679451 HIV-1 DIS kissing-loop in complex with neamine 2005-12-13 2006-05-16 Ennifar, E.,Paillart, J.C.,Bodlenner, A.,Walter, P.,Weibel, J.-M.,Aubertin, A.-M.,Pale, P.,Dumas, P.,Marquet, R. Targeting the dimerization initiation site of HIV-1 RNA with aminoglycosides: from crystal to cell. Nucleic Acids Res. 2006 34 2328 2339 2CN3 16772298 Crystal Structures of Clostridium thermocellum Xyloglucanase 2006-05-17 2006-05-22 Martinez-Fleites, C.,Taylor, E.J.,Guerreiro, C.I.P.D.,Prates, J.A.M.,Ferreira, L.M.A.,Fontes, C.M.G.A.,Baumann, M.J.,Brumer, H.,Davies, G.J. Crystal Structures of Clostridium Thermocellum Xyloglucanase, Xgh74A, Reveal the Structural Basis for Xyloglucan Recognition and Degradation J.Biol.Chem. 2006 281 24922 0 2F3T 16690197 Crystal Structure Of E.coli Guanylate Kinase In Complex With Ganciclovir monophosphate 2005-11-22 2006-05-30 Hible, G.,Daalova, P.,Gilles, A.M.,Cherfils, J. Crystal structures of GMP kinase in complex with ganciclovir monophosphate and Ap5G. Biochimie 2006 88 1157 1164 2GHC 16762924 Conformational mobility in the active site of a heme peroxidase 2006-03-27 2006-06-13 Badyal, S.K.,Joyce, M.G.,Sharp, K.H.,Seward, H.E.,Mewies, M.,Basran, J.,Macdonald, I.K.,Moody, P.C.E.,Raven, E.L. Conformational Mobility in the Active Site of a Heme Peroxidase. J.Biol.Chem. 2006 281 24512 24520 2GHD 16762924 Conformational mobility in the active site of a heme peroxidase 2006-03-27 2006-06-13 Badyal, S.K.,Joyce, M.G.,Sharp, K.H.,Seward, H.E.,Mewies, M.,Basran, J.,Macdonald, I.K.,Moody, P.C.E.,Raven, E.L. Conformational Mobility in the Active Site of a Heme Peroxidase. J.Biol.Chem. 2006 281 24512 24520 2CLV 16761314 MHC Class I Natural Mutant H-2Kbm8 Heavy Chain Complexed With beta-2 Microglobulin and pBM8 peptide 2006-05-02 2006-06-14 Auphan-Anezin, N.,Mazza, C.,Guimezanes, A.,Barrett-Wilt, G.A.,Montero-Julian, F.,Roussel, A.,Hunt, D.F.,Malissen, B.,Schmitt-Verhulst, A.M. Distinct orientation of the alloreactive monoclonal CD8 T cell activation program by three different peptide/MHC complexes. Eur. J. Immunol. 2006 36 1856 1866 2GV5 16785321 crystal structure of Sfi1p/Cdc31p complex 2006-05-02 2006-06-27 Li, S.,Sandercock, A.M.,Conduit, P.,Robinson, C.V.,Williams, R.L.,Kilmartin, J.V. Structural role of Sfi1p-centrin filaments in budding yeast spindle pole body duplication. J.Cell Biol. 2006 173 867 877 2HE7 21131357 FERM domain of EPB41L3 (DAL-1) 2006-06-21 2006-07-04 Busam, R.D.,Thorsell, A.G.,Flores, A.,Hammarstrom, M.,Persson, C.,Obrink, B.,Hallberg, B.M. Structural basis of tumor suppressor in lung cancer 1 (TSLC1) binding to differentially expressed in adenocarcinoma of the lung (DAL-1/4.1B). J.Biol.Chem. 2011 286 4511 4516 2CE0 16815443 Structure of oxidized Arabidopsis thaliana cytochrome 6A 2006-02-01 2006-07-05 Marcaida, M.J.,Schlarb-Ridley, B.G.,Worrall, J.A.R.,Wastl, J.,Evans, T.J.,Bendall, D.S.,Luisi, B.F.,Howe, C.J. Structure of Cytochrome C(6A), a Novel Dithio-Cytochrome of Arabidopsis Thaliana, and its Reactivity with Plastocyanin: Implications for Function. J.Mol.Biol. 2006 360 968 0 2GSY 16809295 The 2.6A structure of Infectious Bursal Virus Derived T=1 Particles 2006-04-27 2006-07-18 Garriga, D.,Querol-Audi, J.,Abaitua, F.,Saugar, I.,Pous, J.,Verdaguer, N.,Caston, J.R.,Rodriguez, J.F. The 2.6-angstrom structure of infectious bursal disease virus-derived t=1 particles reveals new stabilizing elements of the virus capsid. J.Virol. 2006 80 6895 6905 2G8S 16864586 Crystal structure of the soluble Aldose sugar dehydrogenase (Asd) from Escherichia coli in the apo-form 2006-03-03 2006-08-08 Southall, S.M.,Doel, J.J.,Richardson, D.J.,Oubrie, A. Soluble Aldose Sugar Dehydrogenase from Escherichia coli: A HIGHLY EXPOSED ACTIVE SITE CONFERRING BROAD SUBSTRATE SPECIFICITY. J.Biol.Chem. 2006 281 30650 30659 2GUY 16880540 Orthorhombic crystal structure (space group P21212) of Aspergillus niger alpha-amylase at 1.6 A resolution 2006-05-02 2006-08-15 Vujicic-Zagar, A.,Dijkstra, B.W. Monoclinic crystal form of Aspergillus niger alpha-amylase in complex with maltose at 1.8 angstroms resolution. Acta Crystallogr.,Sect.F 2006 62 716 721 2H85 16882730 Crystal Structure of Nsp 15 from SARS 2006-06-06 2006-08-15 Ricagno, S.,Egloff, M.P.,Ulferts, R.,Coutard, B.,Nurizzo, D.,Campanacci, V.,Cambillau, C.,Ziebuhr, J.,Canard, B. 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The Crystal Structure of Arabidopsis Thaliana Allene Oxide Cyclase: Insights Into the Oxylipin Cyclization Reaction. Plant Cell 2006 18 3201 0 2HAS 16913708 Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol 2006-06-13 2006-08-29 Hourai, S.,Fujishima, T.,Kittaka, A.,Suhara, Y.,Takayama, H.,Rochel, N.,Moras, D. Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem. 2006 49 5199 5205 2HB7 16913708 Crystal structure of VDR LBD in complex with 2alpha(3-hydroxy-1-propyl) calcitriol 2006-06-14 2006-08-29 Hourai, S.,Fujishima, T.,Kittaka, A.,Suhara, Y.,Takayama, H.,Rochel, N.,Moras, D. Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem. 2006 49 5199 5205 2B3S structure of the DSBA mutant (P31G-C33A) 2005-09-21 2006-09-05 Vives, C.,Royant, A.,Serre, L. Structure of the DSBA mutant (P31G-C33A) To be Published 0 0 0 0 2HQT 17139087 Crystal structures of the interacting domains from yeast glutamyl-tRNA synthetase and tRNA aminoacylation and nuclear export cofactor Arc1p reveal a novel function for an old fold 2006-07-19 2006-09-05 Simader, H.,Hothorn, M.,Suck, D. Structures of the interacting domains from yeast glutamyl-tRNA synthetase and tRNA-aminoacylation and nuclear-export cofactor Arc1p reveal a novel function for an old fold. ACTA CRYSTALLOGR.,SECT.D 2006 62 1510 1519 2HRA 17139087 Crystal structures of the interacting domains from yeast glutamyl-tRNA synthetase and tRNA aminoacylation and nuclear export cofactor Arc1p reveal a novel function for an old fold 2006-07-20 2006-09-05 Simader, H.,Hothorn, M.,Suck, D. Structures of the interacting domains from yeast glutamyl-tRNA synthetase and tRNA-aminoacylation and nuclear-export cofactor Arc1p reveal a novel function for an old fold. 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J.Synchrotron Radiat. 2007 14 84 0 2J5Q 17211074 2.15 A resolution structure of the wild type malate dehydrogenase from Haloarcula marismortui after first radiation burn (radiation damage series) 2006-09-19 2006-09-21 Fioravanti, E.,Vellieux, F.M.D.,Amara, P.,Madern, D.,Weik, M. Specific Radiation Damage to Acidic Residues and its Relation to Their Chemical and Structural Environment. J.Synchrotron Radiat. 2007 14 84 0 2J5R 17211074 2.25 A resolution structure of the wild type malate dehydrogenase from Haloarcula marismortui after second radiation burn (radiation damage series) 2006-09-19 2006-09-25 Fioravanti, E.,Vellieux, F.M.D.,Amara, P.,Madern, D.,Weik, M. Specific Radiation Damage to Acidic Residues and its Relation to Their Chemical and Structural Environment. 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Structure of coronavirus hemagglutinin-esterase offers insight into corona and influenza virus evolution. Proc.Natl.Acad.Sci.Usa 2008 105 9065 9069 3CEI 18502213 Crystal Structure of Superoxide Dismutase from Helicobacter pylori 2008-02-29 2008-06-10 Esposito, L.,Seydel, A.,Aiello, R.,Sorrentino, G.,Cendron, L.,Zanotti, G.,Zagari, A. The crystal structure of the superoxide dismutase from Helicobacter pylori reveals a structured C-terminal extension Biochim.Biophys.Acta 2008 1784 1601 1606 3CSK 18550518 Structure of DPP III from Saccharomyces cerevisiae 2008-04-10 2008-06-10 Baral, P.K.,Jajcanin-Jozic, N.,Deller, S.,Macheroux, P.,Abramic, M.,Gruber, K. The first structure of dipeptidyl-peptidase III provides insight into the catalytic mechanism and mode of substrate binding. J.Biol.Chem. 2008 283 22316 22324 3D8D 18550529 Crystal structure of the human Fe65-PTB1 domain 2008-05-23 2008-06-10 Radzimanowski, J.,Ravaud, S.,Schlesinger, S.,Koch, J.,Beyreuther, K.,Sinning, I.,Wild, K. Crystal structure of the human Fe65-PTB1 domain. J.Biol.Chem. 2008 283 23113 23120 2VLI 18540055 Structure of Deinococcus radiodurans tunicamycin resistance protein 2008-01-15 2008-06-17 Kapp, U.,Macedo, S.,Hall, D.R.,Leiros, I.,Mcsweeney, S.M.,Mitchell, E. Structure of Deinococcus Radiodurans Tunicamycin-Resistance Protein (Tmrd), a Phosphotransferase. Acta Crystallogr.,Sect.F 2008 64 479 0 2VP7 18498752 Decoding of methylated histone H3 tail by the Pygo-BCL9 Wnt signaling complex 2008-02-26 2008-06-17 Fiedler, M.,Sanchez-Barrena, M.J.,Nekrasov, M.,Mieszczanek, J.,Rybin, V.,Muller, J.,Evans, P.,Bienz, M. Decoding of Methylated Histone H3 Tail by the Pygo- Bcl9 Wnt Signaling Complex. Mol.Cell 2008 30 507 0 3BNO 18346970 Crystal Structure of the Homo sapiens Mitochondrial Ribosomal Decoding Site (Br-derivative) 2007-12-14 2008-06-24 Kondo, J.,Westhof, E. The bacterial and mitochondrial ribosomal A-site molecular switches possess different conformational substates Nucleic Acids Res. 2008 36 2654 2666 3BNQ 18346970 Crystal Structure of the Homo sapiens Mitochondrial Ribosomal Decoding Site in the Presence of SrCl2 (A1555G mutant, Br-derivative) 2007-12-14 2008-06-24 Kondo, J.,Westhof, E. The bacterial and mitochondrial ribosomal A-site molecular switches possess different conformational substates Nucleic Acids Res. 2008 36 2654 2666 3BNR 18346970 Crystal Structure of the Homo sapiens Mitochondrial Ribosomal Decoding Site in the presence of nonspecifically bound paromomycin (A1555G mutant, Br-derivative) 2007-12-14 2008-06-24 Kondo, J.,Westhof, E. The bacterial and mitochondrial ribosomal A-site molecular switches possess different conformational substates Nucleic Acids Res. 2008 36 2654 2666 2QEN The walker-type atpase paby2304 of pyrococcus abyssi 2007-06-26 2008-07-01 Uhring, M.,Bey, G.,Lecompte, O.,Moras, D.,Poch, O.,Cavarelli, J. The walker-type atpase paby2304 of pyrococcus abyssi To be Published 0 0 0 0 2V3I Hypocrea jecorina Cel7A in complex with (R)-dihydroxy-phenanthrenolol 2007-06-18 2008-07-01 Fagerstrom, A.,Liljefors, T.,Stahlberg, J.,Sandgren, M.,Berg, U.,Isaksson, R. A Study of the Chiral Recognition Mechanisms of Cellobiohydrolase Cel7A for Ligands Based on the Beta-Blocker Motif: Crystal Structures, Microcalorimetry and Computational Modelling of Cel7A-Inhibitor Complexes. To be Published 0 0 0 0 2VME 18384150 Structure of the wild-type discoidin II from Dictyostelium discoideum 2008-01-25 2008-07-01 Aragao, K.S.,Satre, M.,Imberty, A.,Varrot, A. Structure Determination of Discoidin II from Dictyostelium Discoideum and Carbohydrate Binding Properties of the Lectin Domain. Proteins 2008 73 43 0 2VVN 18587388 BtGH84 in complex with NH-Butylthiazoline 2008-06-10 2008-07-01 Yuzwa, S.A.,Macauley, M.S.,Heinonen, J.E.,Shan, X.,Dennis, R.J.,He, Y.,Whitworth, G.E.,Stubbs, K.A.,Mceachern, E.J.,Davies, G.J.,Vocadlo, D.J. A Potent Mechanism-Inspired O-Glcnacase Inhibitor that Blocks Phosphorylation of Tau in Vivo. Nat.Chem.Biol. 2008 4 483 0 3CQ5 18560156 Histidinol-phosphate aminotransferase from Corynebacterium glutamicum in complex with PMP 2008-04-02 2008-07-01 Marienhagen, J.,Sandalova, T.,Sahm, H.,Eggeling, L.,Schneider, G. Insights into the structural basis of substrate recognition by histidinol-phosphate aminotransferase from Corynebacterium glutamicum Acta Crystallogr.,Sect.D 2008 64 675 685 3CQ6 18560156 Histidinol-phosphate aminotransferase from Corynebacterium glutamicum holo-form (PLP covalently bound ) 2008-04-02 2008-07-01 Marienhagen, J.,Sandalova, T.,Sahm, H.,Eggeling, L.,Schneider, G. Insights into the structural basis of substrate recognition by histidinol-phosphate aminotransferase from Corynebacterium glutamicum Acta Crystallogr.,Sect.D 2008 64 675 685 3D67 18559974 Crystal structure of Thrombin-Activatable Fibrinolysis Inhibitor (TAFI) in complex with 2-guanidino-ethyl-mercaptosuccinic acid (GEMSA) 2008-05-19 2008-07-01 Marx, P.F.,Brondijk, T.H.,Plug, T.,Romijn, R.A.,Hemrika, W.,Meijers, J.C.M.,Huizinga, E.G. Crystal structures of TAFI elucidate the inactivation mechanism of activated TAFI: a novel mechanism for enzyme autoregulation Blood 2008 112 2803 2809 3D68 18559974 Crystal structure of a T325I/T329I/H333Y/H335Q mutant of Thrombin-Activatable Fibrinolysis Inhibitor (TAFI-IIYQ) 2008-05-19 2008-07-01 Marx, P.F.,Brondijk, T.H.,Plug, T.,Romijn, R.A.,Hemrika, W.,Meijers, J.C.M.,Huizinga, E.G. Crystal structures of TAFI elucidate the inactivation mechanism of activated TAFI: a novel mechanism for enzyme autoregulation Blood 2008 112 2803 2809 3D9B 18931428 Symmetric structure of E. coli AcrB 2008-05-27 2008-07-01 Veesler, D.,Blangy, S.,Cambillau, C.,Sciara, G. There is a baby in the bath water: AcrB contamination is a major problem in membrane-protein crystallization. Acta Crystallogr.,Sect.F 2008 64 880 885 3BX1 18556023 Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase 2008-01-11 2008-07-08 Micheelsen, P.O.,Vevodova, J.,De Maria, L.,Ostergaard, P.R.,Friis, E.P.,Wilson, K.,Skjot, M. Structural and Mutational Analyses of the Interaction between the Barley alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase Reveal a Novel Mode of Inhibition J.Mol.Biol. 2008 380 681 690 3BX1 18556023 Complex between the Barley alpha-Amylase/Subtilisin Inhibitor and the subtilisin Savinase 2008-01-11 2008-07-08 Micheelsen, P.O.,Vevodova, J.,De Maria, L.,Ostergaard, P.R.,Friis, E.P.,Wilson, K.,Skjot, M. Structural and Mutational Analyses of the Interaction between the Barley alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase Reveal a Novel Mode of Inhibition J.Mol.Biol. 2008 380 681 690 3CXU 18515642 Structure of a Y149F mutant of epoxide hydrolase from Solanum tuberosum 2008-04-25 2008-07-08 Thomaeus, A.,Naworyta, A.,Mowbray, S.L.,Widersten, M. Removal of distal protein-water hydrogen bonds in a plant epoxide hydrolase increases catalytic turnover but decreases thermostability Protein Sci. 2008 17 1275 1284 2QJ6 Crystal structure analysis of a 14 repeat C-terminal fragment of toxin TcdA in Clostridium difficile 2007-07-06 2008-07-15 Albesa-Jove, D.,Bertrand, T.,Carpenter, L.,Lim, J.,Martinez, E.,Zhang, J.,Dmitri, I.,Brown, K.A.,Fairweather, N. Solution and crystal structures of the cell binding domain of toxins TcdA and TcdB from Clostridium difficile To be Published 0 0 0 0 2R51 18088321 Crystal Structure of mouse Vps26B 2007-09-02 2008-07-15 Collins, B.M.,Norwood, S.J.,Kerr, M.C.,Mahony, D.,Seaman, M.N.,Teasdale, R.D.,Owen, D.J. Structure of Vps26B and mapping of its interaction with the retromer protein complex. Traffic 2008 9 366 379 2VUX Human ribonucleotide reductase, subunit M2 B 2008-05-31 2008-07-15 Welin, M.,Moche, M.,Arrowsmith, C.H.,Berglund, H.,Busam, R.D.,Collins, R.,Dahlgren, L.G.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Herman, M.D.,Johansson, A.,Johansson, I.,Kallas, A.,Karlberg, T.,Kotenyova, T.,Lehtio, L.,Nilsson, M.E.,Nyman, T.,Persson, C.,Sagemark, J.,Schueler, H.,Svensson, L.,Thorsell, A.G.,Tresaugues, L.,Van Den Berg, S.,Weigelt, J.,Wikstrom, M.,Nordlund, P. Human Ribonucleotide Reductase, Subunit M2 B To be Published 0 0 0 0 2JJA 18529005 Crystal structure of GNA with synthetic copper base pair 2008-03-28 2008-07-22 Schlegel, M.K.,Essen, L.-O.,Meggers, E. Duplex Structure of a Minimal Nucleic Acid. J.Am.Chem.Soc. 2008 130 8158 0 2R75 18291323 Aquifex aeolicus FtsZ with 8-morpholino-GTP 2007-09-07 2008-07-22 Lappchen, T.,Pinas, V.A.,Hartog, A.F.,Koomen, G.J.,Schaffner-Barbero, C.,Andreu, J.M.,Trambaiolo, D.,Lowe, J.,Juhem, A.,Popov, A.V.,den Blaauwen, T. Probing FtsZ and tubulin with C8-substituted GTP analogs reveals differences in their nucleotide binding sites Chem.Biol. 2008 15 189 199 2V6U 18215430 High resolution crystal structure of pterin-4a-carbinolamine dehydratase from Toxoplasma gondii 2007-07-20 2008-07-22 Cameron, S.,Fyffe, S.A.,Goldie, S.P.,Hunter, W.N. Crystal Structures of Toxoplasma Gondii Pterin-4A-Carbinolamine Dehydratase and Comparisons with Mammalian and Parasite Orthologues. Mol.Biochem.Parasitol. 2008 158 131 0 2V5T 21300289 Crystal structure of NCAM2 Ig2-3 2007-07-10 2008-07-29 Kulahin, N.,Kristensen, O.,Rasmussen, K.K.,Olsen, L.,Rydberg, P.,Vestergaard, B.,Kastrup, J.S.,Berezin, V.,Bock, E.,Walmod, P.S.,Gajhede, M. Structural Model and Trans-Interaction of the Entire Ectodomain of the Olfactory Cell Adhesion Molecule. Structure 2011 19 203 0 3CF6 18660803 Structure of Epac2 in complex with cyclic-AMP and Rap 2008-03-02 2008-07-29 Rehmann, H.,Arias-Palomo, E.,Hadders, M.A.,Schwede, F.,Llorca, O.,Bos, J.L. Structure of Epac2 in complex with a cyclic AMP analogue and RAP1B Nature 2008 455 124 127 3DAW 18625842 Structure of the actin-depolymerizing factor homology domain in complex with actin 2008-05-30 2008-07-29 Paavilainen, V.O.,Oksanen, E.,Goldman, A.,Lappalainen, P. Structure of the actin-depolymerizing factor homology domain in complex with actin J.Cell Biol. 2008 182 51 59 2VQ5 19004827 X-ray structure of Norcoclaurine synthase from Thalictrum flavum in complex with dopamine and hydroxybenzaldehyde 2008-03-11 2008-08-05 Ilari, A.,Franceschini, S.,Bonamore, A.,Arenghi, F.,Botta, B.,Macone, A.,Pasquo, A.,Bellucci, L.,Boffi, A. Structural Basis of Enzymatic S-Norcoclaurine Biosynthesis. J.Biol.Chem. 2009 284 897 0 2VS1 18653523 The crystal structure of Pyrococcus abyssi tRNA (uracil-54, C5)- methyltransferase in complex with S-adenosyl-L-homocysteine 2008-04-17 2008-08-05 Walbott, H.,Leulliot, N.,Grosjean, H.,Golinelli-Pimpaneau, B. The Crystal Structure of Pyrococcus Abyssi tRNA (Uracil-54, C5)-Methyltransferase Provides Insights Into its tRNA Specificity. Nucleic Acids Res. 2008 36 4929 0 3CUR 18685111 Structure of a double methionine mutant of NI-FE hydrogenase 2008-04-17 2008-08-05 Leroux, F.,Dementin, S.,Burlat, B.,Cournac, L.,Volbeda, A.,Champ, S.,Martin, L.,Guigliarelli, B.,Bertrand, P.,Fontecilla-Camps, J.,Rousset, M. Experimental approaches to kinetics of gas diffusion in hydrogenase Proc.Natl.Acad.Sci.Usa 2008 105 11188 11193 2V7T 17985882 X-ray crystal structure of 5'-fluorodeoxyadenosine synthase s158g mutant complexed with s-adenosyl-l-homocysteine and chloride ion 2007-08-01 2008-08-12 Zhu, X.,Robinson, D.A.,McEwan, A.R.,O'Hagan, D.,Naismith, J.H. Mechanism of enzymatic fluorination in Streptomyces cattleya. J. Am. Chem. Soc. 2007 129 14597 14604 2VVJ 19017808 IrisFP fluorescent protein in its red form, cis conformation 2008-06-09 2008-08-12 Adam, V.,Lelimousin, M.,Boehme, S.,Desfonds, G.,Nienhaus, K.,Field, M.J.,Wiedenmann, J.,Mcsweeney, S.,Nienhaus, G.U.,Bourgeois, D. Structural Characterization of Irisfp, an Optical Highlighter Undergoing Multiple Photo-Induced Transformations. Proc.Natl.Acad.Sci.USA 2008 105 18343 0 2VXB 18676809 Structure of the Crb2-BRCT2 domain 2008-07-03 2008-08-12 Kilkenny, M.L.,Dore, A.,Roe, S.M.,Nestoras, K.,Ho, J.C.Y.,Watts, F.Z.,Pearl, L.H. Structural and Functional Analysis of the Crb2-Brct2 Domain Reveals Distinct Roles in Checkpoint Signaling and DNA Damage Repair. Genes Dev. 2008 22 2034 0 3C71 18422485 Structure of a ResA variant with a DsbA-like active site motif (CPHC) 2008-02-06 2008-08-12 Lewin, A.,Crow, A.,Hodson, C.T.,Hederstedt, L.,Le Brun, N.E. Effects of substitutions in the CXXC active-site motif of the extracytoplasmic thioredoxin ResA. Biochem.J. 2008 414 81 91 3C73 18422485 Structure of CEHC variant ResA 2008-02-06 2008-08-12 Lewin, A.,Crow, A.,Hodson, C.T.,Hederstedt, L.,Le Brun, N.E. Effects of substitutions in the CXXC active-site motif of the extracytoplasmic thioredoxin ResA. Biochem.J. 2008 414 81 91 3DEO 18621669 Structural basis for specific substrate recognition by the chloroplast signal recognition particle protein cpSRP43 2008-06-10 2008-08-12 Stengel, K.F.,Holdermann, I.,Cain, P.,Robinson, C.,Wild, K.,Sinning, I. Structural basis for specific substrate recognition by the chloroplast signal recognition particle protein cpSRP43. Science 2008 321 253 256 3DKP 20941364 Human DEAD-box RNA-helicase DDX52, conserved domain I in complex with ADP 2008-06-25 2008-08-12 Schutz, P.,Karlberg, T.,van den Berg, S.,Collins, R.,Lehtio, L.,Hogbom, M.,Holmberg-Schiavone, L.,Tempel, W.,Park, H.W.,Hammarstrom, M.,Moche, M.,Thorsell, A.G.,Schuler, H. Comparative Structural Analysis of Human DEAD-Box RNA Helicases. Plos One 2010 5 12791 12791 2JK3 20225260 CRYSTAL STRUCTURE OF THE HLYIIR MUTANT PROTEIN WITH RESIDUES 169-186 SUBSTITUTED BY GSSGSSG LINKER 2008-08-11 2008-08-19 Kovalevskiy, O.V.,Solonin, A.S.,Antson, A.A. Structural Investigation of Transcriptional Regulator Hlyiir: Influence of a Disordered Region on Protein Fold and Dimerization. Proteins 2010 78 1870 0 2VPA 18540048 High resolution crystal structure of the antibiotic resistance protein NimA from Deinococcus radiodurans 2008-02-27 2008-08-19 Leiros, H.-K.S.,Tedesco, C.,Mcsweeney, S.M. High-Resolution Structure of the Antibiotic Resistance Protein Nima from Deinococcus Radiodurans. Acta Crystallogr.,Sect.F 2008 64 442 0 3E1S 18668125 Structure of an N-terminal truncation of Deinococcus radiodurans RecD2 2008-08-04 2008-08-19 Saikrishnan, K.,Griffiths, S.P.,Cook, N.,Court, R.,Wigley, D.B. DNA binding to RecD: role of the 1B domain in SF1B helicase activity. Embo J. 2008 27 2222 2229 3D8B Crystal structure of human fidgetin-like protein 1 in complex with ADP 2008-05-23 2008-08-26 Karlberg, T.,Wisniewska, M.,Andersson, J.,Arrowsmith, C.H.,Berglund, H.,Busam, R.D.,Collins, R.,Dahlgren, L.G.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Kallas, A.,Kotenyova, T.,Lehtio, L.,Moche, M.,Nilsson, M.E.,Nordlund, P.,Nyman, T.,Olesen, K.,Persson, C.,Sagemark, J.,Thorsell, A.G.,Tresaugues, L.,Van Den Berg, S.,Welin, M.,Wikstrom, M.,Schuler, H. Human fidgetin-like protein 1. To be Published 0 0 0 0 2VW5 18800759 Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 2008-06-16 2008-09-02 Zhang, M.Q.,Gaisser, S.,Nur-E-Alam, M.,Sheehan, L.S.,Vousden, W.A.,Gaitatzis, N.,Peck, G.,Coates, N.J.,Moss, S.J.,Radzom, M.,Foster, T.A.,Sheridan, R.M.,Gregory, M.A.,Roe, S.M.,Prodromou, C.,Pearl, L.H.,Boyd, S.M.,Wilkinson, B.,Martin, C.J. Optimizing Natural Products by Biosynthetic Engineering: Discovery of Nonquinone Hsp90 Inhibitors. J.Med.Chem. 2008 51 5494 0 3DS4 18772135 HIV-1 capsid C-terminal domain mutant (L211S) in complex with an inhibitor of particle assembly (CAI) 2008-07-11 2008-09-02 Bartonova, V.,Igonet, S.,Sticht, J.,Glass, B.,Habermann, A.,Vaney, M.C.,Sehr, P.,Lewis, J.,Rey, F.A.,Krausslich, H.G. Residues in the HIV-1 Capsid Assembly Inhibitor Binding Site Are Essential for Maintaining the Assembly-competent Quaternary Structure of the Capsid Protein. J.Biol.Chem. 2008 283 32024 32033 2VAK 18799570 Crystal structure of the avian reovirus inner capsid protein sigmaA 2007-09-01 2008-09-09 Guardado-Calvo, P.,Vazquez-Iglesias, L.,Martinez-Costas, J.,Llamas-Saiz, A.L.,Schoehn, G.,Fox, G.C.,Hermo-Parrado, X.L.,Benavente, J.,van Raaij, M.J. Crystal structure of the avian reovirus inner capsid protein sigmaA. J.Virol. 2008 82 11208 11216 2VY6 18769709 Two domains from the C-terminal region of influenza A virus polymerase PB2 subunit 2008-07-18 2008-09-09 Tarendeau, F.,Crepin, T.,Guilligay, D.,Ruigrok, R.,Cusack, S.,Hart, D. Host Determinant Residue Lysine 627 Lies on the Surface of a Discrete, Folded Domain of Influenza Virus Polymerase Pb2 Subunit Plos Pathog. 2008 4 136 0 3DH1 Crystal structure of human tRNA-specific adenosine-34 deaminase subunit ADAT2 2008-06-16 2008-09-09 Welin, M.,Tresaugues, L.,Andersson, J.,Arrowsmith, C.H.,Berglund, H.,Collins, R.,Dahlgren, L.G.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Karlberg, T.,Kotenyova, T.,Lehtio, L.,Moche, M.,Nilsson, M.E.,Nyman, T.,Olesen, K.,Persson, C.,Sagemark, J.,Schueler, H.,Thorsell, A.G.,van der Berg, S.,Wisniewska, M.,Wikstrom, M.,Nordlund, P. Crystal structure of human tRNA-specific adenosine-34 deaminase subunit ADAT2. To be Published 0 0 0 0 2VX5 18799462 CELLVIBRIO JAPONICUS MANNANASE CJMAN26C MANNOSE-BOUND FORM 2008-07-01 2008-09-16 Cartmell, A.,Topakas, E.,Ducros, V.M.-A.,Suits, M.D.L.,Davies, G.J.,Gilbert, H.J. The Cellvibrio Japonicus Mannanase Cjman26C Displays a Unique Exo-Mode of Action that is Conferred by Subtle Changes to the Distal Region of the Active Site. J.Biol.Chem. 2008 283 34403 0 2VX6 18799462 CELLVIBRIO JAPONICUS MANNANASE CJMAN26C Gal1Man4-BOUND FORM 2008-07-01 2008-09-16 Cartmell, A.,Topakas, E.,Ducros, V.M.-A.,Suits, M.D.L.,Davies, G.J.,Gilbert, H.J. The Cellvibrio Japonicus Mannanase Cjman26C Displays a Unique Exo-Mode of Action that is Conferred by Subtle Changes to the Distal Region of the Active Site. J.Biol.Chem. 2008 283 34403 0 2VAV 18279889 Crystal structure of deacetylcephalosporin C acetyltransferase (DAC-Soak) 2007-09-04 2008-09-23 Lejon, S.,Ellis, J.,Valegard, K. The last step in cephalosporin C formation revealed: crystal structures of deacetylcephalosporin C acetyltransferase from Acremonium chrysogenum in complexes with reaction intermediates. J. Mol. Biol. 2008 377 935 944 2JKA 18848471 Native structure of a family 97 alpha-glucosidase from Bacteroides thetaiotaomicron 2008-08-23 2008-09-30 Gloster, T.M.,Turkenburg, J.P.,Potts, J.R.,Henrissat, B.,Davies, G.J. Divergence of Catalytic Mechanism within a Glycosidase Family Provides Insight Into Evolution of Carbohydrate Metabolism by Human Gut Flora. Chem.Biol. 2008 15 1058 0 2JKE 18848471 Structure of a family 97 alpha-glucosidase from Bacteroides thetaiotaomicron in complex with deoxynojirimycin 2008-08-28 2008-09-30 Gloster, T.M.,Turkenburg, J.P.,Potts, J.R.,Henrissat, B.,Davies, G.J. Divergence of Catalytic Mechanism within a Glycosidase Family Provides Insight Into Evolution of Carbohydrate Metabolism by Human Gut Flora. Chem.Biol. 2008 15 1058 0 2JKP 18848471 Structure of a family 97 alpha-glucosidase from Bacteroides thetaiotaomicron in complex with castanospermine 2008-08-29 2008-09-30 Gloster, T.M.,Turkenburg, J.P.,Potts, J.R.,Henrissat, B.,Davies, G.J. Divergence of Catalytic Mechanism within a Glycosidase Family Provides Insight Into Evolution of Carbohydrate Metabolism by Human Gut Flora. Chem.Biol. 2008 15 1058 0 2RD3 Crystal structure of TenA homologue (HP1287) from Helicobacter pylori 2007-09-21 2008-09-30 Barison, N.,Cendron, L.,Trento, A.,Angelini, A.,Zanotti, G. The structural and functional characterization of HP1287 from Helicobacter pylori demonstrates it is a TenA homologue To be Published 0 0 0 0 2VQR 18793651 Crystal structure of a phosphonate monoester hydrolase from rhizobium leguminosarum: a new member of the alkaline phosphatase superfamily 2008-03-18 2008-09-30 Jonas, S.,Van Loo, B.,Hyvonen, M.,Hollfelder, F. A New Member of the Alkaline Phosphatase Superfamily with a Formylglycine Nucleophile: Structural and Kinetic Characterisation of a Phosphonate Monoester Hydrolase/Phosphodiesterase from Rhizobium Leguminosarum. J.Mol.Biol. 2008 384 120 0 2VVS 18842583 BtGH84 structure in complex with PUGNAc 2008-06-11 2008-09-30 Macauley, M.S.,Bubb, A.,Martinez-Fleites, C.,Davies, G.J.,Vocadlo, D.J. Elevation of Global O-Glcnac Levels in 3T3-L1 Adipocytes by Selective Inhibition of O-Glcnacase Does not Induce Insulin Resistance J.Biol.Chem. 2008 283 34687 0 2JKI 18818696 Complex of Hsp90 N-terminal and Sgt1 CS domain 2008-08-28 2008-10-07 Zhang, M.,Boter, M.,Li, K.,Kadota, Y.,Panaretou, B.,Prodromou, C.,Shirasu, K.,Pearl, L.H. Structural and Functional Coupling of Hsp90- and Sgt1-Centred Multi-Protein Complexes. Embo J. 2008 27 2789 0 2V4U Human CTP synthetase 2 - glutaminase domain in complex with 5-OXO-L- NORLEUCINE 2008-09-29 2008-10-07 Welin, M.,Moche, M.,Andersson, J.,Arrowsmith, C.H.,Berglund, H.,Collins, R.,Dahlgren, L.G.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Karlberg, T.,Kotenyova, T.,Lehtio, L.,Nilsson, M.E.,Nyman, T.,Olesen, K.,Persson, C.,Sagemark, J.,Schueler, H.,Thorsell, A.G.,Tresaugues, L.,Van Den Berg, S.,Wisniewska, M.,Weigelt, J.,Wikstrom, M.,Nordlund, P. Human Ctp Synthetase 2 - Glutaminase Domain in Complex with 5-Oxo-L-Norleucine To be Published 0 0 0 0 3DDT 18795805 Crystal structure of the B2 box from MuRF1 in dimeric state 2008-06-06 2008-10-07 Mrosek, M.,Meier, S.,Ucurum-Fotiadis, Z.,von Castelmur, E.,Hedbom, E.,Lustig, A.,Grzesiek, S.,Labeit, D.,Labeit, S.,Mayans, O. Structural analysis of B-Box 2 from MuRF1: identification of a novel self-association pattern in a RING-like fold Biochemistry 2008 47 10722 10730 2JLC 18983854 Crystal structure of E.coli MenD, 2-succinyl-5-enolpyruvyl-6-hydroxy- 3-cyclohexadiene-1-carboxylate synthase - native protein 2008-09-08 2008-10-21 Dawson, A.,Fyfe, P.K.,Hunter, W.N. Specificity and Reactivity in Menaquinone Biosynthesis: The Structure of Escherichia Coli Mend (2-Succinyl-5-Enolpyruvyl-6-Hydroxy-3-Cyclohexadiene-1-Carboxylate Synthase). J.Mol.Biol. 2008 384 1353 0 2V4Y 18945668 THE STRUCTURE OF E. COLI UMP KINASE IN COMPLEX WITH ITS ALLOSTERIC REGULATOR GTP 2008-09-30 2008-10-21 Meyer, P.,Evrin, C.,Briozzo, P.,Joly, N.,Barzu, O.,Gilles, A.M. Structural and Functional Characterization of Escherichia Coli Ump Kinase in Complex with its Allosteric Regulator GTP. J.Biol.Chem. 2008 283 36011 0 2W0S 18971333 Crystal structure of vaccinia virus thymidylate kinase bound to brivudin-5'-monophosphate 2008-10-08 2008-10-21 Caillat, C.,Topalis, D.,Agrofoglio, L.A.,Pochet, S.,Balzarini, J.,Deville-Bonne, D.,Meyer, P. Crystal Structure of Poxvirus Thymidylate Kinase: An Unexpected Dimerization Has Implications for Antiviral Therapy Proc.Natl.Acad.Sci.USA 2008 105 16900 0 2VCT 20083122 Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione 2007-09-27 2008-10-28 Tars, K.,Olin, B.,Mannervik, B. Structural Basis for Featuring of Steroid Isomerase Activity in Alpha Class Glutathione Transferases. J.Mol.Biol. 2010 397 332 0 2VZD 18940607 Crystal structure of the C-terminal calponin homology domain of alpha parvin in complex with paxillin LD1 motif 2008-07-31 2008-10-28 Lorenz, S.,Vakonakis, I.,Lowe, E.D.,Campbell, I.D.,Noble, M.E.M.,Hoellerer, M.K. Structural Analysis of the Interactions between Paxillin Ld Motifs and Alpha-Parvin Structure 2008 16 1521 0 3F0W Human NUMB-like protein, phosphotyrosine interaction domain 2008-10-27 2008-11-04 Lehtio, L.,Moche, M.,Andersson, J.,Arrowsmith, C.H.,Berglund, H.,Bountra, C.,D Busam, R.,Collins, R.,Dahlgren, L.G.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Karlberg, T.,Kotenyova, T.,Nilsson, M.E.,Nyman, T.,Persson, C.,Sagemark, J.,Schueler, H.,Thorsell, A.G.,Tresaugues, L.,Van Den Berg, S.,Weigelt, J.,Welin, M.,Wikstrom, M.,Wisniewska, M.,Nordlund, P. Human NUMB-like protein, phosphotyrosine interaction domain To be Published 0 0 0 0 2W2M 19001363 WT PCSK9-DELTAC BOUND TO WT EGF-A OF LDLR 2008-11-03 2008-11-18 Bottomley, M.J.,Cirillo, A.,Orsatti, L.,Ruggeri, L.,Fisher, T.S.,Santoro, J.C.,Cummings, R.T.,Cubbon, R.M.,Lo Surdo, P.,Calzetta, A.,Noto, A.,Baysarowich, J.,Mattu, M.,Talamo, F.,De Francesco, R.,Sparrow, C.P.,Sitlani, A.,Carfi, A. Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants. J.Biol.Chem. 2009 284 1313 0 2W2Q 19001363 PCSK9-deltaC D374H mutant bound to WT EGF-A of LDLR 2008-11-03 2008-11-18 Bottomley, M.J.,Cirillo, A.,Orsatti, L.,Ruggeri, L.,Fisher, T.S.,Santoro, J.C.,Cummings, R.T.,Cubbon, R.M.,Lo Surdo, P.,Calzetta, A.,Noto, A.,Baysarowich, J.,Mattu, M.,Talamo, F.,De Francesco, R.,Sparrow, C.P.,Sitlani, A.,Carfi, A. Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants. J.Biol.Chem. 2009 284 1313 0 2VH9 19004021 CRYSTAL STRUCTURE OF NXG1-DELTAYNIIG IN COMPLEX WITH XLLG, A XYLOGLUCAN DERIVED OLIGOSACCHARIDE 2007-11-20 2008-11-25 Mark, P.,Baumann, M.J.,Eklof, J.M.,Gullfot, F.,Michel, G.,Kallas, A.M.,Teeri, T.T.,Brumer, H.,Czjzek, M. Analysis of Nasturtium Tmnxg1 Complexes by Crystallography and Molecular Dynamics Provides Detailed Insight Into Substrate Recognition by Family Gh16 Xyloglucan Endo-Transglycosylases and Endo-Hydrolases. Proteins 2009 75 820 0 3EPV 18992246 X-ray Structure of the Metal-sensor CnrX in both the Apo- and Copper-bound Forms 2008-09-30 2008-11-25 Pompidor, G.,Maillard, A.P.,Girard, E.,Gambarelli, S.,Kahn, R.,Coves, J. X-ray structure of the metal-sensor CnrX in both the apo- and copper-bound forms. Febs Lett. 2008 0 0 0 3EYL 18992220 Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound 2008-10-21 2008-11-25 Cossu, F.,Mastrangelo, E.,Milani, M.,Sorrentino, G.,Lecis, D.,Delia, D.,Manzoni, L.,Seneci, P.,Scolastico, C.,Bolognesi, M. Designing Smac-mimetics as antagonists of XIAP, cIAP1, and cIAP2. Biochem.Biophys.Res.Commun. 2009 378 162 167 3EF7 19052627 ZP-N domain of mammalian sperm receptor ZP3 (crystal form III) 2008-09-08 2008-12-02 Monne, M.,Han, L.,Schwend, T.,Burendahl, S.,Jovine, L. Crystal structure of the ZP-N domain of ZP3 reveals the core fold of animal egg coats Nature 2008 456 653 657 2W2H 19029897 Structural basis of transcription activation by the Cyclin T1-Tat-TAR RNA complex from EIAV 2008-10-30 2008-12-09 Anand, K.,Schulte, A.,Vogel-Bachmayr, K.,Scheffzek, K.,Geyer, M. Structural Insights Into the Cyclin T1-Tat-Tar RNA Transcription Activation Complex from Eiav. Nat.Struct.Mol.Biol. 2008 15 1287 0 3BG8 18510371 Crystal structure of Factor XIa in complex with Clavatadine A 2007-11-26 2008-12-09 Buchanan, M.S.,Carroll, A.R.,Wessling, D.,Jobling, M.,Avery, V.M.,Davis, R.A.,Feng, Y.,Xue, Y.,Oster, L.,Fex, T.,Deinum, J.,Hooper, J.N.,Quinn, R.J. Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa. J.Med.Chem. 2008 51 3583 3587 3EX7 19033377 The crystal structure of EJC in its transition state 2008-10-16 2008-12-09 Nielsen, K.H.,Chamieh, H.,Andersen, C.B.,Fredslund, F.,Hamborg, K.,Le Hir, H.,Andersen, G.R. Mechanism of ATP turnover inhibition in the EJC Rna 2009 15 67 75 2VF8 19368888 Crystal structure of UvrA2 from Deinococcus radiodurans 2007-10-31 2008-12-16 Timmins, J.,Gordon, E.,Caria, S.,Leonard, G.,Acajjaoui, S.,Kuo, M.S.,Monchois, V.,Mcsweeney, S. Structural and Mutational Analyses of Deinococcus Radiodurans Uvra2 Provide Insight Into DNA Binding and Damage Recognition by Uvras. Structure 2009 17 547 0 3C58 18635007 Crystal structure of a complex between the wild-type lactococcus lactis Fpg (MutM) and a N7-Benzyl-Fapy-dG containing DNA 2008-01-31 2008-12-16 Coste, F.,Ober, M.,Le Bihan, Y.V.,Izquierdo, M.A.,Hervouet, N.,Mueller, H.,Carell, T.,Castaing, B. Bacterial base excision repair enzyme Fpg recognizes bulky N7-substituted-FapydG lesion via unproductive binding mode Chem.Biol. 2008 15 706 717 2W1J 19081060 CRYSTAL STRUCTURE OF SORTASE C-1 (SRTC-1) from Streptococcus pneumoniae 2008-10-17 2008-12-23 Manzano, C.,Contreras-Martel, C.,El Mortaji, L.,Izore, T.,Fenel, D.,Vernet, T.,Schoehn, G.,Di Guilmi, A.M.,Dessen, A. Sortase-Mediated Pilus Fiber Biogenesis in Streptococcus Pneumoniae. Structure 2008 16 1838 0 3DXR 19037098 Crystal structure of the yeast inter-membrane space chaperone assembly TIM9.10 2008-07-24 2008-12-23 Baker, M.J.,Webb, C.T.,Stroud, D.A.,Palmer, C.S.,Frazier, A.E.,Guiard, B.,Chacinska, A.,Gulbis, J.M.,Ryan, M.T. Structural and functional requirements for activity of the Tim9-Tim10 complex in mitochondrial protein import Mol Biol Cell 2009 20 769 779 3DZM 19101566 Crystal structure of a major outer membrane protein from Thermus thermophilus HB27 2008-07-30 2008-12-23 Brosig, A.,Nesper, J.,Boos, W.,Welte, W.,Diederichs, K. Crystal structure of a major outer membrane protein from Thermus thermophilus HB27 J.Mol.Biol. 2009 385 1445 1455 3EW1 19111749 Crystal structure of rhizavidin 2008-10-14 2008-12-23 Meir, A.,Helppolainen, S.H.,Podoly, E.,Nordlund, H.R.,Hytonen, V.P.,Maatta, J.A.,Wilchek, M.,Bayer, E.A.,Kulomaa, M.S.,Livnah, O. Crystal structure of rhizavidin: insights into the enigmatic high-affinity interaction of an innate biotin-binding protein dimer. J.Mol.Biol. 2009 386 379 390 3EW2 19111749 Crystal structure of rhizavidin-biotin complex 2008-10-14 2008-12-23 Meir, A.,Helppolainen, S.H.,Podoly, E.,Nordlund, H.R.,Hytonen, V.P.,Maatta, J.A.,Wilchek, M.,Bayer, E.A.,Kulomaa, M.S.,Livnah, O. Crystal structure of rhizavidin: insights into the enigmatic high-affinity interaction of an innate biotin-binding protein dimer. J.Mol.Biol. 2009 386 379 390 2ZF9 19544570 Crystal structure of a type III cohesin module from the cellulosomal ScaE cell-surface anchoring scaffoldin of Ruminococcus flavefaciens 2007-12-26 2008-12-30 Alber, O.,Noach, I.,Rincon, M.T.,Flint, H.J.,Shimon, L.J.W.,Lamed, R.,Frolow, F.,Bayer, E.A. Cohesin diversity revealed by the crystal structure of the anchoring cohesin from Ruminococcus flavefaciens. Proteins 2009 77 699 709 3CJK 19453293 Crystal structure of the adduct HAH1-Cd(II)-MNK1. 2008-03-13 2008-12-30 Banci, L.,Bertini, I.,Calderone, V.,Della-Malva, N.,Felli, I.C.,Neri, S.,Pavelkova, A.,Rosato, A. Copper(I)-mediated protein-protein interactions result from suboptimal interaction surfaces. Biochem.J. 2009 422 37 42 3FJU 19179285 Ascaris suum carboxypeptidase inhibitor in complex with human carboxypeptidase A1 2008-12-15 2008-12-30 Sanglas, L.,Aviles, F.X.,Huber, R.,Gomis-Ruth, F.X.,Arolas, J.L. Mammalian metallopeptidase inhibition at the defense barrier of Ascaris parasite Proc.Natl.Acad.Sci.USA 2009 106 1743 1747 3FJU 19179285 Ascaris suum carboxypeptidase inhibitor in complex with human carboxypeptidase A1 2008-12-15 2008-12-30 Sanglas, L.,Aviles, F.X.,Huber, R.,Gomis-Ruth, F.X.,Arolas, J.L. Mammalian metallopeptidase inhibition at the defense barrier of Ascaris parasite Proc.Natl.Acad.Sci.USA 2009 106 1743 1747 3DUF 19081062 Snapshots of catalysis in the E1 subunit of the pyruvate dehydrogenase multi-enzyme complex 2008-07-17 2009-01-06 Pei, X.Y.,Titman, C.M.,Frank, R.A.,Leeper, F.J.,Luisi, B.F. Snapshots of catalysis in the e1 subunit of the pyruvate dehydrogenase multienzyme complex Structure 2008 16 1860 1872 2W04 19182782 Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with citrate in ATP binding site from Pectobacterium Chrysanthemi 2008-08-08 2009-01-13 Schmelz, S.,Kadi, N.,Mcmahon, S.A.,Song, L.,Oves-Costales, D.,Oke, M.,Liu, H.,Johnson, K.A.,Carter, L.,Botting, C.H.,White, M.F.,Challis, G.L.,Naismith, J.H. Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis Nat.Chem.Biol. 2009 5 174 0 2W2R 19112510 Structure of the vesicular stomatitis virus matrix protein 2008-11-03 2009-01-13 Graham, S.C.,Assenberg, R.,Delmas, O.,Verma, A.,Gholami, A.,Talbi, C.,Owens, R.J.,Stuart, D.I.,Grimes, J.M.,Bourhy, H. Rhabdovirus Matrix Protein Structures Reveal a Novel Mode of Self-Association. Plos Pathog. 2008 4 251 0 3C0A 21696158 Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 2008-01-19 2009-01-20 Mangani, S.,Cancian, L.,Leone, R.,Pozzi, C.,Lazzari, S.,Luciani, R.,Ferrari, S.,Costi, M.P. Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem. 2011 54 5454 5467 3D0A 18996393 Human p53 core domain with hot spot mutation R249S and second site suppressor mutation H168R in sequence-specific complex with DNA 2008-05-01 2009-01-20 Suad, O.,Rozenberg, H.,Brosh, R.,Diskin-Posner, Y.,Kessler, N.,Shimon, L.J.W.,Frolow, F.,Liran, A.,Rotter, V.,Shakked, Z. Structural basis of restoring sequence-specific DNA binding and transactivation to mutant p53 by suppressor mutations J.Mol.Biol. 2009 385 249 265 3ERW 19144642 Crystal Structure of StoA from Bacillus subtilis 2008-10-03 2009-01-20 Crow, A.,Liu, Y.,Moller, M.C.,Le Brun, N.E.,Hederstedt, L. Structure and Functional Properties of Bacillus subtilis Endospore Biogenesis Factor StoA J.Biol.Chem. 2009 284 10056 10066 3F9K 19132083 Two domain fragment of HIV-2 integrase in complex with LEDGF IBD 2008-11-14 2009-01-20 Hare, S.,Shun, M.C.,Gupta, S.S.,Valkov, E.,Engelman, A.,Cherepanov, P. A novel co-crystal structure affords the design of gain-of-function lentiviral integrase mutants in the presence of modified PSIP1/LEDGF/p75 Plos Pathog. 2009 5 0 0 2W5S 19168632 Structure-based mechanism of lipoteichoic acid synthesis by Staphylococcus aureus LtaS. 2008-12-11 2009-02-03 Lu, D.,Wormann, M.E.,Zhang, X.,Schneewind, O.,Grundling, A.,Freemont, P.S. 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Crystal structure of the IrrE protein, a central regulator of DNA damage repair in deinococcaceae J.Mol.Biol. 2009 386 704 716 3F5V 19136006 C2 Crystal form of mite allergen DER P 1 2008-11-04 2009-02-10 Chruszcz, M.,Chapman, M.D.,Vailes, L.D.,Stura, E.A.,Saint-Remy, J.M.,Minor, W.,Pomes, A. Crystal structures of mite allergens Der f 1 and Der p 1 reveal differences in surface-exposed residues that may influence antibody binding. J.Mol.Biol. 2009 386 520 530 2W8B 19696740 Crystal structure of processed TolB in complex with Pal 2009-01-15 2009-02-17 Bonsor, D.A.,Hecht, O.,Vankemmelbeke, M.,Sharma, A.,Krachler, A.M.,Housden, N.G.,Lilly, K.J.,James, R.,Moore, G.R.,Kleanthous, C. Allosteric Beta-Propeller Signalling in Tolb and its Manipulation by Translocating Colicins. Embo J. 2009 28 2846 0 2W4X 19217614 BtGH84 in complex with STZ 2008-12-02 2009-02-24 He, Y.,Martinez-Fleites, C.,Bubb, A.,Gloster, T.M.,Davies, G.J. Structural Insight Into the Mechanism of Streptozotocin Inhibition of O-Glcnacase. Carbohydr.Res. 2009 344 627 0 2WAE 19233207 PENICILLIN-BINDING PROTEIN 2B (PBP-2B) FROM STREPTOCOCCUS PNEUMONIAE (STRAIN 5204) 2009-02-05 2009-02-24 Contreras-Martel, C.,Dahout-Gonzalez, C.,Dos-Santos-Martins, A.,Kotnik, M.,Dessen, A. Pbp Active Site Flexibility as the Key Mechanism for Beta-Lactam Resistance in Pneumococci J.Mol.Biol. 2009 387 899 0 3FY7 20146363 Crystal structure of homo sapiens CLIC3 2009-01-22 2009-02-24 Littler, D.R.,Brown, L.J.,Breit, S.N.,Perrakis, A.,Curmi, P.M.G. Structure of human CLIC3 at 2 A resolution Proteins 2010 78 1594 1600 2VXH 19361444 The crystal structure of chlorite dismutase: a detox enzyme producing molecular oxygen 2008-07-04 2009-03-03 De Geus, D.C.,Thomassen, E.A.J.,Hagedoorn, P.L.,Pannu, N.S.,Van Duijn, E.,Abrahams, J.P. Crystal Structure of Chlorite Dismutase, a Detoxifying Enzyme Producing Molecular Oxygen J.Mol.Biol. 2009 387 192 0 2WB7 19319959 pT26-6p 2009-02-22 2009-03-03 Keller, J.,Leulliot, N.,Soler, N.,Collinet, B.,Vincentelli, R.,Forterre, P.,Van Tilbeurgh, H. A Protein Encoded by a New Family of Mobile Elements from Euryarchaea Exhibits Three Domains with Novel Folds. Protein Sci. 2009 18 850 0 3DU8 19115845 Crystal structure of GSK-3 beta in complex with NMS-869553A 2008-07-17 2009-03-03 Menichincheri, M.,Bargiotti, A.,Berthelsen, J.,Bertrand, J.A.,Bossi, R.,Ciavolella, A.,Cirla, A.,Cristiani, C.,Croci, V.,D'Alessio, R.,Fasolini, M.,Fiorentini, F.,Forte, B.,Isacchi, A.,Martina, K.,Molinari, A.,Montagnoli, A.,Orsini, P.,Orzi, F.,Pesenti, E.,Pezzetta, D.,Pillan, A.,Poggesi, I.,Roletto, F.,Scolaro, A.,Tato, M.,Tibolla, M.,Valsasina, B.,Varasi, M.,Volpi, D.,Santocanale, C.,Vanotti, E. First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery. J.Med.Chem. 2009 52 293 307 3G73 20360045 Structure of the FOXM1 DNA binding 2009-02-09 2009-03-03 Littler, D.R.,Alvarez-Fernandez, M.,Stein, A.,Hibbert, R.G.,Heidebrecht, T.,Aloy, P.,Medema, R.H.,Perrakis, A. Structure of the FoxM1 DNA-recognition domain bound to a promoter sequence Nucleic Acids Res. 2010 0 0 0 2W5E 19249313 Structural and biochemical analysis of human pathogenic astrovirus serine protease at 2.0 Angstrom resolution 2008-12-10 2009-03-10 Speroni, S.,Rohayem, J.,Nenci, S.,Bonivento, D.,Robel, I.,Barthel, J.,Luzhkov, V.B.,Coutard, B.,Canard, B.,Mattevi, A. Structural and Biochemical Analysis of Human Pathogenic Astrovirus Serine Protease at 2.0 A Resolution. J.Mol.Biol. 2009 387 1137 0 2W9F 19237565 Crystal Structure of CDK4 in complex with a D-type cyclin 2009-01-23 2009-03-10 Day, P.J.,Cleasby, A.,Tickle, I.J.,O'Reilly, M.,Coyle, J.E.,Holding, F.P.,Mcmenamin, R.L.,Yon, J.,Chopra, R.,Lengauer, C.,Jhoti, H. Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin. Proc.Natl.Acad.Sci.USA 2009 106 4166 0 3DPO 19103929 Crystal structure of the substrate binding domain of E. coli DnaK in complex with a short pyrrhocoricin-derived inhibitor peptide 2008-07-09 2009-03-10 Liebscher, M.,Roujeinikova, A. Allosteric coupling between the lid and interdomain linker in DnaK revealed by inhibitor binding studies J.Bacteriol. 2009 191 1456 1462 3F7P 19242489 Crystal structure of a complex between integrin beta4 and plectin 2008-11-10 2009-03-10 de Pereda, J.M.,Lillo, M.P.,Sonnenberg, A. Structural basis of the interaction between integrin alpha6beta4 and plectin at the hemidesmosomes Embo J. 2009 28 1180 1190 3GF0 Bifunctional dCTP deaminase-dUTPase mutant enzyme variant E145Q from Methanocaldococcus jannaschii in complex with pyrophosphate and magnesium 2009-02-26 2009-03-10 Siggaard, J.H.B.,Johansson, E.,Vognsen, T.,Helt, S.S.,Harris, P.,Larsen, S.,Willemoes, M. Pre-steady State Kinetic and Structural Evidence for a Concerted Biofunctionality in dCTP deaminase-dUTPase from Methanocaldococcus jannaschii To be Published 0 0 0 0 2W51 19258449 Human mesencephalic astrocyte-derived neurotrophic factor (MANF) 2008-12-03 2009-03-17 Parkash, V.,Lindholm, P.,Peranen, J.,Kalkkinen, N.,Oksanen, E.,Saarma, M.,Leppanen, V.M.,Goldman, A. The Structure of the Conserved Neurotrophic Factors Manf and Cdnf Explains Why They are Bifunctional. Protein Eng.Des.Sel. 2009 22 233 241 2WAB 19338387 Structure of an active site mutant of a family two carbohydrate esterase from Clostridium thermocellum in complex with celluohexase 2009-02-04 2009-03-24 Montanier, C.,Money, V.A.,Pires, V.M.R.,Flint, J.E.,Pinheiro, B.A.,Goyal, A.,Prates, J.A.M.,Izumi, A.,Stalbrand, H.,Morland, C.,Cartmell, A.,Kolenova, K.,Topakas, E.,Dodson, E.J.,Bolam, D.N.,Davies, G.J.,Fontes, C.M.G.A.,Gilbert, H.J. The Active Site of a Carbohydrate Esterase Displays Divergent Catalytic and Noncatalytic Binding Functions. Plos Biol. 2009 7 0 0 2WCW 1.6A resolution structure of Archaeoglobus fulgidus Hjc, a Holliday junction resolvase from an archaeal hyperthermophile 2009-03-17 2009-03-24 Carolis, C.,Koehler, C.,Sauter, C.,Basquin, J.,Suck, D.,Toeroe, I. 1.6 A Resolution Structure of Archaeoglobus Fulgidus Hjc, a Holliday Junction Resolvase from an Archaeal Hyperthermophile To be Published 0 0 0 0 3FAW 19329633 Crystal Structure of the Group B Streptococcus Pullulanase SAP 2008-11-18 2009-04-14 Gourlay, L.J.,Santi, I.,Pezzicoli, A.,Grandi, G.,Soriani, M.,Bolognesi, M. Group B Streptococcus pullulanase crystal structures in the context of a novel strategy for vaccine development J.Bacteriol. 2009 191 3544 3552 3FAX 19329633 The crystal structure of GBS pullulanase SAP in complex with maltotetraose 2008-11-18 2009-04-14 Gourlay, L.J.,Santi, I.,Pezzicoli, A.,Grandi, G.,Soriani, M.,Bolognesi, M. 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J.Biol.Chem. 2009 284 17826 17834 3GYQ 19369248 Structure of the Thiostrepton-Resistance Methyltransferase S-adenosyl-L-methionine Complex 2009-04-04 2009-04-14 Dunstan, M.S.,Hang, P.C.,Zelinskaya, N.V.,Honek, J.F.,Conn, G.L. Structure of the thiostrepton-resistance methyltransferase-S-adenosyl-L-methionine complex and its interaction with ribosomal RNA J.Biol.Chem. 2009 284 17013 17020 3CQN 19638474 Crystal Structure of the Lipocalin domain of Violaxanthin de-epoxidase (VDE) at pH7 2008-04-03 2009-04-21 Arnoux, P.,Morosinotto, T.,Saga, G.,Bassi, R.,Pignol, D. A structural basis for the pH-dependent xanthophyll cycle in Arabidopsis thaliana. Plant Cell 2009 21 2036 2044 3G5F 19416919 Crystallographic analysis of cytochrome P450 cyp121 2009-02-05 2009-04-21 Belin, P.,Le Du, M.H.,Fielding, A.,Lequin, O.,Jacquet, M.,Charbonnier, J.B.,Lecoq, A.,Thai, R.,Courcon, M.,Masson, C.,Dugave, C.,Genet, R.,Pernodet, J.L.,Gondry, M. 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J.Immunol. 2009 182 4809 4816 3GZC 22295093 Structure of human selenocysteine lyase 2009-04-07 2009-04-28 Collins, R.,Johansson, A.L.,Karlberg, T.,Markova, N.,van den Berg, S.,Olesen, K.,Hammarstrom, M.,Flores, A.,Schuler, H.,Schiavone, L.H.,Brzezinski, P.,Arner, E.S.,Hogbom, M. Biochemical discrimination between selenium and sulfur 1: a single residue provides selenium specificity to human selenocysteine lyase. Plos One 2012 7 0 0 2WGH 21336276 Human Ribonucleotide reductase R1 subunit (RRM1) in complex with dATP and Mg. 2009-04-19 2009-05-05 Fairman, J.W.,Wijerathna, S.R.,Ahmad, M.F.,Xu, H.,Nakano, R.,Jha, S.,Prendergast, J.,Welin, R.M.,Flodin, S.,Roos, A.,Nordlund, P.,Li, Z.,Walz, T.,Dealwis, C.G. Structural Basis for Allosteric Regulation of Human Ribonucleotide Reductase by Nucleotide-Induced Oligomerization. Nat.Struct.Mol.Biol. 2011 18 316 0 3E1J 19391621 Crystal structure of E. coli Bacterioferritin (BFR) with an unoccupied ferroxidase centre (APO-BFR). 2008-08-04 2009-05-05 Crow, A.,Lawson, T.L.,Lewin, A.,Moore, G.R.,Le Brun, N.E. Structural basis for iron mineralization by bacterioferritin J.Am.Chem.Soc. 2009 131 6808 6813 3H8T 19424422 Structure of Porphyromonas gingivalis heme-binding protein HmuY in complex with Heme 2009-04-29 2009-05-12 Wojtowicz, H.,Guevara, T.,Tallant, C.,Olczak, M.,Sroka, A.,Potempa, J.,Sola, M.,Olczak, T.,Gomis-Ruth, F.X. Unique structure and stability of HmuY, a novel heme-binding protein of Porphyromonas gingivalis Plos Pathog. 2009 5 0 0 3H8T 19424422 Structure of Porphyromonas gingivalis heme-binding protein HmuY in complex with Heme 2009-04-29 2009-05-12 Wojtowicz, H.,Guevara, T.,Tallant, C.,Olczak, M.,Sroka, A.,Potempa, J.,Sola, M.,Olczak, T.,Gomis-Ruth, F.X. Unique structure and stability of HmuY, a novel heme-binding protein of Porphyromonas gingivalis Plos Pathog. 2009 5 0 0 2VK2 19744923 Crystal structure of a galactofuranose binding protein 2007-12-16 2009-05-19 Horler, R.S.P.,Muller, A.,Williamson, D.C.,Potts, J.R.,Wilson, K.S.,Thomas, G.H. Furanose-Specific Sugar Transport: Characterization of a Bacterial Galactofuranose-Binding Protein. J.Biol.Chem. 2009 284 31156 0 2WFE 19426743 Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain 2009-04-04 2009-05-19 Seiradake, E.,Mao, W.,Hernandez, V.,Baker, S.J.,Plattner, J.J.,Alley, M.R.K.,Cusack, S. Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles. J.Mol.Biol. 2009 390 196 0 3D6E 21069723 Crystal structure of the engineered 1,3-1,4-beta-glucanase protein from Bacillus licheniformis 2008-05-19 2009-05-19 Addington, T.,Calisto, B.,Alfonso-Prieto, M.,Rovira, C.,Fita, I.,Planas, A. Re-engineering specificity in 1,3-1,4-beta-glucanase to accept branched xyloglucan substrates Proteins 2011 79 365 375 3DKW 19415759 Crystal Structure of DNR from Pseudomonas aeruginosa. 2008-06-26 2009-05-19 Giardina, G.,Rinaldo, S.,Castiglione, N.,Caruso, M.,Cutruzzola, F. A dramatic conformational rearrangement is necessary for the activation of DNR from Pseudomonas aeruginosa. Crystal structure of wild-type DNR. Proteins 2009 0 0 0 2W86 19446531 Crystal structure of fibrillin-1 domains cbEGF9hyb2cbEGF10, calcium saturated form 2009-01-09 2009-05-26 Jensen, S.A.,Iqbal, S.,Lowe, E.D.,Redfield, C.,Handford, P.A. Structure and Interdomain Interactions of a Hybrid Domain: A Disulphide-Rich Module of the Fibrillin/Ltbp Superfamily of Matrix Proteins. Structure 2009 17 759 0 3FXB 19362561 Crystal structure of the ectoine-binding protein UehA 2009-01-20 2009-05-26 Lecher, J.,Pittelkow, M.,Zobel, S.,Bursy, J.,Bonig, T.,Smits, S.H.,Schmitt, L.,Bremer, E. The crystal structure of UehA in complex with ectoine-A comparison with other TRAP-T binding proteins. J.Mol.Biol. 2009 389 58 73 3D9Q 19686853 Proteinase K by LB nanotemplate method before high X-Ray dose on ESRF ID23-1 beamline 2008-05-27 2009-06-02 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DDZ 19686853 Proteinase K by LB nanotemplate method after the first step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-07 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE0 19686853 Proteinase K by LB nanotemplate method after the second step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-07 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE1 19686853 Proteinase K by LB nanotemplate method after the third step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-07 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE2 19686853 Proteinase K by LB nanotemplate method after the fourth step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-07 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE3 19686853 Proteinase K by Classical hanging drop method before high X-Ray dose on ESRF ID23-1 beamline 2008-06-08 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE4 19686853 Proteinase K by Classical hanging drop method after the first step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-08 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE5 19686853 roteinase K by Classical hanging drop method after the second step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-08 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE6 19686853 Proteinase K by Classical hanging drop method after the third step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-08 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3DE7 19686853 Proteinase K by Classical hanging drop method after the fourth step of high X-Ray dose on ESRF ID23-1 beamline 2008-06-08 2009-06-09 Pechkova, E.,Tripathi, S.,Ravelli, R.B.,McSweeney, S.,Nicolini, C. Radiation stability of proteinase K crystals grown by LB nanotemplate method J.Struct.Biol. 2009 168 409 418 3GNZ 19520828 Toxin fold for microbial attack and plant defense 2009-03-18 2009-06-09 Ottmann, C.,Luberacki, B.,Kufner, I.,Koch, W.,Brunner, F.,Weyand, M.,Mattinen, L.,Pirhonen, M.,Anderluh, G.,Seitz, H.U.,Nurnberger, T.,Oecking, C. A common toxin fold mediates microbial attack and plant defense Proc.Natl.Acad.Sci.USA 2009 106 10359 10364 2WCA 19499593 BtGH84 in complex with n-butyl pugnac 2009-03-10 2009-06-16 Balcewich, M.D.,Stubbs, K.A.,He, Y.,James, T.W.,Davies, G.J.,Vocadlo, D.J.,Mark, B.L. Insight Into a Strategy for Attenuating Ampc- Mediated Beta-Lactam Resistance: Structural Basis for Selective Inhibition of the Glycoside Hydrolase Nagz. Protein Sci. 2009 18 1541 0 3DEL 20592031 The structure of CT381, the arginine binding protein from the periplasm Chlamydia trachomatis 2008-06-10 2009-06-16 Soriani, M.,Petit, P.,Grifantini, R.,Petracca, R.,Gancitano, G.,Frigimelica, E.,Nardelli, F.,Garcia, C.,Spinelli, S.,Scarabelli, G.,Fiorucci, S.,Affentranger, R.,Ferrer-Navarro, M.,Zacharias, M.,Colombo, G.,Vuillard, L.,Daura, X.,Grandi, G. Exploiting antigenic diversity for vaccine design: the Chlamydia ArtJ paradigm. J.Biol.Chem. 2010 0 0 0 3EU3 19535335 Crystal Structure of BdbD from Bacillus subtilis (reduced) 2008-10-09 2009-06-16 Crow, A.,Lewin, A.,Hecht, O.,Carlsson Moller, M.,Moore, G.R.,Hederstedt, L.,Le Brun, N.E. Crystal Structure and Biophysical Properties of Bacillus subtilis BdbD: AN OXIDIZING THIOL:DISULFIDE OXIDOREDUCTASE CONTAINING A NOVEL METAL SITE J.Biol.Chem. 2009 284 23719 23733 3EU4 19535335 Crystal Structure of BdbD from Bacillus subtilis (oxidised) 2008-10-09 2009-06-16 Crow, A.,Lewin, A.,Hecht, O.,Carlsson Moller, M.,Moore, G.R.,Hederstedt, L.,Le Brun, N.E. Crystal Structure and Biophysical Properties of Bacillus subtilis BdbD: AN OXIDIZING THIOL:DISULFIDE OXIDOREDUCTASE CONTAINING A NOVEL METAL SITE J.Biol.Chem. 2009 284 23719 23733 3GYZ 19478065 Crystal structure of IpgC from Shigella flexneri 2009-04-06 2009-06-16 Lunelli, M.,Lokareddy, R.K.,Zychlinsky, A.,Kolbe, M. IpaB-IpgC interaction defines binding motif for type III secretion translocator Proc.Natl.Acad.Sci.USA 2009 106 9661 9666 3GIV 19412183 Antigen processing influences HIV-specific cytotoxic T lymphocyte immunodominance 2009-03-06 2009-06-30 Tenzer, S.,Wee, E.,Burgevin, A.,Stewart-Jones, G.,Friis, L.,Lamberth, K.,Chang, C.-H.,Harndahl, M.,Weimershaus, M.,Gerstoft, J.,Akkad, N.,Klenerman, P.,Fugger, L.,Jones, E.Y.,McMichael, A.J.,Buus, S.,Schild, H.,van Endert, P.,Iversen, A.K.N. Antigen processing influences HIV-specific cytotoxic T lymphocyte immunodominance Nat.Immunol. 2009 10 636 646 2WE1 19586911 EBV dUTPase mutant Asp131Asn with bound dUMP 2009-03-27 2009-07-07 Freeman, L.,Buisson, M.,Tarbouriech, N.,Van Der Heyden, A.,Labbe, P.,Burmeister, W.P. The Flexible Motif V of Epstein-Barr Virus Deoxyuridine 5'-Triphosphate Pyrophosphatase is Essential for Catalysis. J.Biol.Chem. 2009 284 25280 0 2WE2 19586911 EBV dUTPase double mutant Gly78Asp-Asp131Ser with dUMP 2009-03-27 2009-07-07 Freeman, L.,Buisson, M.,Tarbouriech, N.,Van Der Heyden, A.,Labbe, P.,Burmeister, W.P. The Flexible Motif V of Epstein-Barr Virus Deoxyuridine 5'-Triphosphate Pyrophosphatase is Essential for Catalysis. J.Biol.Chem. 2009 284 25280 0 3H95 Crystal structure of the NUDIX domain of NUDT6 2009-04-30 2009-07-07 Tresaugues, L.,Moche, M.,Arrowsmith, C.H.,Berglund, H.,Bountra, C.,Collins, R.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Karlberg, T.,Kotyenova, T.,Kotzch, A.,Nielsen, T.K.,Nyman, T.,Persson, C.,Sagemark, J.,Schueler, H.,Schutz, P.,Siponen, M.I.,Svensson, L.,Thorsell, A.G.,Van Den Berg, S.,Weigelt, J.,Welin, M.,Wisniewska, M.,Nordlund, P. Crystal structure of the NUDIX domain of NUDT6 To be Published 0 0 0 0 3HRZ 19574954 Cobra Venom Factor (CVF) in complex with human factor B 2009-06-10 2009-07-07 Janssen, B.J.,Gomes, L.,Koning, R.I.,Svergun, D.I.,Koster, A.J.,Fritzinger, D.C.,Vogel, C.W.,Gros, P. Insights into complement convertase formation based on the structure of the factor B-cobra venom factor complex Embo J. 2009 28 2469 2478 3HS0 19574954 Cobra Venom Factor (CVF) in complex with human factor B 2009-06-10 2009-07-07 Janssen, B.J.,Gomes, L.,Koning, R.I.,Svergun, D.I.,Koster, A.J.,Fritzinger, D.C.,Vogel, C.W.,Gros, P. Insights into complement convertase formation based on the structure of the factor B-cobra venom factor complex Embo J. 2009 28 2469 2478 3DJR 19602727 CRYSTAL STRUCTURE OF TRANSTHYRETIN VARIANT L58H at neutral pH 2008-06-24 2009-07-14 Cendron, L.,Trovato, A.,Seno, F.,Folli, C.,Alfieri, B.,Zanotti, G.,Berni, R. 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The crystal structures of Chikungunya and Venezuelan equine encephalitis virus nsP3 macro domains define a conserved adenosine binding pocket J.Virol. 2009 83 6534 6545 3GQE 19386706 Crystal structure of macro domain of Venezuelan Equine Encephalitis virus 2009-03-24 2009-07-21 Malet, H.,Coutard, B.,Jamal, S.,Dutartre, H.,Papageorgiou, N.,Neuvonen, M.,Ahola, T.,Forrester, N.,Gould, E.A.,Lafitte, D.,Ferron, F.,Lescar, J.,Gorbalenya, A.E.,de Lamballerie, X.,Canard, B. The crystal structures of Chikungunya and Venezuelan equine encephalitis virus nsP3 macro domains define a conserved adenosine binding pocket J.Virol. 2009 83 6534 6545 3HFV 19549855 Crystal structure of human mitochondrial phenylalanyl-tRNA synthetase complexed with m-tyrosine 2009-05-12 2009-07-21 Klipcan, L.,Moor, N.,Kessler, N.,Safro, M.G. Eukaryotic cytosolic and mitochondrial phenylalanyl-tRNA synthetases catalyze the charging of tRNA with the meta-tyrosine Proc.Natl.Acad.Sci.USA 2009 106 11045 11048 3HFZ 19549855 Crystal structure of Thermus thermophilus Phenylalanyl-tRNA synthetase complexed with m-tyrosine 2009-05-13 2009-07-21 Klipcan, L.,Moor, N.,Kessler, N.,Safro, M.G. Eukaryotic cytosolic and mitochondrial phenylalanyl-tRNA synthetases catalyze the charging of tRNA with the meta-tyrosine Proc.Natl.Acad.Sci.USA 2009 106 11045 11048 3I33 20072699 Crystal structure of the human 70kDa heat shock protein 2 (Hsp70-2) ATPase domain in complex with ADP and inorganic phosphate 2009-06-30 2009-07-21 Wisniewska, M.,Karlberg, T.,Lehtio, L.,Johansson, I.,Kotenyova, T.,Moche, M.,Schueler, H. Crystal structures of the ATPase domains of four human Hsp70 isoforms: HSPA1L/Hsp70-hom, HSPA2/Hsp70-2, HSPA6/Hsp70B', and HSPA5/BiP/GRP78 Plos One 2010 5 0 0 2WNS Human Orotate phosphoribosyltransferase (OPRTase) domain of Uridine 5' -monophosphate synthase (UMPS) in complex with its substrate orotidine 5'-monophosphate (OMP) 2009-07-19 2009-08-11 Moche, M.,Roos, A.,Arrowsmith, C.H.,Berglund, H.,Bountra, C.,Collins, R.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, A.,Johansson, I.,Karlberg, T.,Kotyenova, T.,Kotzch, A.,Nielsen, T.K.,Nyman, T.,Persson, C.,Sagemark, J.,Schueler, H.,Schutz, P.,Siponen, M.I.,Svensson, L.,Thorsell, A.G.,Tresaugues, L.,Vandenberg, S.,Weigelt, J.,Welin, M.,Wisniewska, M.,Nordlund, P. 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Plant Mol.Biol. 2009 71 277 289 2WOE 19706507 Crystal Structure of the D97N variant of dinitrogenase reductase- activating glycohydrolase (DRAG) from Rhodospirillum rubrum in complex with ADP-ribose 2009-07-23 2009-08-18 Berthold, C.L.,Wang, H.,Nordlund, S.,Hogbom, M. Mechanism of Adp-Ribosylation Removal Revealed by the Structure and Ligand Complexes of the Dimanganese Mono-Adp-Ribosylhydrolase Drag. Proc.Natl.Acad.Sci.USA 2009 106 14247 0 3E1Q 19705876 Crystal structure of W133F variant E. coli Bacterioferritn with iron. 2008-08-04 2009-08-18 Lawson, T.L.,Crow, A.,Lewin, A.,Yasmin, S.,Moore, G.R.,Le Brun, N.E. Monitoring the iron status of the ferroxidase center of Escherichia coli bacterioferritin using fluorescence spectroscopy. 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Blood 2011 118 60 68 2X8S 20883454 Crystal Structure of the Abn2 D171A mutant in complex with arabinotriose 2010-03-11 2011-03-23 De Sanctis, D.,Inacio, J.M.,Lindley, P.F.,De Sa-Nogueira, I.,Bento, I. New Evidence for the Role of Calcium in the Glycosidase Reaction of Gh43 Arabinanases. FEBS J. 2010 277 4562 0 2XQJ 21454498 X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(R) 2010-09-02 2011-03-23 Wandhammer, M.,Carletti, E.,Van Der Schans, M.,Gillon, E.,Nicolet, Y.,Masson, P.,Goeldner, M.,Noort, D.,Nachon, F. Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents. J.Biol.Chem. 2011 286 16783 0 2XQK 21454498 X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S) 2010-09-02 2011-03-23 Wandhammer, M.,Carletti, E.,Van Der Schans, M.,Gillon, E.,Nicolet, Y.,Masson, P.,Goeldner, M.,Noort, D.,Nachon, F. Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents. J.Biol.Chem. 2011 286 16783 0 2XU0 21402930 Crystal structure of the NTS-DBL1(alpha-1) domain of the Plasmodium falciparum membrane protein 1 (PfEMP1) from the varO strain. 2010-10-14 2011-04-06 Juillerat, A.,Lewit-Bentley, A.,Guillotte, M.,Gangnard, S.,Hessel, A.,Baron, B.,Vigan-Womas, I.,England, P.,Mercereau-Puijalon, O.,Bentley, G.A. Structure of a Plasmodium Falciparum Pfemp1 Rosetting Domain Reveals a Role for the N-Terminal Segment in Heparin-Mediated Rosette Inhibition. Proc.Natl.Acad.Sci.USA 2011 108 5243 0 2XXI 21128618 Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution. 2010-11-10 2011-04-06 Ward, S.E.,Harries, M.,Aldegheri, L.,Austin, N.E.,Ballantine, S.,Ballini, E.,Bradley, D.M.,Bax, B.D.,Clarke, B.P.,Harris, A.J.,Harrison, S.A.,Melarange, R.A.,Mookherjee, C.,Mosley, J.,Dal Negro, G.,Oliosi, B.,Smith, K.J.,Thewlis, K.M.,Woollard, P.M.,Yusaf, S.P. Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem. 2011 54 78 0 3MAM 21664363 A molecular switch changes the low to the high affinity state in the substrate binding protein AfProX 2010-03-24 2011-04-06 Tschapek, B.,Pittelkow, M.,Sohn-Bosser, L.,Holtmann, G.,Smits, S.H.,Gohlke, H.,Bremer, E.,Schmitt, L. Arg149 Is Involved in Switching the Low Affinity, Open State of the Binding Protein AfProX into Its High Affinity, Closed State. J.Mol.Biol. 2011 411 36 52 3MKD Crystal structure of myosin-2 dictyostelium discoideum motor domain S456Y mutant in complex with adp-orthovanadate 2010-04-14 2011-04-06 Kathmann, D.,Diensthuber, R.P.,Fedorov, R.,Manstein, D.J.,Tsiavaliaris, G. Switch-2 dependent modulation of the myosin power stroke To be Published 0 0 0 0 3PP3 21444918 Epitope characterization and crystal structure of GA101 provide insights into the molecular basis for the type I / type II distinction of anti- CD20 antibodies 2010-11-24 2011-04-13 Niederfellner, G.,Lammens, A.,Mundigl, O.,Georges, G.J.,Schaefer, W.,Schwaiger, M.,Franke, A.,Wiechmann, K.,Jenewein, S.,Slootstra, J.W.,Timmerman, P.,Brannstrom, A.,Lindstrom, F.,Mossner, E.,Umana, P.,Hopfner, K.P.,Klein, C. Epitope characterization and crystal structure of GA101 provide insights into the molecular basis for type I/II distinction of CD20 antibodies. Blood 2011 118 358 367 3PP4 21444918 Epitope characterization and crystal structure of GA101 provide insights into the molecular basis for the type I / type II distinction of anti- CD20 antibodies 2010-11-24 2011-04-13 Niederfellner, G.,Lammens, A.,Mundigl, O.,Georges, G.J.,Schaefer, W.,Schwaiger, M.,Franke, A.,Wiechmann, K.,Jenewein, S.,Slootstra, J.W.,Timmerman, P.,Brannstrom, A.,Lindstrom, F.,Mossner, E.,Umana, P.,Hopfner, K.P.,Klein, C. Epitope characterization and crystal structure of GA101 provide insights into the molecular basis for type I/II distinction of CD20 antibodies. Blood 2011 118 358 367 2XX8 21128618 Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution. 2010-11-09 2011-04-27 Ward, S.E.,Harries, M.,Aldegheri, L.,Austin, N.E.,Ballantine, S.,Ballini, E.,Bradley, D.M.,Bax, B.D.,Clarke, B.P.,Harris, A.J.,Harrison, S.A.,Melarange, R.A.,Mookherjee, C.,Mosley, J.,Dal Negro, G.,Oliosi, B.,Smith, K.J.,Thewlis, K.M.,Woollard, P.M.,Yusaf, S.P. Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem. 2011 54 78 0 2XC6 21838272 Crystal structure of the GNA 3'-CTC(Br)UAGAG-2' 2010-04-16 2011-05-04 Johnson, A.T.,Schlegel, M.K.,Meggers, E.,Essen, L.O.,Wiest, O. On the Structure and Dynamics of Duplex Gna. J.Org.Chem. 2011 76 7964 0 2XMH 21378188 The X-ray structure of CTP:inositol-1-phosphate cytidylyltransferase from Archaeoglobus fulgidus 2010-07-27 2011-05-04 Brito, J.A.,Borges, N.,Vonrhein, C.,Santos, H.,Archer, M. Crystal structure of Archaeoglobus fulgidus CTP:inositol-1-phosphate cytidylyltransferase, a key enzyme for di-myo-inositol-phosphate synthesis in (hyper)thermophiles. J. Bacteriol. 2011 193 2177 2185 3OXR 21538979 Crystal Structure of HLA A*02:06 Bound to HBV Core 18-27 2010-09-21 2011-05-04 Liu, J.,Chen, K.Y.,Ren, E.C. Structural insights into the binding of hepatitis B virus core peptide to HLA-A2 alleles: Towards designing better vaccines. Eur.J.Immunol. 2011 41 2097 2106 3OXS 21538979 Crystal Structure of HLA A*02:07 Bound to HBV Core 18-27 2010-09-22 2011-05-04 Liu, J.,Chen, K.Y.,Ren, E.C. Structural insights into the binding of hepatitis B virus core peptide to HLA-A2 alleles: Towards designing better vaccines. Eur.J.Immunol. 2011 41 2097 2106 2Y43 21549715 Rad18 ubiquitin ligase RING domain structure 2011-01-04 2011-05-11 Huang, A.,Hibbert, R.G.,De Jong, R.N.,Das, D.,Sixma, T.K.,Boelens, R. Symmetry and Asymmetry of the Ring-Ring Dimer of Rad18. J.Mol.Biol. 2011 410 424 0 3O73 21506232 Crystal structure of quinone reductase 2 in complex with the indolequinone MAC627 2010-07-30 2011-05-11 Dufour, M.,Yan, C.,Siegel, D.,Colucci, M.A.,Jenner, M.,Oldham, N.J.,Gomez, J.,Reigan, P.,Li, Y.,De Matteis, C.I.,Ross, D.,Moody, C.J. Mechanism-Based Inhibition of Quinone Reductase 2 (NQO2): Selectivity for NQO2 over NQO1 and Structural Basis for Flavoprotein Inhibition. Chembiochem 2011 12 1203 1208 3MRK Crystal Structure of MHC class I HLA-A2 molecule complexed with AFP137 nonapeptide 2010-04-29 2011-05-25 Gras, S.,Chouquet, A.,Debeaupuis, E.,Echasserieau, K.,Saulquin, X.,Bonneville, M.,Housset, D. Crystal Structure of MHC class I HLA-A2 molecule complexed with AFP137 nonapeptide To be Published 0 0 0 0 3MRO 25392532 Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant 2010-04-29 2011-05-25 Reiser, J.B.,Legoux, F.,Gras, S.,Trudel, E.,Chouquet, A.,Leger, A.,Le Gorrec, M.,Machillot, P.,Bonneville, M.,Saulquin, X.,Housset, D. Analysis of Relationships between Peptide/MHC Structural Features and Naive T Cell Frequency in Humans. J.Immunol. 2014 193 5816 5826 3MRP Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant 2010-04-29 2011-05-25 Reiser, J.-B.,Chouquet, A.,Le Gorrec, M.,Debeaupuis, E.,Echasserieau, K.,Saulquin, X.,Bonneville, M.,Housset, D. Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant To be Published 0 0 0 0 3MRQ Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant 2010-04-29 2011-05-25 Reiser, J.-B.,Le Gorrec, M.,Chouquet, A.,Debeaupuis, E.,Echasserieau, K.,Saulquin, X.,Bonneville, M.,Housset, D. Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant To be Published 0 0 0 0 3RAM 21622555 Crystal structure of HmrA 2011-03-28 2011-05-25 Botelho, T.O.,Guevara, T.,Marrero, A.,Arede, P.,Fluxa, V.S.,Reymond, J.L.,Oliveira, D.C.,Gomis-Ruth, F.X. Structural and Functional Analyses Reveal That Staphylococcus aureus Antibiotic Resistance Factor HmrA Is a Zinc-dependent Endopeptidase. J.Biol.Chem. 2011 286 25697 25709 3O5R 21636895 Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51 2010-07-28 2011-06-01 Bracher, A.,Kozany, C.,Thost, A.K.,Hausch, F. Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90. Acta Crystallogr.,Sect.D 2011 67 549 559 3RFZ 21637253 Crystal structure of the FimD usher bound to its cognate FimC:FimH substrate 2011-04-07 2011-06-01 Phan, G.,Remaut, H.,Wang, T.,Allen, W.J.,Pirker, K.F.,Lebedev, A.,Henderson, N.S.,Geibel, S.,Volkan, E.,Yan, J.,Kunze, M.B.,Pinkner, J.S.,Ford, B.,Kay, C.W.,Li, H.,Hultgren, S.J.,Thanassi, D.G.,Waksman, G. Crystal structure of the FimD usher bound to its cognate FimC-FimH substrate. Nature 2011 474 49 53 3RHC 21632542 Crystal structure of the holo form of glutaredoxin C5 from Arabidopsis thaliana 2011-04-11 2011-06-01 Couturier, J.,Stroher, E.,Albetel, A.N.,Roret, T.,Muthuramalingam, M.,Tarrago, L.,Seidel, T.,Tsan, P.,Jacquot, J.P.,Johnson, M.K.,Dietz, K.J.,Didierjean, C.,Rouhier, N. Arabidopsis chloroplastic glutaredoxin c5 as a model to explore molecular determinants for iron-sulfur cluster binding into glutaredoxins. J.Biol.Chem. 2011 286 27515 27527 3MZH Crystal structure of cAMP receptor protein from mycobacterium tuberculosis in complex with cAMP and its DNA binding element 2010-05-12 2011-06-08 Akhter, Y.,Pogenberg, V.,Hasnain, S.E.,Wilmanns, M. Crystal Structure of Camp Receptor Protein from Mycobacterium Tuberculosis in Complex with DNA and cAMP To be Published 0 0 0 0 3N5E 21795601 Crystal Structure of human thymidylate synthase bound to a peptide inhibitor 2010-05-25 2011-06-08 Cardinale, D.,Guaitoli, G.,Tondi, D.,Luciani, R.,Henrich, S.,Salo-Ahen, O.M.,Ferrari, S.,Marverti, G.,Guerrieri, D.,Ligabue, A.,Frassineti, C.,Pozzi, C.,Mangani, S.,Fessas, D.,Guerrini, R.,Ponterini, G.,Wade, R.C.,Costi, M.P. Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase. Proc.Natl.Acad.Sci.USA 2011 108 0 0 3QZX 21618401 3D Structure of ferric methanosarcina acetivorans protoglobin Y61A mutant with unknown ligand 2011-03-07 2011-06-08 Pesce, A.,Tilleman, L.,Dewilde, S.,Ascenzi, P.,Coletta, M.,Ciaccio, C.,Bruno, S.,Moens, L.,Bolognesi, M.,Nardini, M. Structural heterogeneity and ligand gating in ferric methanosarcina acetivorans protoglobin mutants. Iubmb Life 2011 63 287 294 3QZZ 21618401 3D Structure of Ferric Methanosarcina Acetivorans Protoglobin Y61W mutant in Aquomet form 2011-03-07 2011-06-08 Pesce, A.,Tilleman, L.,Dewilde, S.,Ascenzi, P.,Coletta, M.,Ciaccio, C.,Bruno, S.,Moens, L.,Bolognesi, M.,Nardini, M. Structural heterogeneity and ligand gating in ferric methanosarcina acetivorans protoglobin mutants. Iubmb Life 2011 63 287 294 3R0G 21618401 3D Structure of Ferric Methanosarcina Acetivorans Protoglobin I149F mutant in Aquomet form 2011-03-08 2011-06-08 Pesce, A.,Tilleman, L.,Dewilde, S.,Ascenzi, P.,Coletta, M.,Ciaccio, C.,Bruno, S.,Moens, L.,Bolognesi, M.,Nardini, M. Structural heterogeneity and ligand gating in ferric methanosarcina acetivorans protoglobin mutants. Iubmb Life 2011 63 287 294 3P6Z 21555742 Structural basis of thrombin mediated factor V activation: essential role of the hirudin-like sequence Glu666-Glu672 for processing at the heavy chain-B domain junction 2010-10-11 2011-06-15 Corral-Rodriguez, M.A.,Bock, P.E.,Hernandez-Carvajal, E.,Gutierrez-Gallego, R.,Fuentes-Prior, P. Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction. Blood 2011 117 7164 7173 3PY8 21480455 Crystal structure of a mutant of the large fragment of DNA polymerase I from thermus aquaticus in a closed ternary complex with DNA and ddCTP 2010-12-12 2011-06-15 Obeid, S.,Schnur, A.,Gloeckner, C.,Blatter, N.,Welte, W.,Diederichs, K.,Marx, A. Learning from Directed Evolution: Thermus aquaticus DNA Polymerase Mutants with Translesion Synthesis Activity. Chembiochem 2011 12 1574 1580 3QQ6 21708175 The N-terminal DNA binding domain of SinR from Bacillus subtilis 2011-02-15 2011-06-15 Colledge, V.L.,Fogg, M.J.,Levdikov, V.M.,Leech, A.,Dodson, E.J.,Wilkinson, A.J. Structure and Organisation of SinR, the Master Regulator of Biofilm Formation in Bacillus subtilis. J.Mol.Biol. 2011 411 597 613 3RFX 21676870 Crystal structure of uronate dehydrogenase from Agrobacterium tumefaciens, Y136A mutant complexed with NAD 2011-04-07 2011-06-15 Parkkinen, T.,Boer, H.,Janis, J.,Andberg, M.,Penttila, M.,Koivula, A.,Rouvinen, J. 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Biochem.J. 2011 438 291 301 3RLB 21706007 Crystal structure at 2.0 A of the S-component for thiamin from an ECF-type ABC transporter 2011-04-19 2011-06-29 Erkens, G.B.,Berntsson, R.P.,Fulyani, F.,Majsnerowska, M.,Ter Beek, J.,Poolman, B.,Slotboom, D.J. The structural basis of modularity in ECF-type ABC transporters. Nat.Struct.Mol.Biol. 2011 18 755 760 3ZRI 21733841 N-domain of ClpV from Vibrio cholerae 2011-06-16 2011-06-29 Pietrosiuk, A.,Lenherr, E.D.,Falk, S.,Bonemann, G.,Kopp, J.,Zentgraf, H.,Sinning, I.,Mogk, A. Molecular Basis for the Unique Role of the Aaa+ Chaperone Clpv in Type Vi Protein Secretion. J.Biol.Chem. 2011 286 30010 0 3ZRK 21764580 Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors 2011-06-16 2011-06-29 Gentile, G.,Bernasconi, G.,Pozzan, A.,Merlo, G.,Marzorati, P.,Bamborough, P.,Bax, B.,Bridges, A.,Brough, C.,Carter, P.,Cutler, G.,Neu, M.,Takada, M. Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors. 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J.Biol.Chem. 2011 286 38311 0 2XZF 21486746 CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THE WILD-TYPE LACTOCOCCUS LACTIS FPG (MUTM) AND AN OXIDIZED PYRIMIDINE CONTAINING DNA AT 293K 2010-11-25 2011-10-05 Le Bihan, Y.V.,Izquierdo, M.A.,Coste, F.,Aller, P.,Culard, F.,Gehrke, T.H.,Essalhi, K.,Carrel, T.,Castaing, B. 5-Hydroxy-5-Methylhydantoin DNA Lesion, a Molecular Trap for DNA Glycosylases Nucleic Acids Res. 2011 39 6277 0 2XZU 21486746 CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THE WILD-TYPE LACTOCOCCUS LACTIS FPG (MUTM) AND AN OXIDIZED PYRIMIDINE CONTAINING DNA AT 310K 2010-11-29 2011-10-05 Le Bihan, Y.V.,Izquierdo, M.A.,Coste, F.,Aller, P.,Culard, F.,Gehrke, T.H.,Essalhi, K.,Carrel, T.,Castaing, B. 5-Hydroxy-5-Methylhydantoin DNA Lesion, a Molecular Trap for DNA Glycosylases Nucleic Acids Res. 2011 39 6277 0 2Y9F 21632870 High-resolution Structural Insights on the Sugar-recognition and Fusion Tag Properties of a Versatile b-Trefoil Lectin Domain 2011-02-14 2011-10-12 Angulo, I.,Acebron, I.,De Las Rivas, B.,Munoz, R.,Rodriguez-Crespo, I.,Menendez, M.,Garcia, P.,Tateno, H.,Goldstein, I.J.,Perez-Agote, B.,Mancheno, J.M. 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Biol. 2011 414 135 144 3TM8 21990613 Bd1817, a HDG""Y""P protein from Bdellovibrio bacteriovorus 2011-08-31 2011-10-19 Lovering, A.L.,Capeness, M.J.,Lambert, C.,Hobley, L.,Sockett, R.E. The structure of an unconventional HD-GYP protein from Bdellovibrio reveals the roles of conserved residues in this class of cyclic-di-GMP phosphodiesterases. MBio 2011 2 0 0 3TMD 21990613 Bd1817, a HDG""Y""P protein from Bdellovibrio bacteriovorus 2011-08-31 2011-10-19 Lovering, A.L.,Capeness, M.J.,Lambert, C.,Hobley, L.,Sockett, R.E. The structure of an unconventional HD-GYP protein from Bdellovibrio reveals the roles of conserved residues in this class of cyclic-di-GMP phosphodiesterases. MBio 2011 2 0 0 3ZWK 21961705 The 3-dimensional structure of MpgP from Thermus thermophilus HB27, in complex with the metavanadate 2011-08-01 2011-10-19 Goncalves, S.,Esteves, A.M.,Santos, H.,Borges, N.,Matias, P.M. 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J.Mol.Biol. 2011 414 713 722 3TZB 22090421 Quinone Oxidoreductase (NQ02) bound to NSC13000 2011-09-27 2011-11-02 Nolan, K.A.,Dunstan, M.S.,Caraher, M.C.,Scott, K.A.,Leys, D.,Stratford, I.J. In silico screening reveals structurally diverse, nanomolar inhibitors of NQO2 that are functionally active in cells and can modulate NF-kappa B signaling. Mol.Cancer Ther. 2012 11 194 203 3U9H 22233320 Complex structure of human tankyrase 2 with nicotinamide 2011-10-19 2011-11-02 Narwal, M.,Venkannagari, H.,Lehtio, L. Structural basis of selective inhibition of human tankyrases. J.Med.Chem. 2012 55 1360 1367 2Y1V 22013894 Full length structure of RrgB Pilus protein from Streptococcus pneumoniae 2010-12-10 2011-11-09 El Mortaji, L.,Contreras-Martel, C.,Moschioni, M.,Ferlenghi, I.,Manzano, C.,Vernet, T.,Dessen, A.,Di Guilmi, A.M. The Full-Length Streptococcus Pneumoniae Major Pilin Rrgb Crystallizes in a Fibre-Like Structure, which Presents the D1 Isopeptide Bond and Provides Details on the Mechanism of Pilus Polymerization. Biochem.J. 2012 441 833 0 3SYK 22048315 Crystal structure of the AAA+ protein CbbX, selenomethionine structure 2011-07-18 2011-11-09 Mueller-Cajar, O.,Stotz, M.,Wendler, P.,Hartl, F.U.,Bracher, A.,Hayer-Hartl, M. Structure and function of the AAA+ protein CbbX, a red-type Rubisco activase. Nature 2011 479 194 199 3QQ5 22057316 Crystal structure of the [FeFe]-hydrogenase maturation protein HydF 2011-02-15 2011-11-16 Cendron, L.,Berto, P.,D'Adamo, S.,Vallese, F.,Govoni, C.,Posewitz, M.C.,Giacometti, G.M.,Costantini, P.,Zanotti, G. Crystal Structure of HydF Scaffold Protein Provides Insights into [FeFe]-Hydrogenase Maturation. J.Biol.Chem. 2011 286 43944 43950 3U3M 22069470 Crystal structure of Human SULT1A1 bound to PAP and 3-Cyano-7-hydroxycoumarin 2011-10-06 2011-11-16 Berger, I.,Guttman, C.,Amar, D.,Zarivach, R.,Aharoni, A. The molecular basis for the broad substrate specificity of human sulfotransferase 1A1. Plos One 2011 6 0 0 3PO1 22726924 Thrombin in complex with Benzothiazole Guanidine 2010-11-21 2011-11-23 Karle, M.,Knecht, W.,Xue, Y. Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV. Bioorg.Med.Chem.Lett. 2012 22 4839 4843 3PO9 Crystal structure of PPARgamma ligand binding domain in complex with tripropyltin 2010-11-22 2011-11-23 le Maire, A.,Bourguet, W. Crystal structure of PPARgamma ligand binding domain in complex with tripropyltin To be Published 0 0 0 0 3TEG 22035791 Bacterial and Eukaryotic Phenylalanyl-tRNA Synthetases Catalyze Misaminoacylation of tRNAPhe with 3,4-Dihydroxy-L-Phenylalanine (L-Dopa) 2011-08-14 2011-11-23 Moor, N.,Klipcan, L.,Safro, M.G. Bacterial and Eukaryotic Phenylalanyl-tRNA Synthetases Catalyze Misaminoacylation of tRNA(Phe) with 3,4-Dihydroxy-L-Phenylalanine. Chem.Biol. 2011 18 1221 1229 3TEH 22035791 Crystal structure of Thermus thermophilus Phenylalanyl-tRNA synthetase complexed with L-dopa 2011-08-14 2011-11-23 Moor, N.,Klipcan, L.,Safro, M.G. Bacterial and Eukaryotic Phenylalanyl-tRNA Synthetases Catalyze Misaminoacylation of tRNA(Phe) with 3,4-Dihydroxy-L-Phenylalanine. Chem.Biol. 2011 18 1221 1229 3RH0 22032722 Corynebacterium glutamicum mycothiol/mycoredoxin1-dependent arsenate reductase Cg_ArsC2 2011-04-11 2011-11-30 Villadangos, A.F.,Van Belle, K.,Wahni, K.,Dufe, T.V.,Freitas, S.,Nur, H.,De Galan, S.,Gil, J.A.,Collet, J.F.,Mateos, L.M.,Messens, J. Corynebacterium glutamicum survives arsenic stress with arsenate reductases coupled to two distinct redox mechanisms Mol.Microbiol. 2011 82 998 1014 3S0G 22075131 Apis mellifera OBP 14 double mutant Gln44Cys, His97Cys 2011-05-13 2011-11-30 Spinelli, S.,Lagarde, A.,Iovinella, I.,Legrand, P.,Tegoni, M.,Pelosi, P.,Cambillau, C. Crystal structure of Apis mellifera OBP14, a C-minus odorant-binding protein, and its complexes with odorant molecules. Insect Biochem.Mol.Biol. 2012 42 41 50 3P0K 21752922 Structure of Baculovirus Sulfhydryl Oxidase Ac92 2010-09-29 2011-12-07 Hakim, M.,Mandelbaum, A.,Fass, D. Structure of a baculovirus sulfhydryl oxidase, a highly divergent member of the erv flavoenzyme family. J.Virol. 2011 85 9406 9413 4A06 22118680 Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 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 2Y5T 22127694 Crystal structure of the pathogenic autoantibody CIIC1 in complex with the triple-helical C1 peptide 2011-01-17 2011-12-14 Dobritzsch, D.,Lindh, I.,Uysal, H.,Nandakumar, K.S.,Burkhardt, H.,Schneider, G.,Holmdahl, R. Crystal Structure of an Arthritogenic Anticollagen Immune Complex. Arthritis Rheum. 2011 63 3740 0 3NE4 22139150 1.8 Angstrom structure of intact native wild-type alpha-1-antitrypsin 2010-06-08 2011-12-14 Patschull, A.O.,Segu, L.,Nyon, M.P.,Lomas, D.A.,Nobeli, I.,Barrett, T.E.,Gooptu, B. Therapeutic target-site variability in [alpha]1-antitrypsin characterized at high resolution Acta Crystallogr.,Sect.F 2011 67 1492 1497 3PY7 23393263 Crystal structure of full-length Bovine Papillomavirus oncoprotein E6 in complex with LD1 motif of paxillin at 2.3A resolution 2010-12-12 2011-12-14 Zanier, K.,Charbonnier, S.,Sidi, A.O.,McEwen, A.G.,Ferrario, M.G.,Poussin-Courmontagne, P.,Cura, V.,Brimer, N.,Babah, K.O.,Ansari, T.,Muller, I.,Stote, R.H.,Cavarelli, J.,Vande Pol, S.,Trave, G. Structural basis for hijacking of cellular LxxLL motifs by papillomavirus E6 oncoproteins. Science 2013 339 694 698 3TXM 22187461 Crystal structure of Rpn6 from Drosophila melanogaster, Gd(3+) complex 2011-09-23 2011-12-14 Pathare, G.R.,Nagy, I.,Bohn, S.,Unverdorben, P.,Hubert, A.,Korner, R.,Nickell, S.,Lasker, K.,Sali, A.,Tamura, T.,Nishioka, T.,Forster, F.,Baumeister, W.,Bracher, A. The proteasomal subunit Rpn6 is a molecular clamp holding the core and regulatory subcomplexes together. Proc.Natl.Acad.Sci.USA 2012 109 149 154 3UOR 24817711 The structure of the sugar-binding protein MalE from the phytopathogen Xanthomonas citri 2011-11-17 2011-12-14 Medrano, F.J.,de Souza, C.S.,Romero, A.,Balan, A. Structure determination of a sugar-binding protein from the phytopathogenic bacterium Xanthomonas citri. Acta Crystallogr F Struct Biol 2014 70 564 571 3UOR 24817711 The structure of the sugar-binding protein MalE from the phytopathogen Xanthomonas citri 2011-11-17 2011-12-14 Medrano, F.J.,de Souza, C.S.,Romero, A.,Balan, A. Structure determination of a sugar-binding protein from the phytopathogenic bacterium Xanthomonas citri. Acta Crystallogr F Struct Biol 2014 70 564 571 3UTK Structure of the pilotin of the type II secretion system 2011-11-25 2011-12-14 Gu, S.,Rehman, S.,Wang, X.,Shevchik, V.E.,Pickersgill, R.W. Structure of the pilotin of the type II secretion system TO BE PUBLISHED 0 0 0 0 3ZVK 22140099 Crystal structure of VapBC2 from Rickettsia felis bound to a DNA fragment from their promoter 2011-07-25 2011-12-14 Mate, M.J.,Vincentelli, R.,Foos, N.,Raoult, D.,Cambillau, C.,Ortiz-Lombardia, M. Crystal Structure of the DNA-Bound Vapbc2 Antitoxin/Toxin Pair from Rickettsia Felis. Nucleic Acids Res. 2012 40 3245 0 2Y25 22347812 Crystal structure of the myomesin domains My11-My13 2010-12-13 2011-12-21 Pinotsis, N.,Chatziefthimiou, S.D.,Berkemeier, F.,Beuron, F.,Mavridis, I.M.,Konarev, P.V.,Svergun, D.I.,Morris, E.,Rief, M.,Wilmanns, M. Superhelical Architecture of the Myosin Filament-Linking Protein Myomesin with Unusual Elastic Properties. Plos Biol. 2012 10 1261 0 3Q04 Crystal structure of the apo-form of human CK2 alpha at pH 8.5 2010-12-15 2011-12-21 Papinutto, E.,Ranchio, A.,Lolli, G.,Pinna, L.A.,Battistutta, R. Structural and functional analysis of the flexible regions of the catalytic alpha-subunit of protein kinase CK2 to be published 0 0 0 0 3Q07 CTX-M-9 S70G in complex with piperacillin 2010-12-15 2011-12-21 Leyssne, D.,Delmas, J.,Coignoux, A.,Robin, F.,Bonnet, R. CTX-M-9 S70G mutant in complex with piperacillin To be Published 0 0 0 0 3Q0W 22156370 ETHR From mycobacterium tuberculosis in complex with compound BDM33066 2010-12-16 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. 2012 40 3018 3030 3Q1F CTX-M-9 S70G in complex with hydrolyzed piperacillin 2010-12-17 2011-12-21 Leyssne, D.,Delmas, J.,Coignoux, A.,Robin, F.,Bonnet, R. CTX-M-9 S70G mutant in complex with hydrolyzed piperacillin To be Published 0 0 0 0 3RFE 21908432 Crystal structure of glycoprotein GPIb ectodomain 2011-04-06 2011-12-21 McEwan, P.A.,Yang, W.,Carr, K.H.,Mo, X.,Zheng, X.,Li, R.,Emsley, J. Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIbbeta and a GPIbbeta/GPIX chimer Blood 2011 118 5292 5301 2Y2W Elucidation of the substrate specificity and protein structure of AbfB, a family 51 alpha-L-arabinofuranosidase from Bifidobacterium longum. 2010-12-16 2011-12-28 Lagaert, S.,Schoepe, J.,Delcour, J.A.,Lavigne, R.,Strelkov, S.V.,Courtin, C.M.,Mikkelsen, N.E.,Sandgren, M.,Volckaert, G. Elucidation of the Substrate Specificity and Protein Structure of Abfb, a Family 51 Alpha-L- Arabinofuranosidase from Bifidobacterium Longum. To be Published 0 0 0 0 2Y3N Type II cohesin-dockerin domain from Bacteroides cellolosolvens 2010-12-22 2012-01-11 Viegas, A.,Carvalho, A.L.,Prates, J.A.M.,Romao, M.J.,Fontes, C.M.G.A. Type II Cohesin-Dockerin Domain from Bacteroides Cellolosolvens To be Published 0 0 0 0 4A9H 22136404 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one 2011-11-26 2012-01-11 Chung, C.W.,Dean, T.W.,Woolven, J.M.,Bamborough, P. Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery. J.Med.Chem. 2012 55 576 0 4A9I 22136404 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one 2011-11-26 2012-01-11 Chung, C.W.,Dean, A.W.,Woolven, J.M.,Bamborough, P. Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery. J.Med.Chem. 2012 55 576 0 2Y4P Dimeric structure of DAPK-1 catalytic domain 2011-01-07 2012-01-18 De Diego, I.,Kuper, J.,Lehmann, F.,Wilmanns, M. A Journey Through the Dap Kinase Architecture To be Published 0 0 0 0 4A03 22281742 Crystal Structure of Mycobacterium tuberculosis DXR in complex with the antibiotic FR900098 and cofactor NADPH 2011-09-07 2012-01-18 Bjorkelid, C.,Bergfors, T.,Unge, T.,Mowbray, S.L.,Jones, T.A. Structural Studies on Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic Fr-900098. Acta Crystallogr.,Sect.D 2012 68 134 0 3UA9 22233320 Crystal structure of human tankyrase 2 in complex with a selective inhibitor 2011-10-21 2012-01-25 Narwal, M.,Venkannagari, H.,Lehtio, L. Structural basis of selective inhibition of human tankyrases. J.Med.Chem. 2012 55 1360 1367 4A67 22281748 Mutations in the neighbourhood of CotA-laccase trinuclear site: D116E mutant 2011-10-31 2012-01-25 Silva, C.S.,Damas, J.M.,Chen, Z.,Brissos, V.,Martins, L.O.,Soares, C.M.,Lindley, P.F.,Bento, I. The Role of Asp116 in the Reductive Cleavage of Dioxygen to Water in Cota Laccase: Assistance During the Proton Transfer Mechanism Acta Crystallogr.,Sect.D 2012 68 186 0 4ADS 22244765 Crystal structure of plasmodial PLP synthase complex 2012-01-03 2012-01-25 Guedez, G.,Hipp, K.,Windeisen, V.,Derrer, B.,Gengenbacher, M.,Boettcher, B.,Sinning, I.,Kappes, B.,Tews, I. Assembly of the Eukaryotic Plp-Synthase Complex from Plasmodium and Activation of the Pdx1 Enzyme. Structure 2012 20 172 0 3RWV 22078563 Crystal Structure of apo-form of Human Glycolipid Transfer Protein at 1.5 A resolution 2011-05-09 2012-02-08 Samygina, V.R.,Popov, A.N.,Cabo-Bilbao, A.,Ochoa-Lizarralde, B.,Goni-de-Cerio, F.,Zhai, X.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein. Structure 2011 19 1644 1654 3RZN 22078563 Crystal Structure of Human Glycolipid Transfer Protein complexed with 3-O-sulfo-galactosylceramide containing nervonoyl acyl chain (24:1) 2011-05-12 2012-02-08 Samygina, V.R.,Popov, A.N.,Cabo-Bilbao, A.,Ochoa-Lizarralde, B.,Goni-de-Cerio, F.,Zhai, X.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein. Structure 2011 19 1644 1654 3S0I 22078563 Crystal Structure of D48V mutant of Human Glycolipid Transfer Protein complexed with 3-O-sulfo galactosylceramide containing nervonoyl acyl chain 2011-05-13 2012-02-08 Samygina, V.R.,Popov, A.N.,Cabo-Bilbao, A.,Ochoa-Lizarralde, B.,Goni-de-Cerio, F.,Zhai, X.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein. Structure 2011 19 1644 1654 3S0K 22078563 Crystal Structure of Human Glycolipid Transfer Protein complexed with glucosylceramide containing oleoyl acyl chain (18:1) 2011-05-13 2012-02-08 Samygina, V.R.,Popov, A.N.,Cabo-Bilbao, A.,Ochoa-Lizarralde, B.,Goni-de-Cerio, F.,Zhai, X.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein. Structure 2011 19 1644 1654 4A9N 22136469 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide 2011-11-26 2012-02-08 Bamborough, P.,Diallo, H.,Goodacre, J.D.,Gordon, L.,Lewis, A.,Seal, J.T.,Wilson, D.M.,Woodrow, M.D.,Chung, C.W. Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem. 2012 55 587 0 4DGA 22407016 TRIMCyp cyclophilin domain from Macaca mulatta: HIV-1 CA(O-loop) complex 2012-01-25 2012-02-08 Caines, M.E.,Bichel, K.,Price, A.J.,McEwan, W.A.,Towers, G.J.,Willett, B.J.,Freund, S.M.,James, L.C. Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol. 2012 19 411 416 4DGC 22407016 TRIMCyp cyclophilin domain from Macaca mulatta: cyclosporin A complex 2012-01-25 2012-02-08 Caines, M.E.,Bichel, K.,Price, A.J.,McEwan, W.A.,Towers, G.J.,Willett, B.J.,Freund, S.M.,James, L.C. Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol. 2012 19 411 416 2YAD 22308375 BRICHOS domain of Surfactant protein C precursor protein 2011-02-18 2012-02-15 Willander, H.,Askarieh, G.,Landreh, M.,Westermark, P.,Nordling, K.,Keranen, H.,Hermansson, E.,Hamvas, A.,Nogee, L.M.,Bergman, T.,Saenz, A.,Casals, C.,Aqvist, J.,Jornvall, H.,Berglund, H.,Presto, J.,Knight, S.D.,Johansson, J. High Resolution Structure of a Bricos Domain and its Implications for Anti-Amyloid Chaperone Activity on Lung Surgactant Protein C. Proc.Natl.Acad.Sci.USA 2012 109 2325 0 3QZY 21752922 Structure of Baculovirus Sulfhydryl Oxidase Ac92 2011-03-07 2012-02-15 Hakim, M.,Mandelbaum, A.,Fass, D. Structure of a baculovirus sulfhydryl oxidase, a highly divergent member of the erv flavoenzyme family. J.Virol. 2011 85 9406 9413 4AAW 22297115 S.pneumoniae GlmU in complex with an antibacterial inhibitor 2011-12-05 2012-02-15 Green, O.M.,McKenzie, A.R.,Shapiro, A.B.,Otterbein, L.,Ni, H.,Patten, A.,Stokes, S.,Albert, R.,Kawatkar, S.,Breed, J. Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett. 2012 22 1510 0 3V39 22346754 Bd3459, A Predatory Peptidoglycan Endopeptidase from Bdellovibrio bacteriovorus 2011-12-13 2012-02-22 Lerner, T.R.,Lovering, A.L.,Bui, N.K.,Uchida, K.,Aizawa, S.,Vollmer, W.,Sockett, R.E. Specialized peptidoglycan hydrolases sculpt the intra-bacterial niche of predatory Bdellovibrio and increase population fitness. Plos Pathog. 2012 8 0 0 3V4W 22266370 Structure of E347K mutant of Lamin 2011-12-15 2012-02-22 Bollati, M.,Barbiroli, A.,Favalli, V.,Arbustini, E.,Charron, P.,Bolognesi, M. Structures of the lamin A/C R335W and E347K mutants: Implications for dilated cardiolaminopathies. Biochem.Biophys.Res.Commun. 2012 418 217 221 3V5B 22266370 Structure of Coil 2b of human lamin 2011-12-16 2012-02-22 Bollati, M.,Barbiroli, A.,Favalli, V.,Arbustini, E.,Charron, P.,Bolognesi, M. Structures of the lamin A/C R335W and E347K mutants: Implications for dilated cardiolaminopathies. Biochem.Biophys.Res.Commun. 2012 418 217 221 4A8J 22343726 Crystal Structure of the Elongator subcomplex Elp456 2011-11-21 2012-02-22 Glatt, S.,Letoquart, J.,Faux, C.,Taylor, N.M.I.,Seraphin, B.,Muller, C.W. The Elongator Subcomplex Elp456 is a Hexameric Reca-Like ATPase. Nat.Struct.Mol.Biol. 2012 19 314 0 4AFL 22334692 The crystal structure of the ING4 dimerization domain reveals the functional organization of the ING family of chromatin binding proteins. 2012-01-19 2012-02-22 Culurgioni, S.,Munoz, I.G.,Moreno, A.,Palacios, A.,Villate, M.,Palmero, I.,Montoya, G.,Blanco, F.J. Crystal Structure of Inhibitor of Growth 4 (Ing4) Dimerization Domain Reveals Functional Organization of Ing Family of Chromatin-Binding Proteins. J.Biol.Chem. 2012 287 10876 0 2Y9P Pex4p-Pex22p mutant II structure 2011-02-16 2012-02-29 Williams, C.,van den Berg, M.,Panjikar, S.,Distel, B.,Wilmanns, M. Pex4P-Pex22P Structure To be Published 0 0 0 0 3V4Q 22266370 Structure of R335W mutant of human Lamin 2011-12-15 2012-02-29 Bollati, M.,Barbiroli, A.,Favalli, V.,Arbustini, E.,Charron, P.,Bolognesi, M. Structures of the lamin A/C R335W and E347K mutants: Implications for dilated cardiolaminopathies. Biochem.Biophys.Res.Commun. 2012 418 217 221 4AFJ 22310227 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors 2012-01-19 2012-02-29 Gentile, G.,Merlo, G.,Pozzan, A.,Bernasconi, G.,Bax, B.,Bamborough, P.,Bridges, A.,Carter, P.,Neu, M.,Yao, G.,Brough, C.,Cutler, G.,Coffin, A.,Belyanskaya, S. 5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors. Bioorg.Med.Chem.Lett. 2012 22 1989 0 4ADO 22645663 Fusidic acid resistance protein FusB 2011-12-31 2012-03-07 Guo, X.,Peisker, K.,Backbro, K.,Chen, Y.,Kiran, R.K.,Mandava, C.S.,Sanyal, S.,Selmer, M. Structure and Function of Fusb: An Elongation Factor G-Binding Fusidic Acid Resistance Protein Active in Ribosomal Translocation and Recycling Open Biol. 2012 2 20016 0 4AEH 22371498 Crystal structure of the anti-AaHI Fab9C2 antibody 2012-01-10 2012-03-07 Fabrichny, I.P.,Mondielli, G.,Conrod, S.,Martin-Eauclaire, M.F.,Bourne, Y.,Marchot, P. Structural Insights Into Antibody Sequestering and Neutralizing of Na+-Channel & [Alpha]-Type Modulator from Old-World Scorpion Venom J.Biol.Chem. 2012 287 14136 0 4DY6 17686780 Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 2'-phosphate bis(adenosine)-5'-diphosphate 2012-02-28 2012-03-07 Poncet-Montange, G.,Assairi, L.,Arold, S.,Pochet, S.,Labesse, G. NAD kinases use substrate-assisted catalysis for specific recognition of NAD. J.Biol.Chem. 2007 282 33925 33934 4ADY 22405010 Crystal structure of 26S proteasome subunit Rpn2 2012-01-04 2012-03-14 He, J.,Kulkarni, K.,Da Fonseca, P.C.A.,Krutauz, D.,Glickman, M.H.,Barford, D.,Morris, E.P. The Structure of the 26S Proteasome Subunit Rpn2 Reveals its Pc Repeat Domain as a Closed Toroid of Two Concentric Alpha-Helical Rings Structure 2012 20 513 0 2YDZ 22434194 X-ray structure of the cyan fluorescent protein SCFP3A (K206A mutant) 2011-03-25 2012-03-21 Goedhart, J.,von Stetten, D.,Noirclerc-Savoye, M.,Lelimousin, M.,Joosen, L.,Hink, M.A.,van Weeren, L.,Gadella, T.W.J.,Royant, A. Structure-Guided Evolution of Cyan Fluorescent Proteins Towards a Quantum Yield of 93% Nat.Commun 2012 3 751 0 3TTS 22385475 Crystal structure of beta-galactosidase from Bacillus circulans sp. alkalophilus 2011-09-15 2012-03-21 Maksimainen, M.,Paavilainen, S.,Hakulinen, N.,Rouvinen, J. Structural analysis, enzymatic characterization, and catalytic mechanisms of beta-galactosidase from Bacillus circulans sp. alkalophilus. Febs J. 2012 279 1788 1798 3U4Q 22307084 Structure of AddAB-DNA complex at 2.8 angstroms 2011-10-10 2012-03-21 Saikrishnan, K.,Yeeles, J.T.,Gilhooly, N.S.,Krajewski, W.W.,Dillingham, M.S.,Wigley, D.B. Insights into Chi recognition from the structure of an AddAB-type helicase-nuclease complex. Embo J. 2012 31 1568 1578 4AL4 22417091 rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid 2012-03-01 2012-03-21 Ward, R.,Brassington, C.,Breeze, A.L.,Caputo, A.,Critchlow, S.,Davies, G.,Goodwin, L.,Hassall, G.,Greenwood, R.,Holdgate, G.,Mrosek, M.,Norman, R.A.,Pearson, S.,Tart, J.,Tucker, J.A.,Vogtherr, M.,Whittaker, D.,Wingfield, J.,Winter, J.,Hudson, K. The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem. 2012 55 3285 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 3TTM 22300763 Crystal structure of SpuD in complex with putrescine 2011-09-15 2012-03-28 Wu, D.H.,Lim, S.C.,Dong, Y.H.,Wu, J.E.,Tao, F.,Zhou, L.,Zhang, L.H.,Song, H.W. Structural Basis of Substrate Binding Specificity Revealed by the Crystal Structures of Polyamine Receptors SpuD and SpuE from Pseudomonas aeruginosa J.Mol.Biol. 2012 416 697 712 3UQY 22431599 H2-reduced structure of E. coli hydrogenase-1 2011-11-21 2012-03-28 Volbeda, A.,Amara, P.,Darnault, C.,Mouesca, J.M.,Parkin, A.,Roessler, M.M.,Armstrong, F.A.,Fontecilla-Camps, J.C. X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli. Proc.Natl.Acad.Sci.USA 2012 109 5305 5310 3USE 22431599 Crystal Structure of E. coli hydrogenase-1 in its as-isolated form 2011-11-23 2012-03-28 Volbeda, A.,Amara, P.,Darnault, C.,Mouesca, J.M.,Parkin, A.,Roessler, M.M.,Armstrong, F.A.,Fontecilla-Camps, J.C. X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli. Proc.Natl.Acad.Sci.USA 2012 109 5305 5310 4A1S 22171003 Crystallographic structure of the Pins:Insc complex 2011-09-19 2012-03-28 Culurgioni, S.,Alfieri, A.,Pendolino, V.,Laddomada, F.,Mapelli, M. Inscuteable and Numa Proteins Bind Competitively to Leu-Gly- Asn Repeat-Enriched Protein (Lgn) During Asymmetric Cell Divisions. Proc.Natl.Acad.Sci.USA 2011 108 20998 0 3ZXV 22369127 Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridin-2-amine) and L- methionine-S-sulfoximine phosphate 2011-08-16 2012-04-04 Gising, J.,Nilsson, M.T.,Odell, L.R.,Yahiaoui, S.,Lindh, M.,Iyer, H.,Sinha, A.M.,Srinivasa, B.R.,Larhed, M.,Mowbray, S.L.,Karlen, A. Trisubstituted Imidazoles as Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors. J.Med.Chem. 2012 55 2894 0 3SZJ 22493427 Structure of the shwanavidin-biotin complex 2011-07-19 2012-04-11 Meir, A.,Bayer, E.A.,Livnah, O. Structural Adaptation of a Thermostable Biotin-binding Protein in a Psychrophilic Environment. J.Biol.Chem. 2012 287 17951 17962 4ALH 22136469 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole 2012-03-03 2012-04-11 Bamborough, P.,Diallo, H.,Goodacre, J.D.,Gordon, L.,Lewis, A.,Seal, J.T.,Wilson, D.M.,Woodrow, M.D.,Chung, C.W. Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem. 2012 55 587 0 2YLK 22751667 Carbohydrate-binding module CBM3b from the cellulosomal cellobiohydrolase 9A from Clostridium thermocellum 2011-06-02 2012-04-25 Yaniv, O.,Petkun, S.,Shimon, L.J.W.,Bayer, E.A.,Lamed, R.,Frolow, F. A Single Mutation Reforms the Binding Activity of an Adhesion-Deficient Family 3 Carbohydrate-Binding Module Acta Crystallogr.,Sect.D 2012 68 819 0 3SZI 22493427 Structure of apo shwanavidin (P21 form) 2011-07-19 2012-04-25 Meir, A.,Bayer, E.A.,Livnah, O. Structural Adaptation of a Thermostable Biotin-binding Protein in a Psychrophilic Environment. J.Biol.Chem. 2012 287 17951 17962 4A2B 22473211 Thermotoga maritima FtsA with ATP gamma S 2011-09-23 2012-04-25 Szwedziak, P.,Wang, Q.,Freund, S.M.V.,Lowe, J. Ftsa Forms Actin-Like Protofilaments Embo J. 2012 31 2249 0 4AQC 22594690 Triazolopyridine-based Inhibitor of Janus Kinase 2 2012-04-16 2012-04-25 Dugan, B.J.,Gingrich, D.E.,Mesaros, E.F.,Milkiewicz, K.L.,Curry, M.A.,Zulli, A.L.,Dobrzanski, P.,Serdikoff, C.,Jan, M.,Angeles, T.S.,Albom, M.S.,Mason, J.L.,Aimone, L.D.,Meyer, S.L.,Huang, Z.,Wells-Knecht, K.J.,Ator, M.A.,Ruggeri, B.A.,Dorsey, B.D. A Selective, Orally Bioavailable 1,2,4-Triazolo[1,5-A]Pyridine-Based Inhibitor of Janus Kinase 2 for Use in Anticancer Therapy: Discovery of Cep-33779. J.Med.Chem. 2012 55 5243 0 4DJZ 22511776 Catalytic fragment of masp-1 in complex with its specific inhibitor developed by directed evolution on sgci scaffold 2012-02-03 2012-04-25 Heja, D.,Harmat, V.,Fodor, K.,Wilmanns, M.,Dobo, J.,Kekesi, K.A.,Zavodszky, P.,Gal, P.,Pal, G. 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Angew.Chem.Int.Ed.Engl. 2012 51 5439 5442 4DCY 22526565 X-ray structure of NikA in complex with Fe(1S,2S)-N,N-kappa-Bis(2-pyridylmethyl)-N-carboxymethyl-N-kappa-methyl-1,2-cyclohexanediamine 2012-01-18 2012-05-09 Cherrier, M.V.,Girgenti, E.,Amara, P.,Iannello, M.,Marchi-Delapierre, C.,Fontecilla-Camps, J.C.,Menage, S.,Cavazza, C. The structure of the periplasmic nickel-binding protein NikA provides insights for artificial metalloenzyme design. J.Biol.Inorg.Chem. 2012 17 817 829 3T8J 22551416 Structural analysis of thermostable S. solfataricus pyrimidine-specific nucleoside hydrolase 2011-08-01 2012-05-16 Minici, C.,Cacciapuoti, G.,De Leo, E.,Porcelli, M.,Degano, M. New Determinants in the Catalytic Mechanism of Nucleoside Hydrolases from the Structures of Two Isozymes from Sulfolobus solfataricus. Biochemistry 2012 51 4590 4599 4DRK 22455444 EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid 2012-02-17 2012-05-16 Gopalakrishnan, R.,Kozany, C.,Gaali, S.,Kress, C.,Hoogeland, B.,Bracher, A.,Hausch, F. Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem. 2012 55 4114 4122 4DRN 22455444 EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid 2012-02-17 2012-05-16 Gopalakrishnan, R.,Kozany, C.,Gaali, S.,Kress, C.,Hoogeland, B.,Bracher, A.,Hausch, F. Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem. 2012 55 4114 4122 4DRP 22455444 Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization 2012-02-17 2012-05-16 Gopalakrishnan, R.,Kozany, C.,Gaali, S.,Kress, C.,Hoogeland, B.,Bracher, A.,Hausch, F. Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem. 2012 55 4114 4122 4E2T 22560994 Crystal Structures of RadA intein from Pyrococcus horikoshii 2012-03-09 2012-05-16 Oeemig, J.S.,Zhou, D.,Kajander, T.,Wlodawer, A.,Iwai, H. NMR and Crystal Structures of the Pyrococcus horikoshii RadA Intein Guide a Strategy for Engineering a Highly Efficient and Promiscuous Intein. J.Mol.Biol. 2012 421 85 99 4EV1 Anabaena Tic22 (protein transport) 2012-04-25 2012-05-16 Tripp, J.,Hahn, A.,Koenig, P.,Flinner, N.,Bublak, D.,Ertel, F.,Mirus, O.,Sinning, I.,Tews, I.,Schleiff, E. Functional conservation of Tic22 in cyanobacterial outer membrane protein assembly and chloroplast translocation. TO BE PUBLISHED 0 0 0 0 4EV1 Anabaena Tic22 (protein transport) 2012-04-25 2012-05-16 Tripp, J.,Hahn, A.,Koenig, P.,Flinner, N.,Bublak, D.,Ertel, F.,Mirus, O.,Sinning, I.,Tews, I.,Schleiff, E. Functional conservation of Tic22 in cyanobacterial outer membrane protein assembly and chloroplast translocation. TO BE PUBLISHED 0 0 0 0 4EV1 Anabaena Tic22 (protein transport) 2012-04-25 2012-05-16 Tripp, J.,Hahn, A.,Koenig, P.,Flinner, N.,Bublak, D.,Ertel, F.,Mirus, O.,Sinning, I.,Tews, I.,Schleiff, E. Functional conservation of Tic22 in cyanobacterial outer membrane protein assembly and chloroplast translocation. TO BE PUBLISHED 0 0 0 0 4EV1 Anabaena Tic22 (protein transport) 2012-04-25 2012-05-16 Tripp, J.,Hahn, A.,Koenig, P.,Flinner, N.,Bublak, D.,Ertel, F.,Mirus, O.,Sinning, I.,Tews, I.,Schleiff, E. Functional conservation of Tic22 in cyanobacterial outer membrane protein assembly and chloroplast translocation. TO BE PUBLISHED 0 0 0 0 3S5H Crystal structures of falcilysin, a M16 metalloprotease from the malaria parasite Plasmodium falciparum 2011-05-23 2012-05-23 Morgunova, E.,Ponpuak, M.,Istvan, E.,Popov, A.,Goldberg, D.,Eneqvist, T. Crystal structures of falcilysin, a M16 metalloprotease from the malaria parasite Plasmodium falciparum To be Published 0 0 0 0 3S5M Crystal structures of falcilysin, a M16 metalloprotease from the malaria parasite Plasmodium falciparum 2011-05-23 2012-05-23 Morgunova, E.,Ponpuak, M.,Istvan, E.,Popov, A.,Goldberg, D.,Eneqvist, T. 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J.Biol.Chem. 2012 287 32254 32262 4ATE 22778272 High resolution crystal structure of beta-porphyranase A from Zobellia galactanivorans 2012-05-06 2012-07-25 Hehemann, J.H.,Correc, G.,Thomas, F.,Bernard, T.,Barbeyron, T.,Jam, M.,Helbert, W.,Michel, G.,Czjzek, M. Biochemical and Structural Characterization of the Complex Agarolytic Enzyme System from the Marine Bacterium Zobellia Galactanivorans. J.Biol.Chem. 2012 287 30571 0 4AZZ 23213210 Carbohydrate binding module CBM66 from Bacillus subtilis 2012-06-27 2012-07-25 Cuskin, F.,Flint, J.E.,Gloster, T.M.,Morland, C.,Basle, A.,Henrissat, B.,Coutinho, P.M.,Strazzulli, A.,Solovyova, A.S.,Davies, G.J.,Gilbert, H.J. How Nature Can Exploit Nonspecific Catalytic and Carbohydrate Binding Modules to Create Enzymatic Specificity. 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Plos Pathog. 2012 8 2831 0 3T60 22049550 5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase 2011-07-28 2012-08-29 Hampton, S.E.,Baragana, B.,Schipani, A.,Bosch-Navarrete, C.,Musso-Buendia, J.A.,Recio, E.,Kaiser, M.,Whittingham, J.L.,Roberts, S.M.,Shevtsov, M.,Brannigan, J.A.,Kahnberg, P.,Brun, R.,Wilson, K.S.,Gonzalez-Pacanowska, D.,Johansson, N.G.,Gilbert, I.H. Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase. Chemmedchem 2011 6 1816 1831 3T64 22049550 5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase 2011-07-28 2012-08-29 Hampton, S.E.,Baragana, B.,Schipani, A.,Bosch-Navarrete, C.,Musso-Buendia, J.A.,Recio, E.,Kaiser, M.,Whittingham, J.L.,Roberts, S.M.,Shevtsov, M.,Brannigan, J.A.,Kahnberg, P.,Brun, R.,Wilson, K.S.,Gonzalez-Pacanowska, D.,Johansson, N.G.,Gilbert, I.H. 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The Crystal Structure of the Core Domain of a Cellulose Induced Protein (Cip1) from Hypocrea Jecorina, at 1.5 A Resolution. Plos One 2013 8 70562 0 4FHH 22921063 Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition 2012-06-06 2012-09-19 Fischer, J.,Wang, T.T.,Kaldre, D.,Rochel, N.,Moras, D.,White, J.H.,Gleason, J.L. Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition. Chem.Biol. 2012 19 963 971 4GWM 22988105 Crystal structure of human promeprin beta 2012-09-03 2012-09-19 Arolas, J.L.,Broder, C.,Jefferson, T.,Guevara, T.,Sterchi, E.E.,Bode, W.,Stocker, W.,Becker-Pauly, C.,Gomis-Ruth, F.X. 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Mutations in myosin VI that cause a loss of coordination between heads provide insights into the structural changes underlying force generation and the importance of gating To be Published 0 0 0 0 4I1S 23328395 Melanoma differentiation associated protein-5 Helicase domain complex with inhibitor Non-structural protein V 2012-11-21 2013-01-30 Motz, C.,Schuhmann, K.M.,Kirchhofer, A.,Moldt, M.,Witte, G.,Conzelmann, K.K.,Hopfner, K.P. Paramyxovirus V proteins disrupt the fold of the RNA sensor MDA5 to inhibit antiviral signaling. Science 2013 339 690 693 4IPA 23305080 Structure of a thermophilic Arx1 2013-01-09 2013-01-30 van Noort, V.,Bradatsch, B.,Arumugam, M.,Amlacher, S.,Bange, G.,Creevey, C.,Falk, S.,Mende, D.R.,Sinning, I.,Hurt, E.,Bork, P. Consistent mutational paths predict eukaryotic thermostability. BMC Evol Biol 2013 13 7 7 4AUA 24900493 Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) 2012-05-15 2013-02-06 Cho, Y.S.,Angove, H.,Brain, C.,Chen, C.H.,Cheng, H.,Cheng, R.,Chopra, R.,Chung, K.,Congreve, M.,Dagostin, C.,Davis, D.J.,Feltell, R.,Giraldes, J.,Hiscock, S.D.,Kim, S.,Kovats, S.,Lagu, B.,Lewry, K.,Loo, A.,Lu, Y.,Luzzio, M.,Maniara, W.,McMenamin, R.,Mortenson, P.N.,Benning, R.,O'Reilly, M.,Rees, D.C.,Shen, J.,Smith, T.,Wang, Y.,Williams, G.,Woolford, A.J.,Wrona, W.,Xu, M.,Yang, F.,Howard, S. Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett 2012 3 445 449 4B9A 23295481 Structure of a putative epoxide hydrolase from Pseudomonas aeruginosa. 2012-09-03 2013-02-06 Moynie, L.,Schnell, R.,Mcmahon, S.A.,Sandalova, T.,Boulkerou, W.A.,Schmidberger, J.W.,Alphey, M.,Cukier, C.,Duthie, F.,Kopec, J.,Liu, H.,Jacewicz, A.,Hunter, W.N.,Naismith, J.H.,Schneider, G. The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery. Acta Crystallogr.,Sect.F 2013 69 25 0 4GQL 23343195 Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470.1 2012-08-23 2013-02-06 Czarny, B.,Stura, E.A.,Devel, L.,Vera, L.,Cassar-Lajeunesse, E.,Beau, F.,Calderone, V.,Fragai, M.,Luchinat, C.,Dive, V. Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies. J.Med.Chem. 2013 56 1149 1159 4IRM 23519795 Crystal structure of mntc r116a mutant exhibits flexibility in the c-terminal domain 2013-01-15 2013-02-06 Kanteev, M.,Adir, N. Arginine 116 stabilizes the entrance to the metal ion-binding site of the MntC protein. Acta Crystallogr.,Sect.F 2013 69 237 242 4AGT 25760594 Crystal Structure of Fucose binding lectin from Aspergillus Fumigatus (AFL) in complex with Fuc1-6GlcNAc. 2012-01-31 2013-02-13 Houser, J.,Komarek, J.,Cioci, G.,Varrot, A.,Imberty, A.,Wimmerova, M. Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent Acta Crystallogr.,Sect.D 2015 71 442 0 4B92 23373749 Crystal structure of truncated human CRMP-5 soaked with Zn 2012-08-31 2013-02-13 Ponnusamy, R.,Lohkamp, B. Insights Into the Oligomerization of Crmps: Crystal Structure of Human Collapsin Response Mediator Protein 5. J.Neurochem. 2013 125 855 0 4AH4 25760594 Crystal Structure of Fucose binding lectin from Aspergillus Fumigatus (AFL) in complex with BGA Oligosaccharide. 2012-02-03 2013-02-20 Houser, J.,Komarek, J.,Cioci, G.,Varrot, A.,Imberty, A.,Wimmerova, M. Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent Acta Crystallogr.,Sect.D 2015 71 442 0 4AHA 25760594 Crystal Structure of Fucose binding lectin from Aspergillus Fumigatus (AFL) in complex with fucosylated monosaccharides (Fuc1-2Gal, Fuc1- 3GlcNAc, Fuc1-4GlcNAc and Fuc1-6GlcNAc) 2012-02-06 2013-02-20 Houser, J.,Komarek, J.,Cioci, G.,Varrot, A.,Imberty, A.,Wimmerova, M. Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent Acta Crystallogr.,Sect.D 2015 71 442 0 4FL0 23385743 Crystal structure of ALD1 from Arabidopsis thaliana 2012-06-14 2013-02-20 Sobolev, V.,Edelman, M.,Dym, O.,Unger, T.,Albeck, S.,Kirma, M.,Galili, G. Structure of ALD1, a plant-specific homologue of the universal diaminopimelate aminotransferase enzyme of lysine biosynthesis. Acta Crystallogr.,Sect.F 2013 69 84 89 4ILA 23403925 The pentameric ligand-gated ion channel GLIC A237F in complex with Cesium 2012-12-29 2013-02-20 Sauguet, L.,Poitevin, F.,Murail, S.,Van Renterghem, C.,Moraga-Cid, G.,Malherbe, L.,Thompson, A.W.,Koehl, P.,Corringer, P.J.,Baaden, M.,Delarue, M. Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J. 2013 32 728 741 4ILB 23403925 The pentameric ligand-gated ion channel GLIC A237F in complex with Rubidium 2012-12-29 2013-02-20 Sauguet, L.,Poitevin, F.,Murail, S.,Van Renterghem, C.,Moraga-Cid, G.,Malherbe, L.,Thompson, A.W.,Koehl, P.,Corringer, P.J.,Baaden, M.,Delarue, M. Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J. 2013 32 728 741 4ARR 23596340 Crystal structure of the N-terminal domain of Drosophila Toll receptor with the magic triangle I3C 2012-04-26 2013-02-27 Gangloff, M.,Moreno, A.,Gay, N.J. Liesegang-Like Patterns of Toll Crystals Grown in Gel. J.Appl.Crystallogr. 2013 46 337 0 4B08 23599895 Yeast DNA polymerase alpha, Selenomethionine protein 2012-06-29 2013-02-27 Perera, R.L.,Torella, R.,Klinge, S.,Kilkenny, M.L.,Maman, J.D.,Pellegrini, L. Mechanism for Priming DNA Synthesis by Yeast DNA Polymerase Alpha Elife 2013 2 482 0 4FVM 23599895 Crystal structure of yeast DNA polymerase alpha 2012-06-29 2013-02-27 Perera, R.L.,Torella, R.,Klinge, S.,Kilkenny, M.L.,Maman, J.D.,Pellegrini, L. Mechanism for priming DNA synthesis by yeast DNA Polymerase alpha eLife 2013 2 0 0 4AJG Identification and structural characterization of PDE10 fragment inhibitors 2012-02-16 2013-03-06 Johansson, P.,Albert, J.S.,Spadola, L.,Akerud, T.,Back, E.,Hillertz, P.,Horsefeld, R.,Scott, C.,Spear, N.,Tian, G.,Tigerstrom, A.,Aharony, D.,Geschwindner, S. Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published 0 0 0 0 4EQV 23430743 Structure of Saccharomyces cerevisiae invertase 2012-04-19 2013-03-06 Sainz-Polo, M.A.,Ramirez-Escudero, M.,Lafraya, A.,Gonzalez, B.,Marin-Navarro, J.,Polaina, J.,Sanz-Aparicio, J. Three-dimensional Structure of Saccharomyces Invertase: ROLE OF A NON-CATALYTIC DOMAIN IN OLIGOMERIZATION AND SUBSTRATE SPECIFICITY. J.Biol.Chem. 2013 288 9755 9766 4F0T 23201474 X-Ray Crystal Structure of Phycocyanin from Synechocystis sp. PCC 6803 2012-05-05 2013-03-06 Marx, A.,Adir, N. Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly. Biochim.Biophys.Acta 2013 1827 311 318 4GXE 23201474 T. vulcanus Phycocyanin crystallized in 4M Urea 2012-09-04 2013-03-06 Marx, A.,Adir, N. Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly. Biochim.Biophys.Acta 2013 1827 311 318 4GY3 23201474 T. vulcanus Phycocyanin crystallized in 2M Urea 2012-09-05 2013-03-06 Marx, A.,Adir, N. Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly. Biochim.Biophys.Acta 2013 1827 311 318 4ANE 24419614 R80N MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS 2012-03-16 2013-03-13 Georgescauld, F.,Moynie, L.,Habersetzer, J.,Dautant, A. Structure of Mycobacterium Tuberculosis Nucleoside Diphosphate Kinase R80N Mutant in Complex with Citrate Acta Crystallogr.,Sect.D 2014 70 40 0 4I2Z 23332754 Crystal structure of the myosin chaperone UNC-45 from C.elegans in complex with a Hsp90 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 4JEI Nonglycosylated Yarrowia lipolytica LIP2 lipase 2013-02-27 2013-03-13 Aloulou, A.,Benarouche, A.,Puccinelli, D.,Spinelli, S.,Cavalier, J.-F.,Cambillau, C.,Carriere, F. Biochemical and structural characterization of non-glycosylated Yarrowia lipolytica LIP2 lipase To be published 0 0 0 0 4AMQ A Megaviridae Orfan gene encodes a new nucleotidyl transferase 2012-03-13 2013-03-20 Ciaccafava, A.,Lartigue, A.,Mansuelle, P.,Jeudy, S.,Abergel, C. A Megaviridae Orphan Gene Encodes a New Nucleotidyl Transferase To be Published 0 0 0 0 4AMS A Megaviridae ORFan gene encode a new nucleotidyl transferase 2012-03-13 2013-03-20 Ciaccafava, A.,Lartigue, A.,Mansuelle, P.,Jeudy, S.,Abergel, C. A Megaviridae Orphan Gene Encodes a New Nucleotidyl Transferase To be Published 0 0 0 0 4AUV 23500495 Crystal Structure of the BRMS1 N-terminal region 2012-05-22 2013-03-20 Spinola-Amilibia, M.,Rivera, J.,Ortiz-Lombardia, M.,Romero, A.,Neira, J.L.,Bravo, J. Brms151-98 and Brms151-84 are Crystal Oligomeric Coiled Coils with Different Oligomerization States, which Behave as Disordered Protein Fragments in Solution. J.Mol.Biol. 2013 425 2147 0 4JCO 1.7 A resolution structure of wild type malate dehydrogenase from haloarcula marismortui 2013-02-22 2013-03-20 Vellieux, F.M.D. 1.7 A resolution structure of wild type malate dehydrogenase from haloarcula marismortui To be Published 0 0 0 0 4E6W ClbP in complex with 3-aminophenyl boronic acid 2012-03-16 2013-03-27 Cougnoux, A.,Delmas, J.,Dalmasso, G.,Romagnoli, C.,Cuevas-Ramos, G.,Oswald, E.,Parti, F.,Bonnet, R. The NRP peptidase ClbP as a target for the inhibition of genotoxicity, cell proliferation and tumorogenesis mediated by pks-harboring bacteria To be Published 0 0 0 0 4E6X ClbP in complex boron-based inhibitor 2012-03-16 2013-03-27 Cougnoux, A.,Delmas, J.,Dalmasso, G.,Romagnoli, C.,Cuevas-Ramos, G.,Oswald, E.,Prati, F.,Bonnet, R. The NRP peptidase ClbP as a target for the inhibition of genotoxicity, cell proliferation and tumorogenesis mediated by pks-harboring bacteria To be Published 0 0 0 0 4HHL 23463249 High resolution crystal structure of Glucose Isomerase from Streptomyces sp. SK 2012-10-10 2013-03-27 Ben Hlima, H.,Bejar, S.,Riguet, J.,Haser, R.,Aghajari, N. Identification of critical residues for the activity and thermostability of Streptomyces sp. SK glucose isomerase. Appl.Microbiol.Biotechnol. 2013 97 9715 9726 4GH0 23519669 Crystal structure of D48V mutant of human GLTP bound with 12:0 monosulfatide 2012-08-07 2013-04-10 Samygina, V.R.,Ochoa-Lizarralde, B.,Popov, A.N.,Cabo-Bilbao, A.,Goni-de-Cerio, F.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D 2013 69 603 616 4GHP 23519669 Crystal Structure of D48V||A47D mutant of Human GLTP bound with 12:0 monosulfatide 2012-08-08 2013-04-10 Samygina, V.R.,Ochoa-Lizarralde, B.,Popov, A.N.,Cabo-Bilbao, A.,Goni-de-Cerio, F.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D 2013 69 603 616 4GVT 23519669 Crystal structure of D48V mutant of human GLTP bound with 12:0 disulfatide (hexagonal form) 2012-08-31 2013-04-10 Samygina, V.R.,Ochoa-Lizarralde, B.,Popov, A.N.,Cabo-Bilbao, A.,Goni-de-Cerio, F.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D 2013 69 603 616 4GXG 23519669 Crystal structure of human GLTP bound with 12:0 monosulfatide (orthorhombic form; four subunits in asymmetric unit) 2012-09-04 2013-04-10 Samygina, V.R.,Ochoa-Lizarralde, B.,Popov, A.N.,Cabo-Bilbao, A.,Goni-de-Cerio, F.,Molotkovsky, J.G.,Patel, D.J.,Brown, R.E.,Malinina, L. Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D 2013 69 603 616 4AVD 22942687 C.lacteus nerve Hb in complex with CO 2012-05-25 2013-04-17 Germani, F.,Pesce, A.,Venturini, A.,Moens, L.,Bolognesi, M.,Dewilde, S.,Nardini, M. High Resolution Crystal Structures of the Cerebratulus Lacteus Mini-Hb in the Unligated and Carbomonoxy States. Int.J.Mol.Sci. 2012 13 8025 0 4AVE 22942687 C.lacteus nerve Hb in the deoxy form 2012-05-25 2013-04-17 Germani, F.,Pesce, A.,Venturini, A.,Moens, L.,Bolognesi, M.,Dewilde, S.,Nardini, M. High Resolution Crystal Structures of the Cerebratulus Lacteus Mini-Hb in the Unligated and Carbomonoxy States. Int.J.Mol.Sci. 2012 13 8025 0 4BHB 23564173 Crystal structure of Mycobacterium tuberculosis O6-METHYLGUANINE METHYLTRANSFERASE 2013-04-02 2013-04-17 Miggiano, R.,Casazza, V.,Garavaglia, S.,Ciaramella, M.,Perugino, G.,Rizzi, M.,Rossi, F. Biochemical and Structural Studies of the Mycobacterium Tuberculosis O6-Methylguanine Methyltransferase and Mutated Variants. J.Bacteriol. 2013 195 2728 0 4I9D 23440925 X-ray structure of NikA in complex with Fe-N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl 2012-12-05 2013-04-17 Esmieu, C.,Cherrier, M.V.,Amara, P.,Girgenti, E.,Marchi-Delapierre, C.,Oddon, F.,Iannello, M.,Jorge-Robin, A.,Cavazza, C.,Menage, S. An artificial oxygenase built from scratch: substrate binding site identified using a docking approach. Angew.Chem.Int.Ed.Engl. 2013 52 3922 3925 4EIZ 23911607 Structure of Nb113 bound to apoDHFR 2012-04-06 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 4EJ1 23911607 Binding of Nb113 camelid antibody fragment with the binary DHFR:folate complex 2012-04-06 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 4H3X 23567804 Crystal structure of an MMP broad spectrum hydroxamate based inhibitor CC27 in complex with the MMP-9 catalytic domain 2012-09-14 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4H3X 23567804 Crystal structure of an MMP broad spectrum hydroxamate based inhibitor CC27 in complex with the MMP-9 catalytic domain 2012-09-14 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4H76 23567804 Crystal structure of the catalytic domain of Human MMP12 in complex with a broad spectrum hydroxamate inhibitor 2012-09-20 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4H76 23567804 Crystal structure of the catalytic domain of Human MMP12 in complex with a broad spectrum hydroxamate inhibitor 2012-09-20 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4H84 23567804 Crystal structure of the catalytic domain of Human MMP12 in complex with a selective carboxylate based inhibitor. 2012-09-21 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4H84 23567804 Crystal structure of the catalytic domain of Human MMP12 in complex with a selective carboxylate based inhibitor. 2012-09-21 2013-04-24 Antoni, C.,Vera, L.,Devel, L.,Catalani, M.P.,Czarny, B.,Cassar-Lajeunesse, E.,Nuti, E.,Rossello, A.,Dive, V.,Stura, E.A. Crystallization of bi-functional ligand protein complexes. J.Struct.Biol. 2013 182 246 254 4BFE 23602662 Structure of the extracellular portion of mouse CD200RLa 2013-03-18 2013-05-01 Hatherley, D.,Lea, S.M.,Johnson, S.,Barclay, A.N. Structures of Cd200/Cd200 Receptor Family and Implications for Topology, Regulation, and Evolution Structure 2013 21 820 0 4IPW 23620594 Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 2013-01-10 2013-05-01 Fonvielle, M.,Le Du, M.H.,Lequin, O.,Lecoq, A.,Jacquet, M.,Thai, R.,Dubois, S.,Grach, G.,Gondry, M.,Belin, P. Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem. 2013 288 17347 17359 4IQ7 23620594 Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 2013-01-11 2013-05-01 Fonvielle, M.,Le Du, M.H.,Lequin, O.,Lecoq, A.,Jacquet, M.,Thai, R.,Dubois, S.,Grach, G.,Gondry, M.,Belin, P. Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. 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Plos One 2013 8 65062 0 4GYC 23619282 Structure of the SRII(D75N mutant)/HtrII Complex in I212121 space group (""U"" shape) 2012-09-05 2013-05-08 Ishchenko, A.,Round, E.,Borshchevskiy, V.,Grudinin, S.,Gushchin, I.,Klare, J.P.,Balandin, T.,Remeeva, A.,Engelhard, M.,Buldt, G.,Gordeliy, V. Ground state structure of D75N mutant of sensory rhodopsin II in complex with its cognate transducer. J Photochem Photobiol B 2013 0 55 58 4HOD Crystal structure of LeuT-E290S with bound Cl 2012-10-22 2013-05-08 Kantcheva, A.K.,Quick, M.,Shi, L.,Winther, A.M.L.,Stolzenberg, S.,Weinstein, H.,Javitch, J.A.,Nissen, P. The chloride binding site of Neurotransmitter Sodium Symporters Proc.Natl.Acad.Sci.USA 2013 0 0 0 4HX5 23478147 Crystal structure of 11 beta-HSD1 in complex with SAR184841 2012-11-09 2013-05-08 Venier, O.,Pascal, C.,Braun, A.,Namane, C.,Mougenot, P.,Crespin, O.,Pacquet, F.,Mougenot, C.,Monseau, C.,Onofri, B.,Dadji-Faihun, R.,Leger, C.,Ben-Hassine, M.,Van-Pham, T.,Ragot, J.L.,Philippo, C.,Farjot, G.,Noah, L.,Maniani, K.,Boutarfa, A.,Nicolai, E.,Guillot, E.,Pruniaux, M.P.,Gussregen, S.,Engel, C.,Coutant, A.L.,de Miguel, B.,Castro, A. Discovery of SAR184841, a potent and long-lasting inhibitor of 11beta-hydroxysteroid dehydrogenase type 1, active in a physiopathological animal model of T2D Bioorg.Med.Chem.Lett. 2013 23 2414 2421 4JIC 23606302 Glycerol Trinitrate Reductase NerA from Agrobacterium radiobacter 2013-03-05 2013-05-08 Oberdorfer, G.,Binter, A.,Wallner, S.,Durchschein, K.,Hall, M.,Faber, K.,Macheroux, P.,Gruber, K. 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Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity. Biochemistry 2014 53 77 89 4N4B 24394409 Crystal Structure of the alpha-L-arabinofuranosidase PaAbf62A from Podospora anserina 2013-10-08 2014-01-15 Siguier, B.,Haon, M.,Nahoum, V.,Marcellin, M.,Burlet-Schiltz, O.,Coutinho, P.M.,Henrissat, B.,Mourey, L.,O'Donohue, M.J.,Berrin, J.G.,Tranier, S.,Dumon, C. First Structural Insights into alpha-L-Arabinofuranosidases from the Two GH62 Glycoside Hydrolase Subfamilies. J.Biol.Chem. 2014 289 5261 5273 4NNZ Subunit PA0372 of heterodimeric zinc protease PA0371-PA0372 2013-11-19 2014-01-15 Mamelli, L.,Goemaere, E.,Vuillard, L.,Spinelli, S. Structure of PA0372, subunit of the heterodimeric zinc protease PA0371-PA0372 To be Published 0 0 0 0 4C0O 24449914 Transportin 3 in complex with phosphorylated ASF/SF2 2013-08-06 2014-01-22 Maertens, G.N.,Cook, N.J.,Wang, W.,Hare, S.,Gupta, S.S.,Oztop, I.,Lee, K.,Pye, V.E.,Cosnefroy, O.,Snijders, A.P.,Kewalramani, V.N.,Fassati, A.,Engelman, A.,Cherepanov, P. Structural Basis for Nuclear Import of Splicing Factors by Human Transportin 3. Proc.Natl.Acad.Sci.USA 2014 111 2728 0 4CE7 24407291 Crystal structure of a novel unsaturated beta-glucuronyl hydrolase enzyme, belonging to family GH105, involved in ulvan degradation 2013-11-09 2014-01-22 Nyvall-Collen, P.,Jeudy, A.,Sassi, J.,Groisillier, A.,Czjzek, M.,Coutinho, P.M.,Helbert, W. A Novel Unsaturated Beta-Glucuronyl Hydrolase Involved in Ulvan Degradation Unveils the Versatility of Stereochemistry Requirements in Family Gh105. J.Biol.Chem. 2014 289 6199 0 4L7S 24900590 Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor 2013-06-14 2014-01-22 Alder, C.M.,Ambler, M.,Campbell, A.J.,Champigny, A.C.,Deakin, A.M.,Harling, J.D.,Harris, C.A.,Longstaff, T.,Lynn, S.,Maxwell, A.C.,Mooney, C.J.,Scullion, C.,Singh, O.M.,Smith, I.E.,Somers, D.O.,Tame, C.J.,Wayne, G.,Wilson, C.,Woolven, J.M. Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy. ACS Med Chem Lett 2013 4 948 952 4N6R 24391470 Crystal structure of VosA-VelB-complex 2013-10-14 2014-01-22 Ahmed, Y.L.,Gerke, J.,Park, H.S.,Bayram, O.,Neumann, P.,Ni, M.,Dickmanns, A.,Kim, S.C.,Yu, J.H.,Braus, G.H.,Ficner, R. The Velvet Family of Fungal Regulators Contains a DNA-Binding Domain Structurally Similar to NF-kappa B. Plos Biol. 2013 11 0 0 4N6S 24407142 Crystals of cross-linked stabilized and functional Phycobilisomes: only phycocyanin rods contribute to diffraction. 2013-10-14 2014-01-22 David, L.,Prado, M.,Arteni, A.A.,Elmlund, D.A.,Blankenship, R.E.,Adir, N. Structural studies show energy transfer within stabilized phycobilisomes independent of the mode of rod-core assembly. Biochim.Biophys.Acta 2014 1837 385 395 4IVV 24520066 Catalytic amidase domain of the major autolysin LytA from Streptococcus pneumaniae 2013-01-23 2014-01-29 Mellroth, P.,Sandalova, T.,Kikhney, A.,Vilaplana, F.,Hesek, D.,Lee, M.,Mobashery, S.,Normark, S.,Svergun, D.,Henriques-Normark, B.,Achour, A. Structural and functional insights into peptidoglycan access for the lytic amidase LytA of Streptococcus pneumoniae. MBio 2014 5 0 0 4OCM 24516147 Crystal Structure of the Rpn8-Rpn11 MPN domain heterodimer, crystal form Ib 2014-01-09 2014-01-29 Pathare, G.R.,Nagy, I.,Sledz, P.,Anderson, D.J.,Zhou, H.J.,Pardon, E.,Steyaert, J.,Forster, F.,Bracher, A.,Baumeister, W. Crystal structure of the proteasomal deubiquitylation module Rpn8-Rpn11. Proc.Natl.Acad.Sci.USA 2014 111 2984 2989 4OCN 24516147 Crystal Structure of the Rpn8-Rpn11 MPN domain heterodimer, crystal form II 2014-01-09 2014-01-29 Pathare, G.R.,Nagy, I.,Sledz, P.,Anderson, D.J.,Zhou, H.J.,Pardon, E.,Steyaert, J.,Forster, F.,Bracher, A.,Baumeister, W. Crystal structure of the proteasomal deubiquitylation module Rpn8-Rpn11. Proc.Natl.Acad.Sci.USA 2014 111 2984 2989 4BV9 24467707 Crystal structure of the NADPH form of mouse Mu-crystallin. 2013-06-25 2014-02-05 Borel, F.,Hachi, I.,Palencia, A.,Gaillard, M.C.,Ferrer, J.L. 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J.Med.Chem. 2014 57 1276 0 4GJW Structure of the tetramerization domain of Nipah virus phosphoprotein 2012-08-10 2014-02-12 Yabukarski, F.,Tarbouriech, N.,Jamin, M. Nipah Virus Phosphoprotein Oligomerisation domain To be Published 0 0 0 0 4J3S 25562209 Crystal structure of barley limit dextrinase soaked with 300mM maltotetraose 2013-02-06 2014-02-12 Moeller, M.S.,Windahl, M.S.,Sim, L.,Bjstrup, M.,Abou Hachem, M.,Hindsgaul, O.,Palcic, M.,Svensson, B.,Henriksen, A. Oligosaccharide and substrate binding in the starch debranching enzyme barley limit dextrinase J.Mol.Biol. 2015 427 1263 1277 4J5V Crystal structure of p19 in complex with double-helical RNA 19mer p(CAG)3C(CCG)3 2013-02-10 2014-02-12 Tamjar, J.,Katorcha, E.,Cabo, A.,Delgado, S.,Popov, A.N.,Malinina, L. Structural insights into CNG-repetitive RNAs associated with human Trinucleotide Repeat Expansion Diseases (TREDs) To be published 0 0 0 0 4C0B 24508575 Structure of wild-type Clp1p-Pcf11p (454 -563) complex 2013-08-01 2014-02-19 Dupin, A.F.,Fribourg, S. Structural basis for ATP loss by Clp1p in a G135R mutant protein. Biochimie 2014 101 203 207 4CMM 24550402 Structure of human CD47 in complex with human Signal Regulatory Protein (SIRP) alpha v1 2014-01-16 2014-02-26 Hatherley, D.,Lea, S.M.,Johnson, S.,Barclay, A.N. Polymorphisms in the Human Inhibitory Signal-Regulatory Protein Alpha Do not Affect Binding to its Ligand Cd47. J.Biol.Chem. 2014 289 10024 0 4IY2 Structural and ligand binding properties of the Bateman domain of human magnesium transporters CNNM2 and CNNM4 2013-01-28 2014-03-05 Corral-Rodriguez, M.A.,Stuiver, M.,Encinar, J.A.,Spiwok, V.,Gomez-Garcia, I.,Oyenarte, I.,Ereno-Orbea, J.,Terashima, H.,Accardi, A.,Diercks, T.,Muller, D.,Martinez-Cruz, L.A. Structural and ligand binding properties of the Bateman domain of human magnesium transporters CNNM2 and CNNM4 To be Published 0 0 0 0 4IYS Structural and ligand binding properties of the Bateman domain of human magnesium transporters CNNM2 and CNNM4 2013-01-29 2014-03-05 Corral-Rodriguez, M.A.,Stuiver, M.,Encinar, J.A.,Spiwok, V.,Gomez-Garcia, I.,Oyenarte, I.,Ereno-Orbea, J.,Terashima, H.,Accardi, A.,Diercks, T.,Muller, D.,Martinez-Cruz, L.A. Structural and ligand binding properties of the Bateman domain of human magnesium transporters CNNM2 and CNNM4 To be Published 0 0 0 0 4JFB 25517996 Crystal structure of OmpF in C2 with tNCS 2013-02-28 2014-03-05 Wiseman, B.,Kilburg, A.,Chaptal, V.,Reyes-Mejia, G.C.,Sarwan, J.,Falson, P.,Jault, J.M. 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J.Biol.Chem. 2014 289 10887 10899 3ZOM 26047471 M.acetivorans protoglobin F145W mutant 2013-02-22 2014-03-12 Tilleman, L.,Abbruzzetti, S.,Ciaccio, C.,De Sanctis, G.,Nardini, M.,Pesce, A.,Desmet, F.,Moens, L.,Van Doorslaer, S.,Bruno, S.,Bolognesi, M.,Ascenzi, P.,Coletta, M.,Viappiani, C.,Dewilde, S. Structural Bases for the Regulation of Co Binding in the Archaeal Protoglobin from Methanosarcina Acetivorans. Plos One 2015 10 25959 0 4JK0 Crystal structure of T89Q-mutant of RNA silencing suppressor p19 with 2nt-5'-overhanging double-helical RNA 21mer pUUUG(CUG)5CU 2013-03-08 2014-03-12 Katorcha, E.,Tamjar, J.,Popov, A.N.,Malinina, L. Procrustean bed of RNA silencing suppression To be Published 0 0 0 0 4JQG 24583051 Crystal structure of an inactive mutant of MMP-9 catalytic domain in complex with a fluorogenic synthetic peptidic substrate with a fluorine atom. 2013-03-20 2014-03-12 Tranchant, I.,Vera, L.,Czarny, B.,Amoura, M.,Cassar, E.,Beau, F.,Stura, E.A.,Dive, V. Halogen Bonding Controls Selectivity of FRET Substrate Probes for MMP-9. Chem.Biol. 2014 21 408 413 4BMB 24418318 Crystal structure of the N terminal domain of human Galectin 8 2013-05-07 2014-03-19 Ruiz, F.M.,Scholz, B.A.,Buzamet, E.,Kopitz, J.,Andre, S.,Menendez, M.,Romero, A.,Solis, D.,Gabius, H.J. Natural Single Amino Acid Polymorphism (F19Y) in Human Galectin-8: Detection of Structural Alterations and Increased Growth-Regulatory Activity on Tumor Cells. FEBS J. 2014 281 1446 0 4CDC 24592859 Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide 2013-10-31 2014-03-19 Furber, M.,Gardiner, P.,Tiden, A.K.,Mete, A.,Ford, R.,Millichip, I.,Stein, L.,Mather, A.,Kinchin, E.,Luckhurst, C.,Barber, S.,Cage, P.,Sanganee, H.,Austin, R.,Chohan, K.,Beri, R.,Thong, B.,Wallace, A.,Oreffo, V.,Hutchinson, R.,Harper, S.,Debreczeni, J.,Breed, J.,Wissler, L.,Edman, K. Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem. 2014 57 2357 0 4J7R 24993830 Crystal Structure of Chlamydomonas reinhardtii Isoamylase 1 (ISA1) 2013-02-14 2014-03-19 Sim, L.,Beeren, S.R.,Findinier, J.,Dauvillee, D.,Ball, S.G.,Henriksen, A.,Palcic, M.M. Crystal Structure of the Chlamydomonas Starch Debranching Enzyme Isoamylase ISA1 Reveals Insights into the Mechanism of Branch Trimming and Complex Assembly. J.Biol.Chem. 2014 289 22991 23003 4JNX Crystal structure of RNA silencing suppressor p19 complexed with double-helical RNA 20mer pG(CUG)6C 2013-03-16 2014-03-19 Katorcha, E.,Tamjar, J.,Popov, A.N.,Malinina, L. Procrustean bed of RNA silencing suppression To be Published 0 0 0 0 4M3H 24548692 Crystal structure of small laccase Ssl1 from Streptomyces sviceus 2013-08-06 2014-03-19 Gunne, M.,Hoppner, A.,Hagedoorn, P.L.,Urlacher, V.B. Structural and redox properties of the small laccase Ssl1 from Streptomyces sviceus. 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Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket. Chemmedchem 2014 9 823 832 4OYZ 24616449 Human solAC Complexed with Bicarbonate 2014-02-13 2014-04-02 Saalau-Bethell, S.M.,Berdini, V.,Cleasby, A.,Congreve, M.,Coyle, J.E.,Lock, V.,Murray, C.W.,O'Brien, M.A.,Rich, S.J.,Sambrook, T.,Vinkovic, M.,Yon, J.R.,Jhoti, H. Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket. Chemmedchem 2014 9 823 832 4BHD 25257552 Methanococcus jannaschii serine hydroxymethyl-transferase, apo form 2013-04-02 2014-04-16 Angelucci, F.,Morea, V.,Angelaccio, S.,Saccoccia, F.,Contestabile, R.,Ilari, A. The Crystal Structure of Archaeal Serine Hydroxymethyltransferase Reveals Idiosyncratic Features Likely Required to Withstand High Temperatures. Proteins 2014 82 3437 0 4CV3 24739388 Crystal structure of E. coli FabI in complex with NADH and PT166 2014-03-22 2014-04-16 Schiebel, J.,Chang, A.,Shah, S.,Lu, Y.,Liu, L.,Pan, P.,Hirschbeck, M.W.,Tareilus, M.,Eltschkner, S.,Yu, W.,Cummings, J.E.,Knudson, S.E.,Bommineni, G.R.,Walker, S.G.,Slayden, R.A.,Sotriffer, C.A.,Tonge, P.J.,Kisker, C. Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem. 2014 289 15987 0 4P3F 24700861 Structure of the human SRP68-RBD 2014-03-07 2014-04-16 Grotwinkel, J.T.,Wild, K.,Segnitz, B.,Sinning, I. SRP RNA remodeling by SRP68 explains its role in protein translocation. Science 2014 344 101 104 4P3G 24700861 Structure of the SRP68-RBD from Chaetomium thermophilum 2014-03-07 2014-04-16 Grotwinkel, J.T.,Wild, K.,Segnitz, B.,Sinning, I. SRP RNA remodeling by SRP68 explains its role in protein translocation. Science 2014 344 101 104 4BZ0 24728008 Structural characterization using Sulfur-SAD of the cytoplasmic domain of Burkholderia pseudomallei PilO2Bp, an actin-like protein component of a Type IVb R64-derivative pilus machinery. 2013-07-22 2014-04-23 Lassaux, P.,Conchillo-Sole, O.,Manjasetty, B.A.,Yero, D.,Perletti, L.,Belrhali, H.,Daura, X.,Gourlay, L.J.,Bolognesi, M. Redefining the Pf06864 Pfam Family Based on Burkholderia Pseudomallei Pilo2BP S-Sad Crystal Structure. Plos One 2014 9 94981 0 4CBK 24707994 The c-ring ion binding site of the ATP synthase from Bacillus pseudofirmus OF4 is adapted to alkaliphilic cell physiology 2013-10-14 2014-04-23 Preiss, L.,Langer, J.D.,Hicks, D.B.,Liu, J.,Yildiz, O.,Krulwich, T.A.,Meier, T. The C-Ring Ion-Binding Site of the ATP Synthase from Bacillus Pseudofirmus of4 is Adapted to Alkaliphilic Lifestyle. Mol.Microbiol. 2014 92 973 0 4K7N 25025339 HUMAN PEROXIREDOXIN 5 with a fragment 2013-04-17 2014-04-23 Aguirre, C.,Brink, T.T.,Guichou, J.F.,Cala, O.,Krimm, I. Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5 Plos One 2014 9 0 0 4PZF 25619330 Berberine bridge enzyme G164A variant, a reticuline dehydrogenase 2014-03-30 2014-04-23 Zafred, D.,Steiner, B.,Teufelberger, A.R.,Hromic, A.,Karplus, P.A.,Schofield, C.J.,Wallner, S.,Macheroux, P. Rationally engineered flavin-dependent oxidase reveals steric control of dioxygen reduction. Febs J. 2015 282 3060 3074 4CFQ 24830809 Ca-bound truncated (delta13C) and C3S, C81S and C86S mutated S100A4 complexed with non-muscle myosin IIA 2013-11-19 2014-05-07 Duelli, A.,Kiss, B.,Lundholm, I.,Bodor, A.,Radnai, L.,Petoukhov, M.,Svergun, D.,Nyitray, L.,Katona, G. The C-Terminal Random Coil Region Tunes the Ca2+-Binding Affinity of S100A4 Through Conformational Activation. 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Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex. Genes Dev. 2014 28 929 0 4KI7 25234229 Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid] 2013-05-01 2014-05-14 Howard, N.I.,Dias, M.V.,Peyrot, F.,Chen, L.,Schmidt, M.F.,Blundell, T.L.,Abell, C. Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis. Chemmedchem 2015 10 116 133 4KIJ 25234229 Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid] 2013-05-02 2014-05-14 Howard, N.I.,Dias, M.V.,Peyrot, F.,Chen, L.,Schmidt, M.F.,Blundell, T.L.,Abell, C. Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis. Chemmedchem 2015 10 116 133 4KIU 25234229 Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid] 2013-05-02 2014-05-14 Howard, N.I.,Dias, M.V.,Peyrot, F.,Chen, L.,Schmidt, M.F.,Blundell, T.L.,Abell, C. Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis. Chemmedchem 2015 10 116 133 4KQ0 Crystal structure of double-helical CGG-repetitive RNA 19mer complexed with RSS p19 2013-05-14 2014-05-14 Tamjar, J.,Katorcha, E.,Cabo, A.,Delgado, S.,Popov, A.N.,Malinina, L. Structural insights into CNG-repetitive RNAs associated with human Trinucleotide Repeat Expansion Diseases (TREDs) To be Published 0 0 0 0 4PF4 1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277 2014-04-28 2014-05-14 Temmerman, K.,Simon, B.,Wilmanns, M. 1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277 To Be Published 0 0 0 0 4CDN 24849603 Crystal structure of M. mazei photolyase with its in vivo reconstituted 8-HDF antenna chromophore 2013-11-01 2014-05-21 Kiontke, S.,Gnau, P.,Haselsberger, R.,Batschauer, A.,Essen, L. Structural and Evolutionary Aspects of Antenna Chromophore Usage by Class II Photolyases. J.Biol.Chem. 2014 289 19659 0 4KTG Crystal structure of double-helical GGC-repetitive RNA 19mer complexed with RSS p19 2013-05-20 2014-05-21 Tamjar, J.,Katorcha, E.,Cabo, A.,Delgado, S.,Popov, A.N.,Malinina, L. Structural insights into CNG-repetitive RNAs associated with human Trinucleotide Repeat Expansion Diseases (TREDs) To be published 0 0 0 0 4BOJ Crystal structure of Bacillus circulans TN-31 Aman6 in complex with mannobiose 2013-05-21 2014-05-28 Striebeck, A.,Borodkin, V.S.,Ferenbach, A.T.,Van Aalten, D.M.F. The Structure of B. Circulans Aman6 Defines the Fold and Mechanism of the Gh-76 Mannoprotein Transglycosylases and Bacterial Mannosidases To be Published 0 0 0 0 4NGW 25084340 Dialyzed HEW lysozyme batch crystallized in 0.5 M YbCl3 and collected at 100 K 2013-11-03 2014-05-28 Benas, P.,Auzeil, N.,Legrand, L.,Brachet, F.,Regazzetti, A.,Ries-Kautt, M. Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry. Acta Crystallogr.,Sect.D 2014 70 2217 2231 4NGY 25084340 Dialyzed HEW lysozyme batch crystallized in 0.75 M YbCl3 and collected at 100 K 2013-11-03 2014-05-28 Benas, P.,Auzeil, N.,Legrand, L.,Brachet, F.,Regazzetti, A.,Ries-Kautt, M. 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Febs J. 2014 281 4072 4084 4P9P 24850863 Structure of NavMS in complex with channel blocking compound 2014-04-04 2014-06-04 Bagneris, C.,DeCaen, P.G.,Naylor, C.E.,Pryde, D.C.,Nobeli, I.,Clapham, D.E.,Wallace, B.A. Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism. Proc.Natl.Acad.Sci.USA 2014 111 8428 8433 4PA3 24850863 Structure of NavMS in complex with channel blocking compound 2014-04-07 2014-06-04 Bagneris, C.,DeCaen, P.G.,Naylor, C.E.,Pryde, D.C.,Nobeli, I.,Clapham, D.E.,Wallace, B.A. Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism. Proc.Natl.Acad.Sci.USA 2014 111 8428 8433 4CZJ 24843005 C. crescentus MreB, double filament, AMPPNP 2014-04-19 2014-06-11 Van Den Ent, F.,Izore, T.,Bharat, T.A.,Johnson, C.M.,Lowe, J. Bacterial Actin Mreb Forms Antiparallel Double Filaments. Elife 2014 3 2634 0 4UN1 24865947 Sirohaem decarboxylase AhbA/B - an enzyme with structural homology to the Lrp/AsnC transcription factor family that is part of the alternative haem biosynthesis pathway. 2014-05-23 2014-06-11 Palmer, D.J.,Schroeder, S.,Lawrence, A.D.,Deery, E.,Lobo, S.A.,Saraiva, L.M.,Mclean, K.J.,Munro, A.W.,Ferguson, S.J.,Pickersgill, R.W.,Brown, D.G.,Warren, M.J. The Structure, Function and Properties of Sirohaem Decarboxylase - an Enzyme with Structural Homology to a Transcription Factor Family that is Part of the Alternative Haem Biosynthesis Pathway. Mol.Microbiol. 2014 93 247 0 4OW1 25084374 Crystal Structure of Resuscitation Promoting Factor C 2014-01-29 2014-06-18 Chauviac, F.X.,Robertson, G.,Quay, D.H.,Bagneris, C.,Dumas, C.,Henderson, B.,Ward, J.,Keep, N.H.,Cohen-Gonsaud, M. The RpfC (Rv1884) atomic structure shows high structural conservation within the resuscitation-promoting factor catalytic domain. Acta Crystallogr.,Sect.F 2014 70 1022 1026 4KS6 Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch 2013-05-17 2014-06-25 Guitot, K.,Vera, L.,Le Roux, L.,Bregant, S.,Ptchelkine, D.,Beau, F.,Stura, E.A.,Dive, V. Covalent modification of the active site cysteine stresses Clostridium botulinum neurotoxin A To be Published 0 0 0 0 4L96 25004973 Structure of the complex between the F360L PPARgamma mutant and the ligand LT175 (space group I222) 2013-06-18 2014-06-25 Lori, C.,Pasquo, A.,Montanari, R.,Capelli, D.,Consalvi, V.,Chiaraluce, R.,Cervoni, L.,Loiodice, F.,Laghezza, A.,Aschi, M.,Giorgi, A.,Pochetti, G. Structural basis of the transactivation deficiency of the human PPAR gamma F360L mutant associated with familial partial lipodystrophy. 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Nat Commun 2014 5 4169 4169 4OO7 24914968 THE 1.55A CRYSTAL STRUCTURE of NAF1 (MINER1): THE REDOX-ACTIVE 2FE-2S PROTEIN 2014-01-31 2014-07-02 Tamir, S.,Eisenberg-Domovich, Y.,Conlan, A.R.,Stofleth, J.T.,Lipper, C.H.,Paddock, M.L.,Mittler, R.,Jennings, P.A.,Livnah, O.,Nechushtai, R. A point mutation in the [2Fe-2S] cluster binding region of the NAF-1 protein (H114C) dramatically hinders the cluster donor properties. Acta Crystallogr.,Sect.D 2014 70 1572 1578 4PDW 24948704 A benzonitrile analogue inhibits rhinovirus replication 2014-04-22 2014-07-02 Lacroix, C.,Querol-Audi, J.,Roche, M.,Franco, D.,Froeyen, M.,Guerra, P.,Terme, T.,Vanelle, P.,Verdaguer, N.,Neyts, J.,Leyssen, P. A novel benzonitrile analogue inhibits rhinovirus replication. J.Antimicrob.Chemother. 2014 69 2723 2732 4PZ5 24962582 Crystal structure of the second and third fibronectin F1 modules in complex with a fragment of BBK32 from Borrelia burgdorferi 2014-03-28 2014-07-02 Harris, G.,Ma, W.,Maurer, L.M.,Potts, J.R.,Mosher, D.F. Borrelia burgdorferi Protein BBK32 Binds to Soluble Fibronectin via the N-terminal 70-kDa Region, Causing Fibronectin to Undergo Conformational Extension. J.Biol.Chem. 2014 289 22490 22499 4BUR 24914854 Crystal structure of the reduced human Apoptosis inducing factor complexed with NAD 2013-06-23 2014-07-09 Ferreira, P.,Villanueva, R.,Martinez-Julvez, M.,Herguedas, B.,Marcuello, C.,Fernandez-Silva, P.,Cabon, L.,Hermoso, J.A.,Lostao, A.,Susin, S.A.,Medina, M. Structural Insights Into the Coenzyme Mediated Monomer-Dimer Transition of the Pro-Apoptotic Apoptosis Inducing Factor. Biochemistry 2014 53 4204 0 4CR7 24969681 Crystal structure of the N-acetyl-D-mannosamine dehydrogenase with n-acetylmannosamine 2014-02-25 2014-07-09 Sola-Carvajal, A.,Gil-Ortiz, F.,Garcia-Carmona, F.,Rubio, V.,Sanchez-Ferrer, A. Crystal Structures and Functional Studies Clarify Substrate Selectivity and Catalytic Residues for the Unique Orphan Enzyme N-Acetyl-D-Mannosamine Dehydrogenase. Biochem.J. 2014 462 499 0 4TU0 CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER 2014-06-23 2014-07-09 Morin, B.,Ferron, F.P.,Malet, H.,Coutard, B.,Canard, B. CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER TO BE PUBLISHED 0 0 0 0 4V7G 20823551 Crystal Structure of Lumazine Synthase from Bacillus Anthracis 2009-09-16 2014-07-09 Morgunova, E.,Illarionov, B.,Saller, S.,Popov, A.,Sambaiah, T.,Bacher, A.,Cushman, M.,Fischer, M.,Ladenstein, R. 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Bioorg.Med.Chem. 2014 22 4998 0 4MMM 25025339 Human Pdrx5 complex with a ligand BP7 2013-09-09 2014-07-30 Aguirre, C.,Brink, T.T.,Guichou, J.F.,Cala, O.,Krimm, I. Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5 Plos One 2014 9 0 0 4P6T 25074014 Crystal Structure of tyrosinase from Bacillus megaterium with p-tyrosol in the active site 2014-03-25 2014-07-30 Goldfeder, M.,Kanteev, M.,Isaschar-Ovdat, S.,Adir, N.,Fishman, A. Determination of tyrosinase substrate-binding modes reveals mechanistic differences between type-3 copper proteins. Nat Commun 2014 5 4505 4505 4D08 25221665 PDE2a catalytic domain in complex with a brain penetrant inhibitor 2014-04-24 2014-08-06 Buijnsters, P.,De Angelis, M.,Langlois, X.,Rombouts, F.J.R.,Sanderson, W.,Tresadern, G.,Ritchie, A.,Trabanco, A.A.,Vanhoof, G.,Roosbroeck, Y.V.,Andres, J. 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J.Membr.Biol. 2014 247 997 1004 4PHX 25232738 Crystal structure of AggB, the minor subunit of aggregative adherence fimbriae type I from the Escherichia coli O4H104 2014-05-07 2014-10-01 Berry, A.A.,Yang, Y.,Pakharukova, N.,Garnett, J.A.,Lee, W.C.,Cota, E.,Marchant, J.,Roy, S.,Tuittila, M.,Liu, B.,Inman, K.G.,Ruiz-Perez, F.,Mandomando, I.,Nataro, J.P.,Zavialov, A.V.,Matthews, S. Structural Insight into Host Recognition by Aggregative Adherence Fimbriae of Enteroaggregative Escherichia coli. Plos Pathog. 2014 10 0 0 4CIT 25261522 Crystal structure of the first bacterial vanadium dependant iodoperoxidase 2013-12-16 2014-10-08 Fournier, J.B.,Rebuffet, E.,Delage, L.,Grijol, R.,Meslet-Cladiere, L.,Rzonca, J.,Potin, P.,Michel, G.,Czjzek, M.,Leblanc, C. The Bacterial Vanadium Iodoperoxidase from the Marine Flavobacteriaceae Zobellia Galactanivorans Reveals Novel Molecular and Evolutionary Features of Halide Specificity in This Enzyme Family. 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Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett. 2015 6 25 0 4UYG 25249180 C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) 2014-08-31 2014-10-08 Gosmini, R.,Nguyen, V.L.,Toum, J.,Simon, C.,Brusq, J.M.,Krysa, G.,Mirguet, O.,Riou-Eymard, A.M.,Boursier, E.V.,Trottet, L.,Bamborough, P.,Clark, H.,Chung, C.W.,Cutler, L.,Demont, E.H.,Kaur, R.,Lewis, A.J.,Schilling, M.B.,Soden, P.E.,Taylor, S.,Walker, A.L.,Walker, M.D.,Prinjha, R.K.,Nicodeme, E. The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem. 2014 57 8111 0 4KTX Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch 2013-05-21 2014-10-15 Guitot, K.,Vera, L.,Le Roux, L.,Bregant, S.,Ptchelkine, D.,Beau, F.,Stura, E.A.,Dive, V. 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Structural and Functional Characterization of the Clostridium Perfringens N-Acetylmannosamine-6-Phosphate 2-Epimerase Essential for the Sialic Acid Salvage Pathway J.Biol.Chem. 2014 289 35215 0 4WFL 25270875 Structure of the complete bacterial SRP Alu domain 2014-09-15 2014-10-15 Kempf, G.,Wild, K.,Sinning, I. Structure of the complete bacterial SRP Alu domain. Nucleic Acids Res. 2014 42 12284 12294 4NYT 25344472 L-Ficolin Complexed to Phosphocholine 2013-12-11 2014-10-29 Vassal-Stermann, E.,Lacroix, M.,Gout, E.,Laffly, E.,Pedersen, C.M.,Martin, L.,Amoroso, A.,Schmidt, R.R.,Zahringer, U.,Gaboriaud, C.,Di Guilmi, A.M.,Thielens, N.M. Human L-ficolin recognizes phosphocholine moieties of pneumococcal teichoic Acid J.Immunol. 2014 193 5699 5708 4URH 25315838 High-resolution structure of partially oxidized D. fructosovorans NiFe-hydrogenase 2014-06-30 2014-10-29 Volbeda, A.,Martin, L.,Barbier, E.,Gutierrez-Sanz, O.,De Lacey, A.L.,Liebgott, P.P.,Dementin, S.,Rousset, M.,Fontecilla-Camps, J.C. Crystallographic studies of [NiFe]-hydrogenase mutants: towards consensus structures for the elusive unready oxidized states. J. Biol. Inorg. Chem. 2015 20 11 22 4O4R 24657439 Murine Norovirus RdRp in complex with PPNDS 2013-12-19 2014-11-05 Croci, R.,Tarantino, D.,Milani, M.,Pezzullo, M.,Rohayem, J.,Bolognesi, M.,Mastrangelo, E. PPNDS inhibits murine Norovirus RNA-dependent RNA-polymerase mimicking two RNA stacking bases. Febs Lett. 2014 588 1720 1725 4R9T 25447524 L-ficolin complexed to sulphates 2014-09-08 2014-11-05 Laffly, E.,Lacroix, M.,Martin, L.,Vassal-Stermann, E.,Thielens, N.M.,Gaboriaud, C. 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Structure 2014 22 1582 0 4CDH 25450767 Crystallographic structure of the Human Igg1 alpha 2-6 sialilated Fc-Fragment 2013-10-31 2014-11-12 Silva-Martin, N.,Bartual, S.G.,Rodriguez, A.,Ramirez, E.,Chacon, P.,Anthony, R.M.,Park, C.G.,Hermoso, J.A. Structural Basis for Selective Recognition of Endogenous and Microbial Polysaccharides by Macrophage Receptor Sign-R1 Structure 2014 22 1595 0 4CE8 Perdeuterated Pseudomonas aeruginosa Lectin II complex with hydrogenated L-Fucose and Calcium 2013-11-10 2014-11-12 Cuypers, M.G.,Mossou, E.,Mitchell, E.P.,Russi, S.,Pokorna, M.,Wimmerova, M.,Imberty, A.,Mcsweeney, S.,Haertlein, M.,Forsyth, V.T. Perdeuterated Pseudomonas Aeruginosa Lectin II Complex with Hydrogenated L Fucose and Calcium To be Published 0 0 0 0 4PVL 25485123 X-ray structure of human transthyretin (TTR) at room temperature to 1.9A resolution 2014-03-18 2014-11-12 Haupt, M.,Blakeley, M.P.,Fisher, S.J.,Mason, S.A.,Cooper, J.B.,Mitchell, E.P.,Forsyth, V.T. 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Nature 2014 516 361 366 4WSB 25409151 Bat Influenza A polymerase with bound vRNA promoter 2014-10-26 2014-11-19 Reich, S.,Guilligay, D.,Pflug, A.,Malet, H.,Berger, I.,Crepin, T.,Hart, D.,Lunardi, T.,Nanao, M.,Ruigrok, R.W.,Cusack, S. Structural insight into cap-snatching and RNA synthesis by influenza polymerase. Nature 2014 516 361 366 4KUO 25887755 A superfast recovering full-length LOV protein from the marine phototrophic bacterium Dinoroseobacter shibae (Photoexcited state) 2013-05-22 2014-11-26 Endres, S.,Granzin, J.,Circolone, F.,Stadler, A.,Krauss, U.,Drepper, T.,Svensson, V.,Knieps-Grunhagen, E.,Wirtz, A.,Cousin, A.,Tielen, P.,Willbold, D.,Jaeger, K.E.,Batra-Safferling, R. Structure and function of a short LOV protein from the marine phototrophic bacterium Dinoroseobacter shibae. BMC Microbiol 2015 15 30 30 4P9E 25404739 Crystal structure of dCMP deaminase from the cyanophage S-TIM5 in apo form 2014-04-03 2014-11-26 Marx, A.,Alian, A. The First Crystal Structure of a dTTP-bound Deoxycytidylate Deaminase Validates and Details the Allosteric-Inhibitor Binding Site. J.Biol.Chem. 2015 290 682 690 4TW7 25436518 The Fk1 domain of FKBP51 in complex with iFit4 2014-06-30 2014-11-26 Gaali, S.,Kirschner, A.,Cuboni, S.,Hartmann, J.,Kozany, C.,Balsevich, G.,Namendorf, C.,Fernandez-Vizarra, P.,Sippel, C.,Zannas, A.S.,Draenert, R.,Binder, E.B.,Almeida, O.F.,Ruhter, G.,Uhr, M.,Schmidt, M.V.,Touma, C.,Bracher, A.,Hausch, F. Selective inhibitors of the FK506-binding protein 51 by induced fit. 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FEBS J. 2016 283 305 0 5D6H 26587649 Crystal structure of CsuC-CsuA/B chaperone-major subunit pre-assembly complex from Csu biofilm-mediating pili of Acinetobacter baumannii 2015-08-12 2015-11-04 Pakharukova, N.,Garnett, J.A.,Tuittila, M.,Paavilainen, S.,Diallo, M.,Xu, Y.,Matthews, S.J.,Zavialov, A.V. Structural Insight into Archaic and Alternative Chaperone-Usher Pathways Reveals a Novel Mechanism of Pilus Biogenesis. Plos Pathog. 2015 11 0 0 4ZRG 26510463 Visual arrestin mutant - R175E 2015-05-12 2015-11-11 Granzin, J.,Stadler, A.,Cousin, A.,Schlesinger, R.,Batra-Safferling, R. Structural evidence for the role of polar core residue Arg175 in arrestin activation. Sci Rep 2015 5 15808 15808 5A3Y 26527148 SAD structure of Thermolysin obtained by multi crystal data collection 2015-06-04 2015-11-11 Zander, U.,Bourenkov, G.,Popov, A.N.,De Sanctis, D.,Svensson, O.,Mccarthy, A.A.,Round, E.,Gordeliy, V.,Mueller-Dieckmann, C.,Leonard, G.A. 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Acta Crystallogr.,Sect.D 2015 71 2328 0 5CSI 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 4RMQ 26625273 Crystal structure of the D59N Beta-2 Microglobulin mutant 2014-10-22 2015-11-18 de Rosa, M.,Barbiroli, A.,Giorgetti, S.,Mangione, P.P.,Bolognesi, M.,Ricagno, S. Decoding the Structural Bases of D76N 2-Microglobulin High Amyloidogenicity through Crystallography and Asn-Scan Mutagenesis. Plos One 2015 10 0 0 4RMR 26625273 Crystal structure of the D38N Beta-2 Microglobulin mutant 2014-10-22 2015-11-18 de Rosa, M.,Barbiroli, A.,Giorgetti, S.,Mangione, P.P.,Bolognesi, M.,Ricagno, S. Decoding the Structural Bases of D76N 2-Microglobulin High Amyloidogenicity through Crystallography and Asn-Scan Mutagenesis. Plos One 2015 10 0 0 4RMS 26625273 Crystal structure of the D53N Beta-2 Microglobulin mutant 2014-10-22 2015-11-18 de Rosa, M.,Barbiroli, A.,Giorgetti, S.,Mangione, P.P.,Bolognesi, M.,Ricagno, S. Decoding the Structural Bases of D76N 2-Microglobulin High Amyloidogenicity through Crystallography and Asn-Scan Mutagenesis. Plos One 2015 10 0 0 4RMT 26625273 Crystal structure of the D98N Beta-2 Microglobulin mutant 2014-10-22 2015-11-18 de Rosa, M.,Barbiroli, A.,Giorgetti, S.,Mangione, P.P.,Bolognesi, M.,Ricagno, S. Decoding the Structural Bases of D76N 2-Microglobulin High Amyloidogenicity through Crystallography and Asn-Scan Mutagenesis. Plos One 2015 10 0 0 4RMV 29695721 Crystal structure of the D76H Beta-2 Microglobulin mutant 2014-10-22 2015-11-18 Le Marchand, T.,de Rosa, M.,Salvi, N.,Sala, B.M.,Andreas, L.B.,Barbet-Massin, E.,Sormanni, P.,Barbiroli, A.,Porcari, R.,Sousa Mota, C.,de Sanctis, D.,Bolognesi, M.,Emsley, L.,Bellotti, V.,Blackledge, M.,Camilloni, C.,Pintacuda, G.,Ricagno, S. Conformational dynamics in crystals reveal the molecular bases for D76N beta-2 microglobulin aggregation propensity. Nat Commun 2018 9 1658 1658 5A4P 26555268 Structure of UBE2Z provides functional insight into specificity in the FAT10 conjugation machinery 2015-06-11 2015-11-18 Schelpe, J.,Monte, D.,Dewitte, F.,Sixma, T.K.,Rucktooa, P. 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Nat Commun 2015 6 10050 10050 5A24 26627834 Crystal structure of Dionain-1, the major endopeptidase in the Venus flytrap digestive juice 2015-05-12 2015-12-09 Risor, M.W.,Thomsen, L.R.,Sanggaard, K.W.,Nielsen, T.A.,Thogersen, I.B.,Lukassen, M.V.,Rossen, L.,Garcia-Ferrer, I.,Guevara, T.,Scavenius, C.,Meinjohanns, E.,Gomis-Ruth, F.X.,Enghild, J.J. Enzymatic and Structural Characterization of the Major Endopeptidase in the Venus Flytrap Digestion Fluid. J.Biol.Chem. 2016 291 2271 0 5A88 26627660 Crystal structure of the riboflavin kinase module of FAD synthetase from Corynebacterium ammoniagenes in complex with ADP 2015-07-13 2015-12-09 Herguedas, B.,Lans, I.,Sebastian, M.,Hermoso, J.A.,Martinez-Julvez, M.,Medina, M. Structural Insights Into the Synthesis of Fmn in Prokaryotic Organisms. Acta Crystallogr.,Sect.D 2015 71 2526 0 5E6T 26599362 Crystal structure of bovine norovirus P domain 2015-10-10 2015-12-09 Singh, B.K.,Koromyslova, A.,Hansman, G.S. Structural analysis of bovine norovirus protruding domain. Virology 2015 487 296 301 5ACC 26407012 A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models 2015-08-15 2015-12-16 De Savi, C.,Bradbury, R.H.,Rabow, A.A.,Norman, R.A.,De Almeida, C.,Andrews, D.M.,Ballard, P.,Buttar, D.,Callis, R.J.,Currie, G.S.,Curwen, J.O.,Davies, C.D.,Donald, C.S.,Feron, L.J.L.,Gingell, H.,Glossop, S.C.,Hayter, B.R.,Hussain, S.,Karoutchi, G.,Lamont, S.G.,Macfaul, P.,Moss, T.A.,Pearson, S.E.,Tonge, M.,Walker, G.E.,Weir, H.M.,Wilson, Z. Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J.Med.Chem. 2015 58 8128 0 5CDO 26640131 3.15A structure of QPT-1 with S.aureus DNA gyrase and DNA 2015-07-04 2015-12-16 Chan, P.F.,Srikannathasan, V.,Huang, J.,Cui, H.,Fosberry, A.P.,Gu, M.,Hann, M.M.,Hibbs, M.,Homes, P.,Ingraham, K.,Pizzollo, J.,Shen, C.,Shillings, A.J.,Spitzfaden, C.E.,Tanner, R.,Theobald, A.J.,Stavenger, R.A.,Bax, B.D.,Gwynn, M.N. Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin. Nat Commun 2015 6 10048 10048 5CDP 26640131 2.45A structure of etoposide with S.aureus DNA gyrase and DNA 2015-07-04 2015-12-16 Chan, P.F.,Srikannathasan, V.,Huang, J.,Cui, H.,Fosberry, A.P.,Gu, M.,Hann, M.M.,Hibbs, M.,Homes, P.,Ingraham, K.,Pizzollo, J.,Shen, C.,Shillings, A.J.,Spitzfaden, C.E.,Tanner, R.,Theobald, A.J.,Stavenger, R.A.,Bax, B.D.,Gwynn, M.N. Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin. Nat Commun 2015 6 10048 10048 5CDQ 26640131 2.95A structure of Moxifloxacin with S.aureus DNA gyrase and DNA 2015-07-04 2015-12-16 Chan, P.F.,Srikannathasan, V.,Huang, J.,Cui, H.,Fosberry, A.P.,Gu, M.,Hann, M.M.,Hibbs, M.,Homes, P.,Ingraham, K.,Pizzollo, J.,Shen, C.,Shillings, A.J.,Spitzfaden, C.E.,Tanner, R.,Theobald, A.J.,Stavenger, R.A.,Bax, B.D.,Gwynn, M.N. Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin. Nat Commun 2015 6 10048 10048 5CVR 26665177 Crystal structure of FNR of A. fischeri in a partially degraded form 2015-07-27 2015-12-16 Volbeda, A.,Darnault, C.,Renoux, O.,Nicolet, Y.,Fontecilla-Camps, J.C. The crystal structure of the global anaerobic transcriptional regulator FNR explains its extremely fine-tuned monomer-dimer equilibrium. Sci Adv 2015 1 0 0 5F2V 26460002 Crystal structure of the small alarmone synthethase 1 from Bacillus subtilis bound to AMPCPP 2015-12-02 2015-12-16 Steinchen, W.,Schuhmacher, J.S.,Altegoer, F.,Fage, C.D.,Srinivasan, V.,Linne, U.,Marahiel, M.A.,Bange, G. Catalytic mechanism and allosteric regulation of an oligomeric (p)ppGpp synthetase by an alarmone. Proc.Natl.Acad.Sci.USA 2015 112 13348 13353 4WKZ Complex of autonomous ScaG cohesin CohG and X-doc domains 2014-10-05 2015-12-23 Voronov-Goldman, M.,Lamed, R.,Bayer, E.A.,Yaniv, O.,Shimon, L.J.W. Complex of autonomous ScaG cohesin CohG and X-doc domains To Be Published 0 0 0 0 5BX0 26637553 An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery 2015-06-08 2015-12-23 Linke, P.,Amaning, K.,Maschberger, M.,Vallee, F.,Steier, V.,Baaske, P.,Duhr, S.,Breitsprecher, D.,Rak, A. An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery. J Biomol Screen 2016 21 414 421 5FIU 26642178 Binding and structural studies of a 5,5-difluoromethyl adenosine nucleoside with the fluorinase enzyme 2015-10-02 2015-12-23 Thompson, S.,Mcmahon, S.A.,Naismith, J.H.,O'Hagan, D. Exploration of a Potential Difluoromethyl-Nucleoside Substrate with the Fluorinase Enzyme. Bioorg.Chem. 2015 64 37 0 5FPO 26655740 Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site. 2015-12-02 2015-12-23 Ludlow, R.F.,Verdonk, M.L.,Saini, H.K.,Tickle, I.J.,Jhoti, H. Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA 2015 112 15910 0 5FPT 26655740 Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site. 2015-12-02 2015-12-23 Ludlow, R.F.,Verdonk, M.L.,Saini, H.K.,Tickle, I.J.,Jhoti, H. Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA 2015 112 15910 0 5FPY 26655740 Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site. 2015-12-03 2015-12-23 Ludlow, R.F.,Verdonk, M.L.,Saini, H.K.,Tickle, I.J.,Jhoti, H. Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA 2015 112 15910 0 4D7K 26913589 Crystal structure of N,N-8-amino-8-demethyl-D-riboflavin dimethyltransferase (RosA) from Streptomyces davawensis 2014-11-25 2016-01-13 Tongsook, C.,Uhl, M.K.,Jankowitsch, F.,Mack, M.,Gruber, K.,Macheroux, P. 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J.Med.Chem. 2015 58 9680 9696 5D6E 26686773 Structure of human methionine aminopeptidase 2 with covalent spiroepoxytriazole inhibitor (-)-31b 2015-08-12 2016-01-13 Morgen, M.,Jost, C.,Malz, M.,Janowski, R.,Niessing, D.,Klein, C.D.,Gunkel, N.,Miller, A.K. Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity. Acs Chem.Biol. 2016 11 1001 1011 5FN0 26752518 Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex with GSK180 2015-11-10 2016-01-13 Mole, D.J.,Webster, S.P.,Uings, I.,Zheng, X.,Binnie, M.,Wilson, K.,Hutchinson, J.P.,Mirguet, O.,Walker, A.,Beaufils, B.,Ancellin, N.,Trottet, L.,Beneton, V.,Mowat, C.G.,Wilkinson, M.,Rowland, P.,Haslam, C.,Mcbride, A.,Homer, N.Z.,Baily, J.E.,Sharp, M.G.,Garden, O.J.,Hughes, J.,Howie, S.E.,Holmes, D.S.,Liddle, J.,Iredale, J.P. Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis. Nat.Med. (N.Y.) 2016 22 202 0 4D3X The structure of mature legumain from chinese hamster. 2014-10-24 2016-01-20 Li, W.,Damme, M.,Buessow, K.,Grimm, I.,Van Den Heuvel, J.,Heinz, D.W.,Krausze, J. A Detailed Look Into Chinese Hamster Legumain Active Site Structure and Exploration of its Function To be Published 0 0 0 0 4D76 Human FXIa in complex with small molecule inhibitors. 2014-11-20 2016-01-20 Jacso, T.,Ullah, V.,Sandmark, J.,Oster, L.,Redzick, A.,Borjesson, U.,Olsson, T.,Akerud, T. From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd). To be Published 0 0 0 0 4D7F Human FXIa in complex with small molecule inhibitors. 2014-11-24 2016-01-20 Jacso, T.,Ullah, V.,Sandmark, J.,Oster, L.,Redzick, A.,Borjesson, U.,Olsson, T.,Akerud, T. From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd). 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Multiple mechanisms render Erk proteins MEK-independent To be Published 0 0 0 0 4XQ9 26776105 Crystal Structure of the Homospermidine Synthase (HSS) from Blastochloris viridis in Complex with NAD 2015-01-19 2016-01-27 Krossa, S.,Faust, A.,Ober, D.,Scheidig, A.J. Comprehensive Structural Characterization of the Bacterial Homospermidine Synthase-an Essential Enzyme of the Polyamine Metabolism. Sci Rep 2016 6 19501 19501 4Y0W 26768361 YeaZ from Pseudomonas aeruginosa 2015-02-06 2016-01-27 Vecchietti, D.,Ferrara, S.,Rusmini, R.,Macchi, R.,Milani, M.,Bertoni, G. Crystal structure of YeaZ from Pseudomonas aeruginosa. Biochem.Biophys.Res.Commun. 2016 470 460 465 5A5C 26785044 Structure of an engineered neuronal LRRTM2 adhesion molecule 2015-06-17 2016-02-03 Paatero, A.,Rosti, K.,Shkumatov, A.V.,Sele, C.,Brunello, C.,Kysenius, K.,Singha, P.,Jokinen, V.,Huttunen, H.,Kajander, T. Crystal Structure of an Engineered Lrrtm2 Synaptic Adhesion Molecule and a Model for Neurexin Binding. Biochemistry 2016 55 914 0 5C4L 26802312 Conformational alternate of sisomicin in complex with APH(2"")-IVa 2015-06-18 2016-02-03 Kaplan, E.,Guichou, J.F.,Chaloin, L.,Kunzelmann, S.,Leban, N.,Serpersu, E.H.,Lionne, C. Aminoglycoside binding and catalysis specificity of aminoglycoside 2-phosphotransferase IVa: A thermodynamic, structural and kinetic study. Biochim.Biophys.Acta 2016 1860 802 813 5C6M 26783049 Crystal structure of deoxyribose-phosphate aldolase from Shewanella halifaxensis 2015-06-23 2016-02-03 Dick, M.,Weiergraber, O.H.,Classen, T.,Bisterfeld, C.,Bramski, J.,Gohlke, H.,Pietruszka, J. Trading off stability against activity in extremophilic aldolases. Sci Rep 2016 6 17908 17908 5ANN 26823463 Structure of fructofuranosidase from Xanthophyllomyces dendrorhous 2015-09-07 2016-02-10 Ramirez-Escudero, M.,Gimeno-Perez, M.,Gonzalez, B.,Linde, D.,Merdzo, Z.,Fernandez-Lobato, M.,Sanz-Aparicio, J. 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Embo J. 2016 35 1133 0 5FTQ 27003761 Crystal structure of the ALK kinase domain in complex with Cmpd 17 2016-01-14 2016-04-06 Menichincheri, M.,Ardini, E.,Magnaghi, P.,Avanzi, N.,Banfi, P.,Bossi, R.T.,Buffa, L.,Canevari, G.,Ceriani, L.,Colombo, M.,Corti, L.,Donati, D.,Fasolini, M.,Felder, E.R.,Fiorelli, C.,Fiorentini, F.,Galvani, A.,Isacchi, A.,Borgia, A.L.,Marchionni, C.,Nesi, M.,Orrenius, C.,Panzeri, A.,Pesenti, E.,Rusconi, L.,Saccardo, B.M.,Vanotti, E.,Perrone, E.,Orsini, P. Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor. J.Med.Chem. 2016 59 3392 0 5FYD 27006087 Structural and biochemical insights into 7beta-hydroxysteroid dehydrogenase stereoselectivity 2016-03-07 2016-04-06 Savino, S.,Ferrandi, E.E.,Forneris, F.,Rovida, S.,Riva, S.,Monti, D.,Mattevi, A. 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Mol.Microbiol. 2016 101 954 967 4RPB 27303720 Crystal Structure of P Domain of Snow Mountain Norovirus 2014-10-30 2016-06-22 Singh, B.K.,Leuthold, M.M.,Hansman, G.S. Structural Constraints on Human Norovirus Binding to Histo-Blood Group Antigens. Msphere 2016 1 0 0 5IKX 27016206 Crystal structure of the alpha-esterase-7 carboxyl esterase (dimer), E3, from Lucilia cuprina 2016-03-04 2016-06-22 Fraser, N.J.,Liu, J.W.,Mabbitt, P.D.,Correy, G.J.,Coppin, C.W.,Lethier, M.,Perugini, M.A.,Murphy, J.M.,Oakeshott, J.G.,Weik, M.,Jackson, C.J. Evolution of Protein Quaternary Structure in Response to Selective Pressure for Increased Thermostability. J.Mol.Biol. 2016 428 2359 2371 5JKN 27292798 Crystal structure of deubiquitinase MINDY-1 2016-04-26 2016-06-22 Abdul Rehman, S.A.,Kristariyanto, Y.A.,Choi, S.Y.,Nkosi, P.J.,Weidlich, S.,Labib, K.,Hofmann, K.,Kulathu, Y. MINDY-1 Is a Member of an Evolutionarily Conserved and Structurally Distinct New Family of Deubiquitinating Enzymes. Mol.Cell 2016 63 146 155 4YDP Crystal structure of N-terminal PDZ domain of ZASP in complex with myotilin C-terminal peptide. 2015-02-22 2016-06-29 Grishkovskaya, I.,Onipe, A.,Kontaxis, G.,Djinovic-Carugo, K. Crystal structure of N-terminal PDZ domain of ZASP in complex with myotilin C-terminal peptide. To Be Published 0 0 0 0 4ZNX 27599862 Crystal structure of the Fyn-SH3 domain in complex with the high affinity peptide APP12 2015-05-05 2016-06-29 Camara-Artigas, A.,Ortiz-Salmeron, E.,Andujar-Sanchez, M.,Bacarizo, J.,Martin-Garcia, J.M. The role of water molecules in the binding of class I and II peptides to the SH3 domain of the Fyn tyrosine kinase. Acta Crystallogr.,Sect.F 2016 72 707 712 4ZNY Structure of the human TSG101-UEV Domain in complex with the PTAP motif of the p19 gag protein of the Human T-cell Leukemia type I virus 2015-05-05 2016-06-29 Camara-Artigas, A.,Bacarizo, J. Structure of the human TSG101-UEV Domain in complex with the PTAP motif of the p19 gag protein of the Human T-cell Leukemia type I virus to be published 0 0 0 0 5IZE 27304209 Hantaan virus L protein cap-snatching endonuclease 2016-03-25 2016-06-29 Reguera, J.,Gerlach, P.,Rosenthal, M.,Gaudon, S.,Coscia, F.,Gunther, S.,Cusack, S. Comparative Structural and Functional Analysis of Bunyavirus and Arenavirus Cap-Snatching Endonucleases. Plos Pathog. 2016 12 0 0 5CN3 27311939 X-ray structure of wild-type TTR at 1.30A resolution 2015-07-17 2016-07-06 Yee, A.W.,Moulin, M.,Breteau, N.,Haertlein, M.,Mitchell, E.P.,Cooper, J.B.,Boeri Erba, E.,Forsyth, V.T. Impact of Deuteration on the Assembly Kinetics of Transthyretin Monitored by Native Mass Spectrometry and Implications for Amyloidoses. Angew.Chem.Int.Ed.Engl. 2016 55 9292 9296 5CNH 27311939 X-ray structure of perdeuterated wild-type TTR at 1.42A resolution 2015-07-17 2016-07-06 Yee, A.W.,Moulin, M.,Breteau, N.,Haertlein, M.,Mitchell, E.P.,Cooper, J.B.,Boeri Erba, E.,Forsyth, V.T. Impact of Deuteration on the Assembly Kinetics of Transthyretin Monitored by Native Mass Spectrometry and Implications for Amyloidoses. Angew.Chem.Int.Ed.Engl. 2016 55 9292 9296 5G4R 27326325 BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2- methoxybenzamide 2016-05-16 2016-07-06 Bamborough, P.,Barnett, H.A.,Becher, I.,Bird, M.J.,Chung, C.,Craggs, P.D.,Demont, E.H.,Diallo, H.,Fallon, D.J.,Gordon, L.J.,Grandi, P.,Hobbs, C.I.,Hooper-Greenhill, E.,Jones, E.J.,Law, R.P.,Le Gall, A.,Lugo, D.,Michon, A.,Mitchell, D.J.,Prinjha, R.K.,Sheppard, R.J.,Watson, A.J.B.,Watson, R.J. Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain. Acs Med.Chem.Lett. 2016 7 552 0 5IKG Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase 2016-03-03 2016-07-13 Linde, D.,Canellas, M.,Davo-Siguero, I.,Romero, A.,Lucas, F.,Ruiz-Duenas, F.J.,Guallar, V.,Martinez, A.T. Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase Catalysis Science And Technolo 2016 6 6277 6285 5JS6 27362750 Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD. 2016-05-07 2016-07-13 Bertoletti, N.,Braun, F.,Lepage, M.,Moller, G.,Adamski, J.,Heine, A.,Klebe, G.,Marchais-Oberwinkler, S. New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. J.Med.Chem. 2016 59 6961 6967 5JSF 27362750 Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD. 2016-05-08 2016-07-13 Bertoletti, N.,Braun, F.,Lepage, M.,Moller, G.,Adamski, J.,Heine, A.,Klebe, G.,Marchais-Oberwinkler, S. New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. J.Med.Chem. 2016 59 6961 6967 5JU6 27377383 Structural and Functional Studies of Glycoside Hydrolase Family 3 beta-Glucosidase Cel3A from the Moderately Thermophilic Fungus Rasamsonia emersonii 2016-05-10 2016-07-13 Gudmundsson, M.,Hansson, H.,Karkehabadi, S.,Larsson, A.,Stals, I.,Kim, S.,Sunux, S.,Fujdala, M.,Larenas, E.,Kaper, T.,Sandgren, M. Structural and functional studies of the glycoside hydrolase family 3 beta-glucosidase Cel3A from the moderately thermophilic fungus Rasamsonia emersonii. Acta Crystallogr D Struct Biol 2016 72 860 870 5CDB 26865223 Structure of the complex of a bimolecular human telomeric DNA with a 13-diphenylalkyl Berberine derivative 2015-07-03 2016-07-20 Ferraroni, M.,Bazzicalupi, C.,Papi, F.,Fiorillo, G.,Guaman-Ortiz, L.M.,Nocentini, A.,Scovassi, A.I.,Lombardi, P.,Gratteri, P. Solution and Solid-State Analysis of Binding of 13-Substituted Berberine Analogues to Human Telomeric G-quadruplexes. Chem Asian J 2016 11 1107 1115 5BOK Ferredoxin component of 3-nitrotoluene dioxygenase from Diaphorobacter sp. strain DS2 2015-05-27 2016-07-27 Ramaswamy, S.,Kumari, A.,Singh, D.,Qurunath, R. Ferredoxin component of 3-nitrotoluene dioxygenase from Diaphorobacter sp. strain DS2 To Be Published 0 0 0 0 5CLX X-ray structure of perdeuterated TTR mutant - S52P at 1.28A resolution 2015-07-16 2016-07-27 Yee, A.W.,Moulin, M.,Mossou, E.,Haertlein, M.,Mitchell, E.P.,Cooper, J.B.,Forsyth, V.T. X-ray structure of perdeuterated TTR mutant - S52P at 1.28A resolution To Be Published 0 0 0 0 5CLY X-ray structure of TTR mutant - S52P at 1.23A resolution 2015-07-16 2016-07-27 Yee, A.W.,Moulin, M.,Mossou, E.,Haertlein, M.,Mitchell, E.P.,Cooper, J.B.,Forsyth, V.T. X-ray structure of TTR mutant - S52P at 1.23A resolution To Be Published 0 0 0 0 5CLZ X-ray structure of TTR mutant - T119M at 1.22A resolution 2015-07-16 2016-07-27 Yee, A.W.,Moulin, M.,Mossou, E.,Cooper, J.B.,Mitchell, E.P.,Haertlein, M.,Forsyth, V.T. X-ray structure of TTR mutant - T119M at 1.22A resolution To Be Published 0 0 0 0 5CM1 X-ray structure of perdeuterated TTR mutant - T119M at 1.22A 2015-07-16 2016-07-27 Yee, A.W.,Moulin, M.,Mossou, E.,Haertlein, M.,Mitchell, E.P.,Cooper, J.B.,Forsyth, V.T. X-ray structure of perdeuterated TTR mutant - T119M at 1.22A To Be Published 0 0 0 0 5G2Q 27428867 The crystal structure of a S-selective transaminase from Arthrobacter sp. with alanine bound 2016-04-12 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 5HAF 27425412 Structure of Salmonella enterica effector protein SseL 2015-12-30 2016-07-27 Pruneda, J.N.,Durkin, C.H.,Geurink, P.P.,Ovaa, H.,Santhanam, B.,Holden, D.W.,Komander, D. The Molecular Basis for Ubiquitin and Ubiquitin-like Specificities in Bacterial Effector Proteases. Mol.Cell 2016 63 261 276 5K5E 27405689 Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening 2016-05-23 2016-07-27 Dighe, S.N.,Deora, G.S.,De la Mora, E.,Nachon, F.,Chan, S.,Parat, M.O.,Brazzolotto, X.,Ross, B.P. Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening. J.Med.Chem. 2016 59 7683 7689 5L72 27429068 PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide 2016-06-01 2016-07-27 Amour, A.,Barton, N.,Cooper, A.W.,Inglis, G.,Jamieson, C.,Luscombe, C.N.,Morrell, J.,Peace, S.,Perez, D.,Rowland, P.,Tame, C.,Uddin, S.,Vitulli, G.,Wellaway, N. Evolution of a Novel, Orally Bioavailable Series of PI3K delta Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease. J.Med.Chem. 2016 59 7239 7251 5FOG 27431220 Crystal structure of hte Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of norvaline (Nv2AA) 2015-11-20 2016-08-03 Palencia, A.,Liu, R.,Lukarska, M.,Gut, J.,Bougdour, A.,Touquet, B.,Wang, E.,Li, X.,Alley, M.R.K.,Freund, Y.R.,Rosenthal, P.J.,Hakimi, M.,Cusack, S. Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother. 2016 60 5817 0 5G2E 27225933 Structure of the Nap1 H2A H2B complex 2016-04-07 2016-08-03 Aguilar-Gurrieri, C.,Larabi, A.,Vinayachandran, V.,Patel, N.A.,Yen, K.,Reja, R.,Ebong, I.,Schoehn, G.,Robinson, C.V.,Pugh, B.F.,Panne, D. Structural Evidence for Nap1-Dependent H2A-H2B Deposition and Nucleosome Assembly. Embo J. 2016 35 1465 0 5G44 27432277 Ligand complex of RORg LBD 2016-05-04 2016-08-03 Xue, Y.,Guo, H.,Hillertz, P. Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem 2016 11 1881 0 5G45 27432277 Ligand complex of RORg LBD 2016-05-04 2016-08-03 Xue, Y.,Guo, H.,Hillertz, P. Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem 2016 11 1881 0 5HIU 27493206 Structure of the TSC2 N-terminus 2016-01-12 2016-08-10 Zech, R.,Kiontke, S.,Mueller, U.,Oeckinghaus, A.,Kummel, D. Structure of the Tuberous Sclerosis Complex 2 (TSC2) N Terminus Provides Insight into Complex Assembly and Tuberous Sclerosis Pathogenesis. J.Biol.Chem. 2016 291 20008 20020 5IR4 27500637 Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group C2221 at 1.48 A resolution 2016-03-12 2016-08-10 Banthiya, S.,Kalms, J.,Galemou Yoga, E.,Ivanov, I.,Carpena, X.,Hamberg, M.,Kuhn, H.,Scheerer, P. Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa. Biochim.Biophys.Acta 2016 1861 1681 1692 5IR5 27500637 Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group P21212 at 1.9 A resolution 2016-03-12 2016-08-10 Banthiya, S.,Kalms, J.,Galemou Yoga, E.,Ivanov, I.,Carpena, X.,Hamberg, M.,Kuhn, H.,Scheerer, P. Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa. Biochim.Biophys.Acta 2016 1861 1681 1692 5JTW 27599733 Crystal structure of complement C4b re-refined using iMDFF 2016-05-09 2016-08-10 Croll, T.I.,Andersen, G.R. Re-evaluation of low-resolution crystal structures via interactive molecular-dynamics flexible fitting (iMDFF): a case study in complement C4. Acta Crystallogr D Struct Biol 2016 72 1006 1016 4ZCS 30046154 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase in complex with CDP-choline 2015-04-16 2016-08-17 Guca, E.,Nagy, G.N.,Hajdu, F.,Marton, L.,Izrael, R.,Hoh, F.,Yang, Y.,Vial, H.,Vertessy, B.G.,Guichou, J.F.,Cerdan, R. Structural determinants of the catalytic mechanism of Plasmodium CCT, a key enzyme of malaria lipid biosynthesis. Sci Rep 2018 8 11215 11215 5COL RIBOSOMAL PROTEIN L11 FROM METHANOCOCCUS JANNASCHII 2015-07-20 2016-08-17 Gabdulkhakov, A.G. CRYSTAL STRUCTURE OF RIBOSOMAL PROTEIN L11 FROM METHANOCOCCUS JANNASCHII To Be Published 0 0 0 0 5I7R 27379713 Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic acid] 2016-02-18 2016-08-17 Brunner, K.,Maric, S.,Reshma, R.S.,Almqvist, H.,Seashore-Ludlow, B.,Gustavsson, A.L.,Poyraz, O.,Yogeeswari, P.,Lundback, T.,Vallin, M.,Sriram, D.,Schnell, R.,Schneider, G. Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem. 2016 59 6848 6859 5IWC 27379713 Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] 2016-03-22 2016-08-17 Brunner, K.,Maric, S.,Reshma, R.S.,Almqvist, H.,Seashore-Ludlow, B.,Gustavsson, A.L.,Poyraz, O.,Yogeeswari, P.,Lundback, T.,Vallin, M.,Sriram, D.,Schnell, R.,Schneider, G. Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem. 2016 59 6848 6859 5D8H CRYSTAL STRUCTURE OF THE BASE OF THE RIBOSOMAL P STALK FROM METHANOCOCCUS JANNASCHII WITH ANTIBIOTIC THIOSTREPTON 2015-08-17 2016-08-24 Gabdulkhakov, A.G.,Mitroshin, I.V.,Garber, M.B. CRYSTAL STRUCTURE OF THE BASE OF THE RIBOSOMAL P STALK FROM METHANOCOCCUS JANNASCHII WITH ANTIBIOTIC THIOSTREPTON To Be Published 0 0 0 0 5DCP 28652603 Crystal structure of the human filamin B Ig-like domains 16-17 2015-08-24 2016-08-24 Seppala, J.,Bernardi, R.C.,Haataja, T.J.K.,Hellman, M.,Pentikainen, O.T.,Schulten, K.,Permi, P.,Ylanne, J.,Pentikainen, U. Skeletal Dysplasia Mutations Effect on Human Filamins' Structure and Mechanosensing. Sci Rep 2017 7 4218 4218 5JO0 27487410 Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese 2016-05-01 2016-08-24 Sooriyaarachchi, S.,Chofor, R.,Risseeuw, M.D.,Bergfors, T.,Pouyez, J.,Dowd, C.S.,Maes, L.,Wouters, J.,Jones, T.A.,Van Calenbergh, S.,Mowbray, S.L. Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem 2016 11 2024 2036 5DUQ 27818099 Active human c1-inhibitor in complex with dextran sulfate 2015-09-20 2016-08-31 Dijk, M.,Holkers, J.,Voskamp, P.,Giannetti, B.M.,Waterreus, W.J.,van Veen, H.A.,Pannu, N.S. How Dextran Sulfate Affects C1-inhibitor Activity: A Model for Polysaccharide Potentiation. Structure 2016 24 2182 2189 5HCA 27840680 Globular Domain of the Entamoeba histolytica calreticulin in complex with glucose 2016-01-04 2016-08-31 Moreau, C.,Cioci, G.,Iannello, M.,Laffly, E.,Chouquet, A.,Ferreira, A.,Thielens, N.M.,Gaboriaud, C. Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties. IUCrJ 2016 3 408 419 5IHE 27548043 D-family DNA polymerase - DP1 subunit (3'-5' proof-reading exonuclease) 2016-02-29 2016-08-31 Sauguet, L.,Raia, P.,Henneke, G.,Delarue, M. Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography. Nat Commun 2016 7 12227 12227 5IJL 27548043 D-family DNA polymerase - DP2 subunit (catalytic subunit) 2016-03-02 2016-08-31 Sauguet, L.,Raia, P.,Henneke, G.,Delarue, M. Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography. Nat Commun 2016 7 12227 12227 5L7O 27519423 X-ray structure of Triatoma virus empty capsid 2016-06-03 2016-08-31 Sanchez-Eugenia, R.,Durana, A.,Lopez-Marijuan, I.,Marti, G.A.,Guerin, D.M. X-ray structure of Triatoma virus empty capsid: insights into the mechanism of uncoating and RNA release in dicistroviruses. J.Gen.Virol. 2016 97 2769 2779 5LJ1 27530368 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one 2016-07-17 2016-08-31 Bamborough, P.,Chung, C.W.,Demont, E.H.,Furze, R.C.,Bannister, A.J.,Che, K.H.,Diallo, H.,Douault, C.,Grandi, P.,Kouzarides, T.,Michon, A.M.,Mitchell, D.J.,Prinjha, R.K.,Rau, C.,Robson, S.,Sheppard, R.J.,Upton, R.,Watson, R.J. A Chemical Probe for the ATAD2 Bromodomain. Angew.Chem.Int.Ed.Engl. 2016 55 11382 11386 5LJ2 27530368 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one 2016-07-17 2016-08-31 Bamborough, P.,Chung, C.W.,Demont, E.H.,Furze, R.C.,Bannister, A.J.,Che, K.H.,Diallo, H.,Douault, C.,Grandi, P.,Kouzarides, T.,Michon, A.M.,Mitchell, D.J.,Prinjha, R.K.,Rau, C.,Robson, S.,Sheppard, R.J.,Upton, R.,Watson, R.J. A Chemical Probe for the ATAD2 Bromodomain. Angew.Chem.Int.Ed.Engl. 2016 55 11382 11386 5LK5 27840680 Crystal structure of the globular domain of human calreticulin mutant D71K 2016-07-21 2016-08-31 Moreau, C.,Cioci, G.,Iannello, M.,Laffly, E.,Chouquet, A.,Ferreira, A.,Thielens, N.M.,Gaboriaud, C. Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties. IUCrJ 2016 3 408 419 4YZP 27032335 Crystal structure of a tri-modular GH5 (subfamily 4) endo-beta-1, 4-glucanase from Bacillus licheniformis 2015-03-25 2016-09-07 Liberato, M.V.,Silveira, R.L.,Prates, E.T.,de Araujo, E.A.,Pellegrini, V.O.,Camilo, C.M.,Kadowaki, M.A.,de O.Neto, M.,Popov, A.,Skaf, M.S.,Polikarpov, I. Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism. Sci Rep 2016 6 23473 23473 4YZT 27032335 Crystal structure of a tri-modular GH5 (subfamily 4) endo-beta-1, 4-glucanase from Bacillus licheniformis complexed with cellotetraose 2015-03-25 2016-09-07 Liberato, M.V.,Silveira, R.L.,Prates, E.T.,de Araujo, E.A.,Pellegrini, V.O.,Camilo, C.M.,Kadowaki, M.A.,de O.Neto, M.,Popov, A.,Skaf, M.S.,Polikarpov, I. Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism. Sci Rep 2016 6 23473 23473 4ZCQ 30046154 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase in complex with choline 2015-04-16 2016-09-14 Guca, E.,Nagy, G.N.,Hajdu, F.,Marton, L.,Izrael, R.,Hoh, F.,Yang, Y.,Vial, H.,Vertessy, B.G.,Guichou, J.F.,Cerdan, R. Structural determinants of the catalytic mechanism of Plasmodium CCT, a key enzyme of malaria lipid biosynthesis. Sci Rep 2018 8 11215 11215 4ZCR 30046154 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase in complex with phosphocholine 2015-04-16 2016-09-14 Guca, E.,Nagy, G.N.,Hajdu, F.,Marton, L.,Izrael, R.,Hoh, F.,Yang, Y.,Vial, H.,Vertessy, B.G.,Guichou, J.F.,Cerdan, R. Structural determinants of the catalytic mechanism of Plasmodium CCT, a key enzyme of malaria lipid biosynthesis. 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ChemMedChem 2017 12 50 65 5LXQ 27899452 Structure of PRL-1 in complex with the Bateman domain of CNNM2 2016-09-22 2016-12-07 Gimenez-Mascarell, P.,Oyenarte, I.,Hardy, S.,Breiderhoff, T.,Stuiver, M.,Kostantin, E.,Diercks, T.,Pey, A.L.,Ereno-Orbea, J.,Martinez-Chantar, M.L.,Khalaf-Nazzal, R.,Claverie-Martin, F.,Muller, D.,Tremblay, M.L.,Martinez-Cruz, L.A. Structural Basis of the Oncogenic Interaction of Phosphatase PRL-1 with the Magnesium Transporter CNNM2. J. Biol. Chem. 2017 292 786 801 5M72 27899666 Structure of the human SRP68-72 protein-binding domain complex 2016-10-26 2016-12-07 Becker, M.M.,Lapouge, K.,Segnitz, B.,Wild, K.,Sinning, I. Structures of human SRP72 complexes provide insights into SRP RNA remodeling and ribosome interaction. Nucleic Acids Res. 2017 45 470 481 5F75 Thiocyanate dehydrogenase from Thioalkalivibrio paradoxus 2015-12-07 2016-12-14 Tsallagov, S.I.,Polyakov, K.M.,Tikhonova, T.V.,Trofimov, A.A.,Shabalin, I.G.,Popov, A.N.,Popov, V.O. 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Sci Rep 2016 6 39004 39004 5K7H 27940564 Crystal structure of AibR in complex with the effector molecule isovaleryl coenzyme A 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 5L4H 27986812 X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with 5-(2-BROMO-ETHYL)-5-ETHYL-PYRIMIDINE-2,4,6-TRIONE (brominated barbiturate) 2016-05-25 2016-12-21 Fourati, Z.,Ruza, R.R.,Laverty, D.,Drege, E.,Delarue-Cochin, S.,Joseph, D.,Koehl, P.,Smart, T.,Delarue, M. Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State. J. Biol. 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Biol. 2017 13 265 267 5KVC 27999093 Thermostable mutant of halohydrin dehalogenase (HheC) 2016-07-14 2017-01-11 Arabnejad, H.,Dal Lago, M.,Jekel, P.A.,Floor, R.J.,Thunnissen, A.W.H.,Terwisscha van Scheltinga, A.C.,Wijma, H.J.,Janssen, D.B. A robust cosolvent-compatible halohydrin dehalogenase by computational library design. Protein Eng. Des. Sel. 2017 30 173 187 5MQ6 28010060 Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila 2016-12-20 2017-01-11 Furst, M.J.,Savino, S.,Dudek, H.M.,Gomez Castellanos, J.R.,Gutierrez de Souza, C.,Rovida, S.,Fraaije, M.W.,Mattevi, A. Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila: A Structurally Distinct Biocatalyst for Bulky Substrates. J. Am. Chem. Soc. 2017 139 627 630 5JBF 28065507 4,6-alpha-glucanotransferase GTFB (D1015N mutant) from Lactobacillus reuteri 121 complexed with maltopentaose 2016-04-13 2017-01-18 Bai, Y.,Gangoiti, J.,Dijkstra, B.W.,Dijkhuizen, L.,Pijning, T. Crystal Structure of 4,6-alpha-Glucanotransferase Supports Diet-Driven Evolution of GH70 Enzymes from alpha-Amylases in Oral Bacteria. Structure 2017 25 231 242 5LNV 28092359 Crystal structure of Arabidopsis thaliana Pdx1-I320 complex from multiple crystals 2016-08-06 2017-01-18 Rodrigues, M.J.,Windeisen, V.,Zhang, Y.,Guedez, G.,Weber, S.,Strohmeier, M.,Hanes, J.W.,Royant, A.,Evans, G.,Sinning, I.,Ealick, S.E.,Begley, T.P.,Tews, I. Lysine relay mechanism coordinates intermediate transfer in vitamin B6 biosynthesis. Nat. Chem. 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Biochemistry 2017 56 458 467 5LLW 28275738 Bacteriophytochrome activated diguanylyl cyclase from Idiomarina species A28L 2016-07-28 2017-03-15 Gourinchas, G.,Etzl, S.,Gobl, C.,Vide, U.,Madl, T.,Winkler, A. Long-range allosteric signaling in red light-regulated diguanylyl cyclases. Sci Adv 2017 3 0 0 5IRP 30977502 Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis 2016-03-14 2017-03-29 Bernardo-Garcia, N.,Sanchez-Murcia, P.A.,Espaillat, A.,Martinez-Caballero, S.,Cava, F.,Hermoso, J.A.,Gago, F. Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase. Org.Biomol.Chem. 2019 17 4350 4358 5LU8 28345579 CRYSTAL STRUCTURE OF YVAD-CMK BOUND HUMAN LEGUMAIN (AEP) IN COMPLEX WITH COMPOUND 11B 2016-09-08 2017-03-29 Zhang, Z.,Obianyo, O.,Dall, E.,Du, Y.,Fu, H.,Liu, X.,Kang, S.S.,Song, M.,Yu, S.P.,Cabrele, C.,Schubert, M.,Li, X.,Wang, J.Z.,Brandstetter, H.,Ye, K. 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ACS Chem Neurosci 2017 8 2056 2064 5LBD 27802305 Crystal structure of the N-domain of HMA6, a copper-transporting P-type ATPase 2016-06-15 2017-08-02 Mayerhofer, H.,Sautron, E.,Rolland, N.,Catty, P.,Seigneurin-Berny, D.,Pebay-Peyroula, E.,Ravaud, S. Structural Insights into the Nucleotide-Binding Domains of the P1B-type ATPases HMA6 and HMA8 from Arabidopsis thaliana. PLoS ONE 2016 11 0 0 5LC3 28751379 Xray structure of mouse FAM3C ILEI monomer 2016-06-19 2017-08-02 Jansson, A.M.,Csiszar, A.,Maier, J.,Nystrom, A.C.,Ax, E.,Johansson, P.,Schiavone, L.H. The interleukin-like epithelial-mesenchymal transition inducer ILEI exhibits a non-interleukin-like fold and is active as a domain-swapped dimer. J. Biol. Chem. 2017 292 15501 15511 5LGC 29107991 T48 deacetylase with substrate 2016-07-06 2017-08-02 Tuveng, T.R.,Rothweiler, U.,Udatha, G.,Vaaje-Kolstad, G.,Smalas, A.,Eijsink, V.G.H. Structure and function of a CE4 deacetylase isolated from a marine environment. PLoS ONE 2017 12 0 0 5LIQ The structure of C160S,C508S,C578S mutant of Nt.BspD6I nicking endonuclease at 0.185 nm resolution . 2016-07-15 2017-08-02 Kachalova, G.S.,Yunusova, A.K.,Popov, A.N.,Artyukh, R.I.,Perevyazova, T.A.,Bartunik, H.D.,Zheleznaya, L.A. Structural features of Cysteine residues mutation of the nicking endonuclease Nt.BspD6I. To Be Published 0 0 0 0 5LIZ The structure of Nt.BspD6I nicking endonuclease with all cysteines mutated by serine residues at 0.19 nm resolution . 2016-07-16 2017-08-02 Kachalova, G.S.,Yunusova, A.K.,Popov, A.N.,Artyukh, R.I.,Perevyazova, T.A.,Bartunik, H.D.,Zheleznaya, L.A. Structural features of Cysteine residues mutation of the nicking endonuclease Nt.BspD6I. To Be Published 0 0 0 0 5MOA 28736053 ABA RECEPTOR FROM TOMATO, SlPYL1 2016-12-14 2017-08-02 Moreno-Alvero, M.,Yunta, C.,Gonzalez-Guzman, M.,Lozano-Juste, J.,Benavente, J.L.,Arbona, V.,Menendez, M.,Martinez-Ripoll, M.,Infantes, L.,Gomez-Cadenas, A.,Rodriguez, P.L.,Albert, A. Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor. Mol Plant 2017 10 1250 1253 5MOB 28736053 ABA RECEPTOR FROM TOMATO, SlPYL1 2016-12-14 2017-08-02 Moreno-Alvero, M.,Yunta, C.,Gonzalez-Guzman, M.,Lozano-Juste, J.,Benavente, J.L.,Arbona, V.,Menendez, M.,Martinez-Ripoll, M.,Infantes, L.,Gomez-Cadenas, A.,Rodriguez, P.L.,Albert, A. Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor. Mol Plant 2017 10 1250 1253 5MY5 28724964 Tungstate binding protein - TupA - from Desulfovibrio alaskensis G20 2017-01-25 2017-08-02 Otrelo-Cardoso, A.R.,Nair, R.R.,Correia, M.A.S.,Cordeiro, R.S.C.,Panjkovich, A.,Svergun, D.I.,Santos-Silva, T.,Rivas, M.G. Highly selective tungstate transporter protein TupA from Desulfovibrio alaskensis G20. Sci Rep 2017 7 5798 5798 5NSJ 28736175 GP1 receptor-binding domain from Whitewater Arroyo mammarenavirus 2017-04-26 2017-08-02 Shimon, A.,Shani, O.,Diskin, R. 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U.S.A. 2017 114 9689 9694 5LPS tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one 2016-08-14 2017-08-30 Ehrmann, F.R.,Botzanowski, T.,Pfaffender, T.,Heine, A.,Diederich, F.,Sanglier-Cianferani, S.,Klebe, G. Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published 0 0 0 0 5OQ4 28829592 PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology 2017-08-10 2017-09-06 Beaufils, F.,Cmiljanovic, N.,Cmiljanovic, V.,Bohnacker, T.,Melone, A.,Marone, R.,Jackson, E.,Zhang, X.,Sele, A.,Borsari, C.,Mestan, J.,Hebeisen, P.,Hillmann, P.,Giese, B.,Zvelebil, M.,Fabbro, D.,Williams, R.L.,Rageot, D.,Wymann, M.P. 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology. J. Med. 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IUCrJ 2018 5 223 235 5NGB 28857471 X-Ray Diffraction Crystal Structure of the murine PI3K p110delta in complex with a pan inhibitor 2017-03-17 2017-09-13 Pirali, T.,Ciraolo, E.,Aprile, S.,Massarotti, A.,Berndt, A.,Griglio, A.,Serafini, M.,Mercalli, V.,Landoni, C.,Campa, C.C.,Margaria, J.P.,Silva, R.L.,Grosa, G.,Sorba, G.,Williams, R.,Hirsch, E.,Tron, G.C. Identification of a Potent Phosphoinositide 3-Kinase Pan Inhibitor Displaying a Strategic Carboxylic Acid Group and Development of Its Prodrugs. ChemMedChem 2017 12 1542 1554 5UE3 28860188 proMMP-9desFnII 2016-12-29 2017-09-13 Scannevin, R.H.,Alexander, R.,Haarlander, T.M.,Burke, S.L.,Singer, M.,Huo, C.,Zhang, Y.M.,Maguire, D.,Spurlino, J.,Deckman, I.,Carroll, K.I.,Lewandowski, F.,Devine, E.,Dzordzorme, K.,Tounge, B.,Milligan, C.,Bayoumy, S.,Williams, R.,Schalk-Hihi, C.,Leonard, K.,Jackson, P.,Todd, M.,Kuo, L.C.,Rhodes, K.J. Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem. 2017 292 17963 17974 5LT9 Ligand binding domain of Pseudomonas aeruginosa PAO1 amino acid chemoreceptors PctB in complex with L-Arg 2016-09-06 2017-09-20 Gavira, J.A.,Jimenez-Rico, M.,Pineda-Molina, E.,Krell, T. How Bacterial Chemoreceptors Evolve Novel Ligand Specificities Mbio 2020 0 0 0 5LTV LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECPETOR PCTC IN COMPLEX WITH GABA 2016-09-07 2017-09-20 Gavira, J.A.,Jimenez-Rico, M.,Pineda-Molina, E.,Krell, T. How Bacterial Chemoreceptors Evolve Novel Ligand Specificities Mbio 2020 0 0 0 5LTX LIGAND BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA PAO1 AMINO ACID CHEMORECEPTOR PCTA IN COMPLEX WITH L-MET 2016-09-07 2017-09-20 Gavira, J.A.,Jimenez-Rico, M.,Pineda-Molina, E.,Krell, T. How Bacterial Chemoreceptors Evolve Novel Ligand Specificities Mbio 2020 0 0 0 5MF2 29619195 Bacteriophage T5 distal tail protein pb9 co-crystallized with Tb-Xo4 2016-11-17 2017-09-20 Engilberge, S.,Riobe, F.,Di Pietro, S.,Lassalle, L.,Coquelle, N.,Arnaud, C.A.,Pitrat, D.,Mulatier, J.C.,Madern, D.,Breyton, C.,Maury, O.,Girard, E. Crystallophore: a versatile lanthanide complex for protein crystallography combining nucleating effects, phasing properties, and luminescence. Chem Sci 2017 8 5909 5917 5O2W 28900033 Extended catalytic domain of Hypocrea jecorina LPMO 9A. 2017-05-23 2017-09-20 Hansson, H.,Karkehabadi, S.,Mikkelsen, N.,Douglas, N.R.,Kim, S.,Lam, A.,Kaper, T.,Kelemen, B.,Meier, K.K.,Jones, S.M.,Solomon, E.I.,Sandgren, M. High-resolution structure of a lytic polysaccharide monooxygenase from Hypocrea jecorina reveals a predicted linker as an integral part of the catalytic domain. J. Biol. 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Structural Basis for EarP-Mediated Arginine Glycosylation of Translation Elongation Factor EF-P. MBio 2017 8 0 0 5OMN 29095961 GII.10 Vietnam 026 protruding domain in complex with Nanobody Nano-27 2017-08-01 2017-10-04 Koromyslova, A.D.,Hansman, G.S. Nanobodies targeting norovirus capsid reveal functional epitopes and potential mechanisms of neutralization. PLoS Pathog. 2017 13 0 0 6EHR 28935770 The crystal structure of the human LAMTOR-RagA CTD-RagC CTD complex 2017-09-14 2017-10-04 de Araujo, M.E.G.,Naschberger, A.,Furnrohr, B.G.,Stasyk, T.,Dunzendorfer-Matt, T.,Lechner, S.,Welti, S.,Kremser, L.,Shivalingaiah, G.,Offterdinger, M.,Lindner, H.H.,Huber, L.A.,Scheffzek, K. Crystal structure of the human lysosomal mTORC1 scaffold complex and its impact on signaling. Science 2017 358 377 381 5OAT 28980524 PINK1 structure 2017-06-23 2017-10-11 Kumar, A.,Tamjar, J.,Waddell, A.D.,Woodroof, H.I.,Raimi, O.G.,Shaw, A.M.,Peggie, M.,Muqit, M.M.,van Aalten, D.M. Structure of PINK1 and mechanisms of Parkinson's disease associated mutations. Elife 2017 6 0 0 5OSB 28967882 GLIC-GABAAR alpha1 chimera crystallized in complex with THDOC at pH4.5 2017-08-17 2017-10-11 Laverty, D.,Thomas, P.,Field, M.,Andersen, O.J.,Gold, M.G.,Biggin, P.C.,Gielen, M.,Smart, T.G. Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites. Nat. Struct. Mol. Biol. 2017 24 977 985 5YH7 30885618 Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Coenzyme A at 2.0 A resolution 2017-09-27 2017-10-11 Gupta, A.,Singh, P.K.,Iqbal, N.,Sharma, P.,Baraigya, H.R.,Kaur, P.,Umar, M.S.,Ahmad, F.,Sharma, A.,Owais, M.,Sharma, S.,Singh, T.P. Structural and binding studies of phosphopantetheine adenylyl transferase from Acinetobacter baumannii. Biochim Biophys Acta Proteins 2019 1867 537 547 5O0K 29095159 Deglycosylated Nogo Receptor with native disulfide structure 2017-05-16 2017-10-18 Pronker, M.F.,Tas, R.P.,Vlieg, H.C.,Janssen, B.J.C. Nogo Receptor crystal structures with a native disulfide pattern suggest a novel mode of self-interaction. Acta Crystallogr D Struct Biol 2017 73 860 876 5O0N 29095159 Deglycosylated Nogo Receptor with native disulfide structure 4 2017-05-16 2017-10-18 Pronker, M.F.,Tas, R.P.,Vlieg, H.C.,Janssen, B.J.C. Nogo Receptor crystal structures with a native disulfide pattern suggest a novel mode of self-interaction. Acta Crystallogr D Struct Biol 2017 73 860 876 5O0P 29095159 Deglycosylated Nogo Receptor with native disulfide structure 6 2017-05-16 2017-10-18 Pronker, M.F.,Tas, R.P.,Vlieg, H.C.,Janssen, B.J.C. Nogo Receptor crystal structures with a native disulfide pattern suggest a novel mode of self-interaction. Acta Crystallogr D Struct Biol 2017 73 860 876 5LVT Structure of HU protein from Lactococcus lactis 2016-09-14 2017-10-25 Le Meur, R.,Coste, F.,Castaing, B. Structure of HU protein from Lactococcus lactis To Be Published 0 0 0 0 5LX3 CRYSTAL STRUCTURE OF VISFATIN IN COMPLEX WITH SAR154782. 2016-09-20 2017-10-25 Bertrand, T.,Marquette, J.P. CRYSTAL STRUCTURE OF VISFATIN IN COMPLEX WITH SAR154782. To Be Published 0 0 0 0 5LX5 CRYSTAL STRUCTURE OF VISFATIN IN COMPLEX WITH SAR154782-RP. 2016-09-20 2017-10-25 Bertrand, T.,Marquette, J.P. CRYSTAL STRUCTURE OF VISFATIN IN COMPLEX WITH SAR154782-RP To Be Published 0 0 0 0 5M01 Crystal structure of murine P14 TCR/ H-2Db complex with PA, modified gp33 peptide from LCMV 2016-10-03 2017-10-25 Allerbring, E.,Duru, A.,Sun, R.,Han, X.,Uchtenhagen, H.,Madhurantakam, C.,Popov, A.,Markova, N.,Talyzina, A.,Nygren, P.A.,Sandalova, T.,Achour, A. Thernary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant To Be Published 0 0 0 0 5NLP 29057953 Auxiliary activity 9 2017-04-04 2017-11-01 Simmons, T.J.,Frandsen, K.E.H.,Ciano, L.,Tryfona, T.,Lenfant, N.,Poulsen, J.C.,Wilson, L.F.L.,Tandrup, T.,Tovborg, M.,Schnorr, K.,Johansen, K.S.,Henrissat, B.,Walton, P.H.,Lo Leggio, L.,Dupree, P. Structural and electronic determinants of lytic polysaccharide monooxygenase reactivity on polysaccharide substrates. Nat Commun 2017 8 1064 1064 5NLQ 29057953 Auxiliary activity 9 2017-04-04 2017-11-01 Simmons, T.J.,Frandsen, K.E.H.,Ciano, L.,Tryfona, T.,Lenfant, N.,Poulsen, J.C.,Wilson, L.F.L.,Tandrup, T.,Tovborg, M.,Schnorr, K.,Johansen, K.S.,Henrissat, B.,Walton, P.H.,Lo Leggio, L.,Dupree, P. Structural and electronic determinants of lytic polysaccharide monooxygenase reactivity on polysaccharide substrates. Nat Commun 2017 8 1064 1064 5NLS 29057953 Auxiliary activity 9 2017-04-04 2017-11-01 Simmons, T.J.,Frandsen, K.E.H.,Ciano, L.,Tryfona, T.,Lenfant, N.,Poulsen, J.C.,Wilson, L.F.L.,Tandrup, T.,Tovborg, M.,Schnorr, K.,Johansen, K.S.,Henrissat, B.,Walton, P.H.,Lo Leggio, L.,Dupree, P. Structural and electronic determinants of lytic polysaccharide monooxygenase reactivity on polysaccharide substrates. Nat Commun 2017 8 1064 1064 5TIL Murine class I major histocompatibility complex H-2 Db in complex with LCMV-derived GP33 altered peptide V3P and T-cell receptor P14 2016-10-03 2017-11-01 Allerbring, E.,Duru, A.D.,Sun, R.,Han, X.,Uchtenhagen, H.,Madhurantakam, C.,Popov, A.,Markoba, N.,Talyzina, A.,Nygren, P.A.,Sandalova, T.,Achour, A. Ternary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant To be published 0 0 0 0 5TJE Murine class I major histocompatibility complex H-2Db in complex with LCMV-derived gp33 and T cell receptor P14 2016-10-04 2017-11-01 Allerbring, E.,Duru, A.D.,Sun, R.,Han, X.,Uchtenhagen, H.,Madhurantakam, C.,Popov, A.,Markova, N.,Talyzina, A.,Nygren, P.A.,Sandalova, T.,Achour, A. Thernary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant to be published 0 0 0 0 6EGT 29097548 Structure of RVFV envelope protein Gc in postfusion conformation in complex with MES 2017-09-12 2017-11-01 Guardado-Calvo, P.,Atkovska, K.,Jeffers, S.A.,Grau, N.,Backovic, M.,Perez-Vargas, J.,de Boer, S.M.,Tortorici, M.A.,Pehau-Arnaudet, G.,Lepault, J.,England, P.,Rottier, P.J.,Bosch, B.J.,Hub, J.S.,Rey, F.A. A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion. Science 2017 358 663 667 5O0R 29095159 Deglycosylated Nogo Receptor with native disulfide structure 2017-05-16 2017-11-08 Pronker, M.F.,Tas, R.P.,Vlieg, H.C.,Janssen, B.J.C. Nogo Receptor crystal structures with a native disulfide pattern suggest a novel mode of self-interaction. Acta Crystallogr D Struct Biol 2017 73 860 876 5O16 29084363 Crystal structure of bifunctional dehydratase-cyclase domain in ambruticin biosynthesis 2017-05-18 2017-11-08 Sung, K.H.,Berkhan, G.,Hollmann, T.,Wagner, L.,Blankenfeldt, W.,Hahn, F. Insights into the Dual Activity of a Bifunctional Dehydratase-Cyclase Domain. Angew. Chem. Int. Ed. Engl. 2018 57 343 347 5M6I 29196671 Crystal structure of non-cardiotoxic Bence-Jones light chain dimer M8 2016-10-25 2017-11-15 Oberti, L.,Rognoni, P.,Barbiroli, A.,Lavatelli, F.,Russo, R.,Maritan, M.,Palladini, G.,Bolognesi, M.,Merlini, G.,Ricagno, S. Concurrent structural and biophysical traits link with immunoglobulin light chains amyloid propensity. Sci Rep 2017 7 16809 16809 5M6R 29908816 Human porphobilinogen deaminase in complex with reaction intermediate 2016-10-25 2017-11-15 Pluta, P.,Roversi, P.,Bernardo-Seisdedos, G.,Rojas, A.L.,Cooper, J.B.,Gu, S.,Pickersgill, R.W.,Millet, O. Structural basis of pyrrole polymerization in human porphobilinogen deaminase. Biochim Biophys Acta Gen Subj 2018 1862 1948 1955 5M7F 29908816 Human porphobilinogen deaminase in complex with DPM cofactor 2016-10-27 2017-11-15 Pluta, P.,Roversi, P.,Bernardo-Seisdedos, G.,Rojas, A.L.,Cooper, J.B.,Gu, S.,Pickersgill, R.W.,Millet, O. Structural basis of pyrrole polymerization in human porphobilinogen deaminase. Biochim Biophys Acta Gen Subj 2018 1862 1948 1955 5NM9 29234012 Crystal structure of the placozoa Trichoplax adhaerens Smad4-MH1 bound to the GGCGC site. 2017-04-05 2017-11-15 Martin-Malpartida, P.,Batet, M.,Kaczmarska, Z.,Freier, R.,Gomes, T.,Aragon, E.,Zou, Y.,Wang, Q.,Xi, Q.,Ruiz, L.,Vea, A.,Marquez, J.A.,Massague, J.,Macias, M.J. Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors. Nat Commun 2017 8 2070 2070 5NPY 29083539 Crystal structure of Helicobacter pylori flagellar hook protein FlgE2 2017-04-19 2017-11-15 Loconte, V.,Kekez, I.,Matkovic-Calogovic, D.,Zanotti, G. Structural characterization of FlgE2 protein from Helicobacter pylori hook. FEBS J. 2017 284 4328 4342 5OO6 29101316 Complex of human nuclear cap-binding complex with ARS2 C-terminal peptide 2017-08-06 2017-11-15 Schulze, W.M.,Cusack, S. Structural basis for mutually exclusive co-transcriptional nuclear cap-binding complexes with either NELF-E or ARS2. Nat Commun 2017 8 1302 1302 5MQL 29127277 Crystal structure of dCK mutant C3S in complex with masitinib and UDP 2016-12-20 2017-11-22 Hammam, K.,Saez-Ayala, M.,Rebuffet, E.,Gros, L.,Lopez, S.,Hajem, B.,Humbert, M.,Baudelet, E.,Audebert, S.,Betzi, S.,Lugari, A.,Combes, S.,Letard, S.,Casteran, N.,Mansfield, C.,Moussy, A.,De Sepulveda, P.,Morelli, X.,Dubreuil, P. Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology. Nat Commun 2017 8 1420 1420 5MQT 29127277 Crystal structure of dCK mutant C3S in complex with imatinib and UDP 2016-12-20 2017-11-22 Hammam, K.,Saez-Ayala, M.,Rebuffet, E.,Gros, L.,Lopez, S.,Hajem, B.,Humbert, M.,Baudelet, E.,Audebert, S.,Betzi, S.,Lugari, A.,Combes, S.,Letard, S.,Casteran, N.,Mansfield, C.,Moussy, A.,De Sepulveda, P.,Morelli, X.,Dubreuil, P. Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology. Nat Commun 2017 8 1420 1420 5YRR The crystal structure of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Coenzyme A at 2.88 A resolution 2017-11-09 2017-11-22 Bairagya, H.R.,Gupta, A.,Iqbal, N.,Kaur, P.,Sharma, S.,Singh, T.P. The crystal structure of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Coenzyme A at 2.88 A resolution To Be Published 0 0 0 0 5M79 Blood group synthase AAGlyB in complex with UMP and cryoprotected with glycerol 2016-10-27 2017-11-29 Rocha, J.,Batot, G.O.,Palcic, M.M.,Breton, C.,Royant, A. Blood group synthase AAGlyB in complex with UMP and cryoprotected with glycerol To be published 0 0 0 0 5M7A Blood group synthase AAGlyB in complex with UMP and cryoprotected with PEG 3350 2016-10-27 2017-11-29 Rocha, J.,Batot, G.O.,Palcic, M.M.,Breton, C.,Royant, A. 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Biochemistry 2017 56 6418 6422 5M5A 29191878 Crystal structure of MELK in complex with an inhibitor 2016-10-21 2017-12-06 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 5MAF 29191878 Crystal structure of MELK in complex with an inhibitor 2016-11-03 2017-12-06 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 5MAG 29191878 Crystal structure of MELK in complex with an inhibitor 2016-11-03 2017-12-06 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 5MAH 29191878 Crystal structure of MELK in complex with an inhibitor 2016-11-03 2017-12-06 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 5MAI 29191878 Crystal structure of MELK in complex with an inhibitor 2016-11-03 2017-12-06 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 5O7G 29278448 The crystal structure of a highly thermostable carboxyl esterase from Bacillus coagulans 2017-06-08 2017-12-06 De Vitis, V.,Nakhnoukh, C.,Pinto, A.,Contente, M.L.,Barbiroli, A.,Milani, M.,Bolognesi, M.,Molinari, F.,Gourlay, L.J.,Romano, D. A stereospecific carboxyl esterase from Bacillus coagulans hosting nonlipase activity within a lipase-like fold. FEBS J. 2018 285 903 914 5KDI 30206120 How FAPP2 Selects Simple Glycosphingolipids Using the GLTP-fold 2016-06-08 2017-12-13 Ochoa-Lizarralde, B.,Gao, Y.G.,Popov, A.N.,Samygina, V.R.,Zhai, X.,Mishra, S.K.,Boldyrev, I.A.,Molotkovsky, J.G.,Simanshu, D.K.,Patel, D.J.,Brown, R.E.,Malinina, L. Structural analyses of 4-phosphate adaptor protein 2 yield mechanistic insights into sphingolipid recognition by the glycolipid transfer protein family. J.Biol.Chem. 2018 293 16709 16723 6ESY 29186056 Human butyrylcholinesterase in complex with thioflavine T 2017-10-24 2017-12-13 Rosenberry, T.L.,Brazzolotto, X.,Macdonald, I.R.,Wandhammer, M.,Trovaslet-Leroy, M.,Darvesh, S.,Nachon, F. Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study. Molecules 2017 22 0 0 6EUW 29202182 Crystal structure of the cap-binding domain of the PB2 subunit of influenza A/H5N1 polymerase bound to an azaindazole inhibitor 2017-10-31 2017-12-13 Pflug, A.,Gaudon, S.,Resa-Infante, P.,Lethier, M.,Reich, S.,Schulze, W.M.,Cusack, S. Capped RNA primer binding to influenza polymerase and implications for the mechanism of cap-binding inhibitors. 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Nucleic Acids Res. 2018 46 956 971 5M00 Crystal structure of murine P14 TCR complex with H-2Db and Y4A, modified gp33 peptide from LCMV 2016-10-03 2017-12-20 Allerbring, E.,Duru, A.,Sun, R.,Han, X.,Uchtenhagen, H.,Madhurantakam, C.,Popov, A.,Markova, N.,Talyzina, A.,Nygren, P.A.,Sandalova, T.,Achour, A. Thernary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant To Be Published 0 0 0 0 5M02 Crystal structure of murine P14 TCR / H-2Db with PF, modified gp33 peptide from LCMV 2016-10-03 2017-12-20 Allerbring, E.,Duru, A.,Sun, R.,Han, X.,Uchtenhagen, H.,Madhurantakam, C.,Popov, A.,Markova, N.,Talyzina, A.,Nygren, P.A.,Sandalova, T.,Achour, A. Thernary complexes of TCR P14 give insights into the mechanisms behind reestablishment of CTL responses against a viral escape mutant To Be Published 0 0 0 0 5M3K 30318713 A multi-component acyltransferase PhlABC from Pseudomonas protegens 2016-10-15 2017-12-20 Pavkov-Keller, T.,Schmidt, N.G.,Zadlo-Dobrowolska, A.,Kroutil, W.,Gruber, K. Structure and Catalytic Mechanism of a Bacterial Friedel-Crafts Acylase. Chembiochem 2019 20 88 95 5MAB FoxE P3121 crystal structure of Rhodopseudomonas ferrooxidans SW2 putative iron oxidase 2016-11-03 2017-12-20 Pereira, L.,Saraiva, I.H.,Coelho, R. FoxE P3121 crystal structure of Rhodopseudomonas ferrooxidans SW2 putative iron oxidase To be published 0 0 0 0 5MBS Crystal structure of Bacillus subtilis EngA in space group P21 2016-11-08 2017-12-20 da Silveira Tome, C.,Foucher, A.E.,Jault, J.M.,Housset, D. Crystal structure of Bacillus subtilis EngA in space group P21 To Be Published 0 0 0 0 5MKN Crystal structure of SmAP (LSm) protein from Methanococcus vannielii 2016-12-05 2017-12-20 Nikulin, A.D.,Lekontseva, N.V.,Tishchenko, S.V.,Kravchenko, O.V. Crystal structure of SmAP (LSm) protein from Methanococcus vannielii in complex with URIDINE-5'-MONOPHOSPHATE To Be Published 0 0 0 0 5NS3 29211987 Crystal structures of Cy5 cyanine fluorophores stacked onto the end of double-stranded RNA 2017-04-25 2017-12-20 Liu, Y.,Lilley, D.M.J. Crystal Structures of Cyanine Fluorophores Stacked onto the End of Double-Stranded RNA. Biophys. J. 2017 113 2336 2343 5NS4 29211987 Crystal structures of Cy3 cyanine fluorophores stacked onto the end of double-stranded RNA 2017-04-25 2017-12-20 Liu, Y.,Lilley, D.M.J. Crystal Structures of Cyanine Fluorophores Stacked onto the End of Double-Stranded RNA. Biophys. 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A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QAT 29348071 OXA-48 IN COMPLEX WITH COMPOUND 24 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QAU 29348071 OXA-48 IN COMPLEX WITH COMPOUND 26a 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QAV 29348071 OXA-48 IN COMPLEX WITH COMPOUND 26b 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QAY 29348071 OXA-48 IN COMPLEX WITH COMPOUND 32 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QB1 29348071 OXA-48 IN COMPLEX WITH COMPOUND 36 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5QB4 29348071 OXA-48 IN COMPLEX WITH SUBSTRATE IMIPENEM 2017-07-11 2018-01-10 Akhter, S.,Lund, B.A.,Ismael, A.,Langer, M.,Isaksson, J.,Christopeit, T.,Leiros, H.S.,Bayer, A. A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem 2018 145 634 648 5VSA 29196634 Crystal structure of SsoPox AsA1 mutant (C258L-I261F-W263A) 2017-05-11 2018-01-10 Jacquet, P.,Hiblot, J.,Daude, D.,Bergonzi, C.,Gotthard, G.,Armstrong, N.,Chabriere, E.,Elias, M. Rational engineering of a native hyperthermostable lactonase into a broad spectrum phosphotriesterase. 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Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol. 2017 15 0 0 6F16 29281623 GLIC mutant H277Q 2017-11-21 2018-01-10 Nemecz, A.,Hu, H.,Fourati, Z.,Van Renterghem, C.,Delarue, M.,Corringer, P.J. Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol. 2017 15 0 0 5MR4 29414779 Ligand-receptor complex. 2016-12-21 2018-01-17 Sandmark, J.,Dahl, G.,Oster, L.,Xu, B.,Johansson, P.,Akerud, T.,Aagaard, A.,Davidsson, P.,Bigalke, J.M.,Winzell, M.S.,Rainey, G.J.,Roth, R.G. Structure and biophysical characterization of the human full-length neurturin-GFRa2 complex: A role for heparan sulfate in signaling. J. Biol. 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Type IX secretion system PorM and gliding machinery GldM form arches spanning the periplasmic space. Nat Commun 2018 9 429 429 6FAX 29576376 Complex of Human CD40 Ectodomain with Lob 7.4 Fab 2017-12-18 2018-02-07 Yu, X.,Chan, H.T.C.,Orr, C.M.,Dadas, O.,Booth, S.G.,Dahal, L.N.,Penfold, C.A.,O'Brien, L.,Mockridge, C.I.,French, R.R.,Duriez, P.,Douglas, L.R.,Pearson, A.R.,Cragg, M.S.,Tews, I.,Glennie, M.J.,White, A.L. Complex Interplay between Epitope Specificity and Isotype Dictates the Biological Activity of Anti-human CD40 Antibodies. Cancer Cell 2018 33 664 0 6FAX 29576376 Complex of Human CD40 Ectodomain with Lob 7.4 Fab 2017-12-18 2018-02-07 Yu, X.,Chan, H.T.C.,Orr, C.M.,Dadas, O.,Booth, S.G.,Dahal, L.N.,Penfold, C.A.,O'Brien, L.,Mockridge, C.I.,French, R.R.,Duriez, P.,Douglas, L.R.,Pearson, A.R.,Cragg, M.S.,Tews, I.,Glennie, M.J.,White, A.L. Complex Interplay between Epitope Specificity and Isotype Dictates the Biological Activity of Anti-human CD40 Antibodies. 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Chemmedchem 2018 13 713 724 5NUT 29374194 Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one 2017-05-02 2018-03-14 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep 2018 8 1680 1680 5NVC 29374194 Crystal structure of TNKS2 in complex with 2-(3-hydroxyphenyl)-3,4-dihydroquinazolin-4-one 2017-05-04 2018-03-14 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. 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Sci Rep 2018 8 1680 1680 5NVH 29374194 Crystal structure of TNKS2 in complex with 2-[4-(piperidin-1-yl)phenyl]-3,4-dihydroquinazolin-4-one 2017-05-04 2018-03-14 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep 2018 8 1680 1680 5NWD 29374194 Crystal structure of TNKS2 in complex with 2-[4-(diethylamino)phenyl]-3,4-dihydroquinazolin-4-one 2017-05-05 2018-03-14 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. 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Elife 2018 7 0 0 5NXX 29159878 Crystal structure of OpuAC from B. subtilis in complex with Arsenobetaine 2017-05-11 2018-03-28 Hoffmann, T.,Warmbold, B.,Smits, S.H.J.,Tschapek, B.,Ronzheimer, S.,Bashir, A.,Chen, C.,Rolbetzki, A.,Pittelkow, M.,Jebbar, M.,Seubert, A.,Schmitt, L.,Bremer, E. Arsenobetaine: an ecophysiologically important organoarsenical confers cytoprotection against osmotic stress and growth temperature extremes. Environ. Microbiol. 2018 20 305 323 6F9G 29758259 Ligand binding domain of P. putida KT2440 polyamine chemorecpetors McpU in complex putrescine. 2017-12-14 2018-03-28 Gavira, J.A.,Ortega, A.,Martin-Mora, D.,Conejero-Muriel, M.T.,Corral-Lugo, A.,Morel, B.,Matilla, M.A.,Krell, T. Structural Basis for Polyamine Binding at the dCACHE Domain of the McpU Chemoreceptor from Pseudomonas putida. J. Mol. Biol. 2018 430 1950 1963 6FKR 29526712 Crystal structure of the dolphin proline-rich antimicrobial peptide Tur1A bound to the Thermus thermophilus 70S ribosome 2018-01-24 2018-03-28 Mardirossian, M.,Perebaskine, N.,Benincasa, M.,Gambato, S.,Hofmann, S.,Huter, P.,Muller, C.,Hilpert, K.,Innis, C.A.,Tossi, A.,Wilson, D.N. The Dolphin Proline-Rich Antimicrobial Peptide Tur1A Inhibits Protein Synthesis by Targeting the Bacterial Ribosome. Cell Chem Biol 2018 25 530 0 6F78 29602039 Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid 2017-12-07 2018-04-04 Pippione, A.C.,Carnovale, I.M.,Bonanni, D.,Sini, M.,Goyal, P.,Marini, E.,Pors, K.,Adinolfi, S.,Zonari, D.,Festuccia, C.,Wahlgren, W.Y.,Friemann, R.,Bagnati, R.,Boschi, D.,Oliaro-Bosso, S.,Lolli, M.L. Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem 2018 150 930 945 6FQS 29538767 3.11A complex of S.Aureus gyrase with imidazopyrazinone T3 and DNA 2018-02-14 2018-04-04 Germe, T.,Voros, J.,Jeannot, F.,Taillier, T.,Stavenger, R.A.,Bacque, E.,Maxwell, A.,Bax, B.D. A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance. Nucleic Acids Res. 2018 46 4114 4128 5NWN 29622676 Deinococcus radiodurans BphP PAS-GAF-PHY Y263F mutant, dark 2017-05-07 2018-04-18 Takala, H.,Lehtivuori, H.K.,Berntsson, O.,Hughes, A.,Nanekar, R.,Niebling, S.,Panman, M.,Henry, L.,Menzel, A.,Westenhoff, S.,Ihalainen, J.A. On the (un)coupling of the chromophore, tongue interactions, and overall conformation in a bacterial phytochrome. J. Biol. Chem. 2018 293 8161 8172 5O6C 29643511 Crystal Structure of a threonine-selective RCR E3 ligase 2017-06-06 2018-04-18 Pao, K.C.,Wood, N.T.,Knebel, A.,Rafie, K.,Stanley, M.,Mabbitt, P.D.,Sundaramoorthy, R.,Hofmann, K.,van Aalten, D.M.F.,Virdee, S. Activity-based E3 ligase profiling uncovers an E3 ligase with esterification activity. Nature 2018 556 381 385 6EJ2 29617572 BACE1 compound 28 2017-09-20 2018-04-18 Johansson, P.,Kaspersson, K.,Gurrell, I.K.,Back, E.,Eketjall, S.,Scott, C.W.,Cebers, G.,Thorne, P.,McKenzie, M.J.,Beaton, H.,Davey, P.,Kolmodin, K.,Holenz, J.,Duggan, M.E.,Budd Haeberlein, S.,Burli, R.W. Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem. 2018 61 3491 3502 5O8M 28765164 Crystal structure of the MmI1 YTH domain 2017-06-13 2018-04-25 Touat-Todeschini, L.,Shichino, Y.,Dangin, M.,Thierry-Mieg, N.,Gilquin, B.,Hiriart, E.,Sachidanandam, R.,Lambert, E.,Brettschneider, J.,Reuter, M.,Kadlec, J.,Pillai, R.,Yamashita, A.,Yamamoto, M.,Verdel, A. Selective termination of lncRNA transcription promotes heterochromatin silencing and cell differentiation. EMBO J. 2017 36 2626 2641 6G74 29641168 Structure of the Y21F variant of quinolinate synthase in complex with phthalate 2018-04-04 2018-04-25 Volbeda, A.,Saez Cabodevilla, J.,Darnault, C.,Gigarel, O.,Han, T.H.,Renoux, O.,Hamelin, O.,Ollagnier-de-Choudens, S.,Amara, P.,Fontecilla-Camps, J.C. Crystallographic Trapping of Reaction Intermediates in Quinolinic Acid Synthesis by NadA. ACS Chem. Biol. 2018 13 1209 1217 5NWB 29374194 Crystal structure of TNKS2 in complex with 2-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}-3,4-dihydroquinazolin-4-one 2017-05-05 2018-05-02 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep 2018 8 1680 1680 5NWC 29374194 Crystal structure of TNKS2 in complex with 2-(2-aminophenyl)-3,4-dihydroquinazolin-4-one 2017-05-05 2018-05-02 Nkizinkiko, Y.,Desantis, J.,Koivunen, J.,Haikarainen, T.,Murthy, S.,Sancineto, L.,Massari, S.,Ianni, F.,Obaji, E.,Loza, M.I.,Pihlajaniemi, T.,Brea, J.,Tabarrini, O.,Lehtio, L. 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep 2018 8 1680 1680 6EUT 29667825 The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (KSK67) 2017-10-31 2018-05-02 Kulen, M.,Lindgren, M.,Hansen, S.,Cairns, A.G.,Grundstrom, C.,Begum, A.,van der Lingen, I.,Brannstrom, K.,Hall, M.,Sauer, U.H.,Johansson, J.,Sauer-Eriksson, A.E.,Almqvist, F. Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem. 2018 61 4165 4175 6EUU 29667825 The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (KSK29) 2017-10-31 2018-05-02 Kulen, M.,Lindgren, M.,Hansen, S.,Cairns, A.G.,Grundstrom, C.,Begum, A.,van der Lingen, I.,Brannstrom, K.,Hall, M.,Sauer, U.H.,Johansson, J.,Sauer-Eriksson, A.E.,Almqvist, F. Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem. 2018 61 4165 4175 6EWP 29847808 Mus musculus CEP120 third C2 domain (C2C) 2017-11-06 2018-05-02 Joseph, N.,Al-Jassar, C.,Johnson, C.M.,Andreeva, A.,Barnabas, D.D.,Freund, S.M.V.,Gergely, F.,van Breugel, M. Disease-Associated Mutations in CEP120 Destabilize the Protein and Impair Ciliogenesis. Cell Rep 2018 23 2805 2818 6EWY 29722065 RipA Peptidoglycan hydrolase (Rv1477, Mycobacterium tuberculosis) N-terminal domain 2017-11-07 2018-05-02 Steiner, E.M.,Lyngso, J.,Guy, J.E.,Bourenkov, G.,Lindqvist, Y.,Schneider, T.R.,Pedersen, J.S.,Schneider, G.,Schnell, R. The structure of the N-terminal module of the cell wall hydrolase RipA and its role in regulating catalytic activity. Proteins 2018 86 912 923 6EXK 29667825 The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK206) - unfolded HTH motif 2017-11-08 2018-05-02 Kulen, M.,Lindgren, M.,Hansen, S.,Cairns, A.G.,Grundstrom, C.,Begum, A.,van der Lingen, I.,Brannstrom, K.,Hall, M.,Sauer, U.H.,Johansson, J.,Sauer-Eriksson, A.E.,Almqvist, F. Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem. 2018 61 4165 4175 6EXL 29667825 The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK206) - folded HTH motif 2017-11-08 2018-05-02 Kulen, M.,Lindgren, M.,Hansen, S.,Cairns, A.G.,Grundstrom, C.,Begum, A.,van der Lingen, I.,Brannstrom, K.,Hall, M.,Sauer, U.H.,Johansson, J.,Sauer-Eriksson, A.E.,Almqvist, F. Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem. 2018 61 4165 4175 6EXM 29667825 The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK202) 2017-11-08 2018-05-02 Kulen, M.,Lindgren, M.,Hansen, S.,Cairns, A.G.,Grundstrom, C.,Begum, A.,van der Lingen, I.,Brannstrom, K.,Hall, M.,Sauer, U.H.,Johansson, J.,Sauer-Eriksson, A.E.,Almqvist, F. Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem. 2018 61 4165 4175 6FI2 29735649 VexL: A periplasmic depolymerase provides new insight into ABC transporter-dependent secretion of bacterial capsular polysaccharides 2018-01-16 2018-05-02 Liston, S.D.,McMahon, S.A.,Le Bas, A.,Suits, M.D.L.,Naismith, J.H.,Whitfield, C. Periplasmic depolymerase provides insight into ABC transporter-dependent secretion of bacterial capsular polysaccharides. Proc. Natl. Acad. Sci. U.S.A. 2018 115 0 0 5LTL Structure of human chemokine CCL16 2016-09-07 2018-05-09 Weiergraeber, O.H.,Petrovic, D.,Kislat, A.,Pattky, M.,Fabig, J.,Batra-Safferling, R.,Haenel, K.,Huhn, C.,Strodel, B.,Homey, B.,Willbold, D. Structure and dynamics of human chemokine CCL16 To Be Published 0 0 0 0 5OBU 29520883 Mycoplasma genitalium DnaK deletion mutant lacking SBDalpha in complex with AMPPNP. 2017-06-29 2018-05-09 Adell, M.,Calisto, B.M.,Fita, I.,Martinelli, L. The nucleotide-bound/substrate-bound conformation of the Mycoplasma genitalium DnaK chaperone. Protein Sci. 2018 27 1000 1007 5OBV 29520883 Mycoplasma genitalium DnaK deletion mutant lacking SBDalpha in complex with ADP and Pi. 2017-06-29 2018-05-09 Adell, M.,Calisto, B.M.,Fita, I.,Martinelli, L. The nucleotide-bound/substrate-bound conformation of the Mycoplasma genitalium DnaK chaperone. Protein Sci. 2018 27 1000 1007 5NO6 TEAD4-HOXB13 complex bound to DNA 2017-04-11 2018-05-16 Morgunova, E.,Jolma, A.,Yin, Y.,Popov, A.,Taipale, J. TEAD4-HOXB13 complex bound to DNA To Be Published 0 0 0 0 5O7P 29763625 HER3 in complex with Fab MF3178 2017-06-09 2018-05-16 Geuijen, C.A.W.,De Nardis, C.,Maussang, D.,Rovers, E.,Gallenne, T.,Hendriks, L.J.A.,Visser, T.,Nijhuis, R.,Logtenberg, T.,de Kruif, J.,Gros, P.,Throsby, M. Unbiased Combinatorial Screening Identifies a Bispecific IgG1 that Potently Inhibits HER3 Signaling via HER2-Guided Ligand Blockade. Cancer Cell 2018 33 922 0 6ERY 29720717 The crystal structure of mouse chloride intracellular channel protein 6 2017-10-19 2018-05-16 Ferofontov, A.,Strulovich, R.,Marom, M.,Giladi, M.,Haitin, Y. Inherent flexibility of CLIC6 revealed by crystallographic and solution studies. Sci Rep 2018 8 6882 6882 6ERZ 29720717 The crystal structure of mouse chloride intracellular channel protein 6 2017-10-19 2018-05-16 Ferofontov, A.,Strulovich, R.,Marom, M.,Giladi, M.,Haitin, Y. Inherent flexibility of CLIC6 revealed by crystallographic and solution studies. Sci Rep 2018 8 6882 6882 6FJY 29735695 Crystal structure of CsuC-CsuE chaperone-tip adhesion subunit pre-assembly complex from archaic chaperone-usher Csu pili of Acinetobacter baumannii 2018-01-23 2018-05-16 Pakharukova, N.,Tuittila, M.,Paavilainen, S.,Malmi, H.,Parilova, O.,Teneberg, S.,Knight, S.D.,Zavialov, A.V. Structural basis forAcinetobacter baumanniibiofilm formation. Proc. Natl. Acad. Sci. U.S.A. 2018 115 5558 5563 6FJY 29735695 Crystal structure of CsuC-CsuE chaperone-tip adhesion subunit pre-assembly complex from archaic chaperone-usher Csu pili of Acinetobacter baumannii 2018-01-23 2018-05-16 Pakharukova, N.,Tuittila, M.,Paavilainen, S.,Malmi, H.,Parilova, O.,Teneberg, S.,Knight, S.D.,Zavialov, A.V. Structural basis forAcinetobacter baumanniibiofilm formation. Proc. Natl. Acad. Sci. U.S.A. 2018 115 5558 5563 6FU4 30425146 Ligand binding domain (LBD) of the p. aeruginosa histamine receptor TlpQ 2018-02-26 2018-05-16 Corral-Lugo, A.,Matilla, M.A.,Martin-Mora, D.,Silva Jimenez, H.,Mesa Torres, N.,Kato, J.,Hida, A.,Oku, S.,Conejero-Muriel, M.,Gavira, J.A.,Krell, T. High-Affinity Chemotaxis to Histamine Mediated by the TlpQ Chemoreceptor of the Human Pathogen Pseudomonas aeruginosa. MBio 2018 9 0 0 5O2L 29844196 Myosin VI motor domain in the Pre-Transition State 2017-05-22 2018-05-23 Blanc, F.,Isabet, T.,Benisty, H.,Sweeney, H.L.,Cecchini, M.,Houdusse, A. An intermediate along the recovery stroke of myosin VI revealed by X-ray crystallography and molecular dynamics. Proc. Natl. Acad. Sci. U.S.A. 2018 115 6213 6218 5ONS 29889857 Crystal structure of the minimal DENR-MCTS1 complex 2017-08-04 2018-05-23 Ahmed, Y.L.,Schleich, S.,Bohlen, J.,Mandel, N.,Simon, B.,Sinning, I.,Teleman, A.A. DENR-MCTS1 heterodimerization and tRNA recruitment are required for translation reinitiation. PLoS Biol. 2018 16 0 0 5NTC Crystal structure of mouse CARM1 in complex with inhibitor SA0678 2017-04-27 2018-05-30 Cura, V.,Marechal, N.,Mailliot, J.,Troffer-Charlier, N.,Wurtz, J.M.,Bonnefond, L.,Cavarelli, J. Crystal structure of mouse CARM1 in complex with inhibitor SA0678 To Be Published 0 0 0 0 5NX3 29934309 Combinatorial Engineering of Proteolytically Resistant APPI Variants that Selectively Inhibit Human Kallikrein 6 for Cancer Therapy 2017-05-09 2018-05-30 Sananes, A.,Cohen, I.,Shahar, A.,Hockla, A.,De Vita, E.,Miller, A.K.,Radisky, E.S.,Papo, N. A potent, proteolysis-resistant inhibitor of kallikrein-related peptidase 6 (KLK6) for cancer therapy, developed by combinatorial engineering. J.Biol.Chem. 2018 293 12663 12680 6FM7 29786960 Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes in complex with avibactam 2018-01-30 2018-05-30 Pozzi, C.,Di Pisa, F.,De Luca, F.,Benvenuti, M.,Docquier, J.D.,Mangani, S. Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem 2018 13 1437 1446 6EX9 Crystal Structure of HIV-1 Integrase Catalytic Core Domain with Inhibitor Peptide 2017-11-07 2018-06-06 Galilee, M.,Alian, A. Multimerization of HIV-1 integrase hinges on conserved SH3-docking platforms Biorxiv 2018 0 0 0 5MG7 30057026 New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins (complex p53DBD-p53R2) 2016-11-21 2018-06-13 Golovenko, D.,Brauning, B.,Vyas, P.,Haran, T.E.,Rozenberg, H.,Shakked, Z. New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins. Structure 2018 26 1237 0 6G94 29888350 Structure of E. coli hydrogenase-1 C19G variant in complex with cytochrome b 2018-04-10 2018-06-13 Volbeda, A.,Mouesca, J.M.,Darnault, C.,Roessler, M.M.,Parkin, A.,Armstrong, F.A.,Fontecilla-Camps, J.C. X-ray structural, functional and computational studies of the O2-sensitive E. coli hydrogenase-1 C19G variant reveal an unusual [4Fe-4S] cluster. Chem. Commun. (Camb.) 2018 54 7175 7178 6FGO 29886013 Fc in complex with engineered calcium binding domain Z 2018-01-11 2018-06-20 Kanje, S.,Venskutonyte, R.,Scheffel, J.,Nilvebrant, J.,Lindkvist-Petersson, K.,Hober, S. Protein Engineering Allows for Mild Affinity-based Elution of Therapeutic Antibodies. J. Mol. Biol. 2018 430 3427 3438 6GQ7 PI3Kg IN COMPLEX WITH INH 2018-06-07 2018-06-20 Petersen, J. PI3Kg IN COMPLEX WITH INH To Be Published 0 0 0 0 6GQ8 29939726 Superoxide reductase from Nanoarchaeum equitans 2018-06-07 2018-06-20 Romao, C.V.,Matias, P.M.,Sousa, C.M.,Pinho, F.G.,Pinto, A.F.,Teixeira, M.,Bandeiras, T.M. Insights into the Structures of Superoxide Reductases from the Symbionts Ignicoccus hospitalis and Nanoarchaeum equitans. Biochemistry 2018 57 5271 5281 6EIC 29895832 Crystal structure of Rv0183, a Monoglyceride Lipase from Mycobacterium Tuberculosis 2017-09-19 2018-06-27 Aschauer, P.,Zimmermann, R.,Breinbauer, R.,Pavkov-Keller, T.,Oberer, M. The crystal structure of monoacylglycerol lipase from M. tuberculosis reveals the basis for specific inhibition. Sci Rep 2018 8 8948 8948 6F9M 29907987 The LIPY/F-motif in an intracellular subtilisin protease is involved in inhibition 2017-12-14 2018-06-27 Bjerga, G.E.K.,Larsen, O.,Williamson, A.,Garcia-Moyano, A.,Leiros, I.,Puntervoll, P. Mutational analysis of the pro-peptide of a marine intracellular subtilisin protease supports its role in inhibition. Proteins 2018 86 965 977 6FMD 29939742 Targeting myeloid differentiation using potent human dihydroorotate dehydrogenase (hDHODH) inhibitors based on 2-hydroxypyrazolo[1,5-a]pyridine scaffold 2018-01-30 2018-07-11 Sainas, S.,Pippione, A.C.,Lupino, E.,Giorgis, M.,Circosta, P.,Gaidano, V.,Goyal, P.,Bonanni, D.,Rolando, B.,Cignetti, A.,Ducime, A.,Andersson, M.,Jarva, M.,Friemann, R.,Piccinini, M.,Ramondetti, C.,Buccinna, B.,Al-Karadaghi, S.,Boschi, D.,Saglio, G.,Lolli, M.L. Targeting Myeloid Differentiation Using Potent 2-Hydroxypyrazolo[1,5- a]pyridine Scaffold-Based Human Dihydroorotate Dehydrogenase Inhibitors. J. Med. Chem. 2018 61 6034 6055 6FX1 29956878 Crystal structure of Pholiota squarrosa lectin in complex with an octasaccharide 2018-03-08 2018-07-11 Cabanettes, A.,Perkams, L.,Spies, C.,Unverzagt, C.,Varrot, A. Recognition of Complex Core-Fucosylated N-Glycans by a Mini Lectin. Angew. Chem. Int. Ed. Engl. 2018 57 10178 10181 5OWH 29966873 High salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol 2017-09-01 2018-07-25 Chojnacki, K.,Winska, P.,Wielechowska, M.,Lukowska-Chojnacka, E.,Tolzer, C.,Niefind, K.,Bretner, M. Biological properties and structural study of new aminoalkyl derivatives of benzimidazole and benzotriazole, dual inhibitors of CK2 and PIM1 kinases. Bioorg. Chem. 2018 80 266 275 5OWL 29966873 Low salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol 2017-09-01 2018-07-25 Chojnacki, K.,Winska, P.,Wielechowska, M.,Lukowska-Chojnacka, E.,Tolzer, C.,Niefind, K.,Bretner, M. Biological properties and structural study of new aminoalkyl derivatives of benzimidazole and benzotriazole, dual inhibitors of CK2 and PIM1 kinases. Bioorg. Chem. 2018 80 266 275 6FQP 30060237 Crystal structure of TALE homeobox domain transcription factor TGIF1 with its consensus DNA 2018-02-14 2018-07-25 Guca, E.,Sunol, D.,Ruiz, L.,Konkol, A.,Cordero, J.,Torner, C.,Aragon, E.,Martin-Malpartida, P.,Riera, A.,Macias, M.J. TGIF1 homeodomain interacts with Smad MH1 domain and represses TGF-beta signaling. Nucleic Acids Res. 2018 46 9220 9235 5OAL 31709057 Crystal structure of mutant AChBP in complex with strychnine (T53F, Q74R, Y110A, I135S, G162E) 2017-06-22 2018-08-01 Dawson, A.,Trumper, P.,de Souza, J.O.,Parker, H.,Jones, M.J.,Hales, T.G.,Hunter, W.N. Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein. Iucrj 2019 6 1014 1023 5OGZ Crystal structure of Ruminiclostridium Thermocellum beta-Glucosidase A 2017-07-13 2018-08-01 Salama-Alber, O.,Bayer, E. Crystal structure of Ruminiclostridium Thermocellum beta-Glucosidase A To Be Published 0 0 0 0 6FN0 30032195 The animal-like Cryptochrome from Chlamydomonas reinhardtii in complex with 6-4 DNA 2018-02-02 2018-08-01 Franz, S.,Ignatz, E.,Wenzel, S.,Zielosko, H.,Putu, E.P.G.N.,Maestre-Reyna, M.,Tsai, M.D.,Yamamoto, J.,Mittag, M.,Essen, L.O. Structure of the bifunctional cryptochrome aCRY from Chlamydomonas reinhardtii. Nucleic Acids Res. 2018 46 8010 8022 5MHG Crystal structure of anti-T4 Fab fragment with tetraiodoBPA 2016-11-24 2018-08-08 Parkkinen, T.,Rouvinen, J. Crystal structures of anti-T4 Fab fragment To Be Published 0 0 0 0 5NS6 30345395 Crystal structure of beta-glucosidase BglM-G1 from marine metagenome 2017-04-25 2018-08-08 Mhaindarkar, D.,Gasper, R.,Lupilov, N.,Hofmann, E.,Leichert, L.I. Loss of a conserved salt bridge in bacterial glycosyl hydrolase BgIM-G1 improves substrate binding in temperate environments. Commun Biol 2018 1 171 171 5NS7 30345395 Crystal structure of beta-glucosidase BglM-G1 mutant H75R from marine metagenome 2017-04-25 2018-08-08 Mhaindarkar, D.,Gasper, R.,Lupilov, N.,Hofmann, E.,Leichert, L.I. Loss of a conserved salt bridge in bacterial glycosyl hydrolase BgIM-G1 improves substrate binding in temperate environments. Commun Biol 2018 1 171 171 6FDK 30028574 Structure of Chlamydia trachomatis effector protein Cdu1 bound to ubiquitin 2017-12-25 2018-08-15 Ramirez, Y.A.,Adler, T.B.,Altmann, E.,Klemm, T.,Tiesmeyer, C.,Sauer, F.,Kathman, S.G.,Statsyuk, A.V.,Sotriffer, C.,Kisker, C. Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem 2018 13 2014 2023 6FDQ 30028574 Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 5 2017-12-26 2018-08-15 Ramirez, Y.A.,Adler, T.B.,Altmann, E.,Klemm, T.,Tiesmeyer, C.,Sauer, F.,Kathman, S.G.,Statsyuk, A.V.,Sotriffer, C.,Kisker, C. Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem 2018 13 2014 2023 6FDQ 30028574 Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 5 2017-12-26 2018-08-15 Ramirez, Y.A.,Adler, T.B.,Altmann, E.,Klemm, T.,Tiesmeyer, C.,Sauer, F.,Kathman, S.G.,Statsyuk, A.V.,Sotriffer, C.,Kisker, C. Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem 2018 13 2014 2023 6FDU 30028574 Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 3 2017-12-26 2018-08-15 Ramirez, Y.A.,Adler, T.B.,Altmann, E.,Klemm, T.,Tiesmeyer, C.,Sauer, F.,Kathman, S.G.,Statsyuk, A.V.,Sotriffer, C.,Kisker, C. Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem 2018 13 2014 2023 6FDU 30028574 Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 3 2017-12-26 2018-08-15 Ramirez, Y.A.,Adler, T.B.,Altmann, E.,Klemm, T.,Tiesmeyer, C.,Sauer, F.,Kathman, S.G.,Statsyuk, A.V.,Sotriffer, C.,Kisker, C. Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem 2018 13 2014 2023 6GXU 29806110 Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3 2018-06-27 2018-08-15 Bayer, T.,Chakrabarti, A.,Lancelot, J.,Shaik, T.B.,Hausmann, K.,Melesina, J.,Schmidtkunz, K.,Marek, M.,Erdmann, F.,Schmidt, M.,Robaa, D.,Romier, C.,Pierce, R.J.,Jung, M.,Sippl, W. Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. 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Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors To Be Published 0 0 0 0 6FHI Crystal structure of bat influenza A/H17N10 polymerase with viral RNA promoter bound to a 19-mer serine 5 phosphorylated Pol II CTD peptide with a truncated linker. 2018-01-14 2019-01-30 Claron, M.,Lukarska, M.,Uhrig, U.,Sehr, P.,Drncova, P.,Lewis, J.D.,Will, D.W.,Cusack, S. Towards New Anti-Influenza Therapeutics: Structure-Activity Relationships in the Interaction between Heterotrimeric Influenza Polymerase and Pol II C-terminal domain To Be Published 0 0 0 0 6FI3 Crystal structure of ERK2 in complex with an adenosine derivative 2018-01-16 2019-01-30 Gelin, M.,Pochet, S.,Labesse, G. Crystal structure of ERK2 in complex with an adenosine derivative To be published 0 0 0 0 6FWK 30670696 The crystal structure of Pol2CORE-M644G in complex with DNA and an incoming nucleotide 2018-03-06 2019-01-30 Parkash, V.,Kulkarni, Y.,Ter Beek, J.,Shcherbakova, P.V.,Kamerlin, S.C.L.,Johansson, E. Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase epsilon. Nat Commun 2019 10 373 373 6G0A 30670696 The crystal structure of the Pol2 catalytic domain of DNA polymerase epsilon carrying a P301R substitution. 2018-03-16 2019-01-30 Parkash, V.,Kulkarni, Y.,Ter Beek, J.,Shcherbakova, P.V.,Kamerlin, S.C.L.,Johansson, E. Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase epsilon. Nat Commun 2019 10 373 373 6HKW 30661852 Crystal structure of human SDS22 2018-09-09 2019-01-30 Heroes, E.,Van der Hoeven, G.,Choy, M.S.,Garcia, J.D.P.,Ferreira, M.,Nys, M.,Derua, R.,Beullens, M.,Ulens, C.,Peti, W.,Van Meervelt, L.,Page, R.,Bollen, M. Structure-Guided Exploration of SDS22 Interactions with Protein Phosphatase PP1 and the Splicing Factor BCLAF1. Structure 2019 27 507 0 6HKW 30661852 Crystal structure of human SDS22 2018-09-09 2019-01-30 Heroes, E.,Van der Hoeven, G.,Choy, M.S.,Garcia, J.D.P.,Ferreira, M.,Nys, M.,Derua, R.,Beullens, M.,Ulens, C.,Peti, W.,Van Meervelt, L.,Page, R.,Bollen, M. Structure-Guided Exploration of SDS22 Interactions with Protein Phosphatase PP1 and the Splicing Factor BCLAF1. Structure 2019 27 507 0 6HSD 30657661 Crystal structure of the oxidized form of the transcription regulator RsrR 2018-09-30 2019-01-30 Volbeda, A.,Martinez, M.T.P.,Crack, J.C.,Amara, P.,Gigarel, O.,Munnoch, J.T.,Hutchings, M.I.,Darnault, C.,Le Brun, N.E.,Fontecilla-Camps, J.C. Crystal Structure of the Transcription Regulator RsrR Reveals a [2Fe-2S] Cluster Coordinated by Cys, Glu, and His Residues. J. Am. Chem. Soc. 2019 141 2367 2375 6HSD 30657661 Crystal structure of the oxidized form of the transcription regulator RsrR 2018-09-30 2019-01-30 Volbeda, A.,Martinez, M.T.P.,Crack, J.C.,Amara, P.,Gigarel, O.,Munnoch, J.T.,Hutchings, M.I.,Darnault, C.,Le Brun, N.E.,Fontecilla-Camps, J.C. Crystal Structure of the Transcription Regulator RsrR Reveals a [2Fe-2S] Cluster Coordinated by Cys, Glu, and His Residues. J. Am. Chem. 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Nat.Chem.Biol. 2019 15 348 357 6J93 Crystal structure of Peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.95 A resolution 2019-01-21 2019-02-06 Viswanathan, V.,Sharma, P.,Singh, P.K.,Iqbal, N.,Sharma, S.,Singh, T.P. Crystal structure of Peptidyl-tRNA hydrolase form apo at 0.95 A resolution. To Be Published 0 0 0 0 6FZF 30651555 PPAR mutant complex 2018-03-14 2019-02-13 Rochel, N.,Krucker, C.,Coutos-Thevenot, L.,Osz, J.,Zhang, R.,Guyon, E.,Zita, W.,Vanthong, S.,Hernandez, O.A.,Bourguet, M.,Badawy, K.A.,Dufour, F.,Peluso-Iltis, C.,Heckler-Beji, S.,Dejaegere, A.,Kamoun, A.,de Reynies, A.,Neuzillet, Y.,Rebouissou, S.,Beraud, C.,Lang, H.,Massfelder, T.,Allory, Y.,Cianferani, S.,Stote, R.H.,Radvanyi, F.,Bernard-Pierrot, I. Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors. Nat Commun 2019 10 253 253 6FZG 30651555 PPAR gamma mutant complex 2018-03-14 2019-02-13 Rochel, N.,Krucker, C.,Coutos-Thevenot, L.,Osz, J.,Zhang, R.,Guyon, E.,Zita, W.,Vanthong, S.,Hernandez, O.A.,Bourguet, M.,Badawy, K.A.,Dufour, F.,Peluso-Iltis, C.,Heckler-Beji, S.,Dejaegere, A.,Kamoun, A.,de Reynies, A.,Neuzillet, Y.,Rebouissou, S.,Beraud, C.,Lang, H.,Massfelder, T.,Allory, Y.,Cianferani, S.,Stote, R.H.,Radvanyi, F.,Bernard-Pierrot, I. Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors. Nat Commun 2019 10 253 253 6FZY 30651555 PPAR mutant 2018-03-15 2019-02-13 Rochel, N.,Krucker, C.,Coutos-Thevenot, L.,Osz, J.,Zhang, R.,Guyon, E.,Zita, W.,Vanthong, S.,Hernandez, O.A.,Bourguet, M.,Badawy, K.A.,Dufour, F.,Peluso-Iltis, C.,Heckler-Beji, S.,Dejaegere, A.,Kamoun, A.,de Reynies, A.,Neuzillet, Y.,Rebouissou, S.,Beraud, C.,Lang, H.,Massfelder, T.,Allory, Y.,Cianferani, S.,Stote, R.H.,Radvanyi, F.,Bernard-Pierrot, I. Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors. Nat Commun 2019 10 253 253 6HR7 30702149 HMG-CoA reductase from Methanothermococcus thermolithotrophicus apo form at 2.4 A resolution 2018-09-26 2019-02-13 Vogeli, B.,Shima, S.,Erb, T.J.,Wagner, T. Crystal structure of archaeal HMG-CoA reductase: insights into structural changes of the C-terminal helix of the class-I enzyme. Febs Lett. 2019 593 543 553 6HR8 30702149 HMG-CoA reductase from Methanothermococcus thermolithotrophicus in complex with NADPH at 2.9 A resolution 2018-09-26 2019-02-13 Vogeli, B.,Shima, S.,Erb, T.J.,Wagner, T. Crystal structure of archaeal HMG-CoA reductase: insights into structural changes of the C-terminal helix of the class-I enzyme. Febs Lett. 2019 593 543 553 6G13 30644840 C-terminal domain of MERS-CoV nucleocapsid 2018-03-20 2019-02-27 Nguyen, T.H.V.,Lichiere, J.,Canard, B.,Papageorgiou, N.,Attoumani, S.,Ferron, F.,Coutard, B. Structure and oligomerization state of the C-terminal region of the Middle East respiratory syndrome coronavirus nucleoprotein. Acta Crystallogr D Struct Biol 2019 75 8 15 6GPU 30787421 Crystal structure of miniSOG at 1.17A resolution 2018-06-07 2019-02-27 Torra, J.,Lafaye, C.,Signor, L.,Aumonier, S.,Flors, C.,Shu, X.,Nonell, S.,Gotthard, G.,Royant, A. Tailing miniSOG: structural bases of the complex photophysics of a flavin-binding singlet oxygen photosensitizing protein. Sci Rep 2019 9 2428 2428 6HB3 30876804 Structure of Hgh1, crystal form II 2018-08-09 2019-02-27 Monkemeyer, L.,Klaips, C.L.,Balchin, D.,Korner, R.,Hartl, F.U.,Bracher, A. Chaperone Function of Hgh1 in the Biogenesis of Eukaryotic Elongation Factor 2. Mol.Cell 2019 74 88 0 6HM1 30789732 Structural and thermodynamic signatures of ligand binding to an enigmatic chitinase-D from Serratia proteamaculans 2018-09-11 2019-03-06 Madhuprakash, J.,Dalhus, B.,Vaaje-Kolstad, G.,Sakuda, S.,Podile, A.R.,Eijsink, V.G.H.,Sorlie, M. Structural and Thermodynamic Signatures of Ligand Binding to the Enigmatic Chitinase D of Serratia proteamaculans. J.Phys.Chem.B 2019 123 2270 2279 6JGU Crystal structure at atomic resolution reveals the catalytic mechanism in peptidyl-tRNA hydrolase from Acinetobacter baumannii. 2019-02-14 2019-03-06 Viswanathan, V.,Sharma, P.,Sharma, S.,Singh, T.P. Crystal structure at atomic resolution reveals the catalytic mechanism in peptidyl-tRNA hydrolase from Acinetobacter baumannii. To Be Published 0 0 0 0 6JJQ Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.99 A resolution. 2019-02-26 2019-03-06 Viswanathan, V.,Bairagya, H.R.,Sharma, P.,Sharma, S.,Singh, T.P. Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.99 A resolution. To Be Published 0 0 0 0 6F77 30771275 Crystal structure of the prephenate aminotransferase from Rhizobium meliloti 2017-12-07 2019-03-13 Giustini, C.,Graindorge, M.,Cobessi, D.,Crouzy, S.,Robin, A.,Curien, G.,Matringe, M. Tyrosine metabolism: identification of a key residue in the acquisition of prephenate aminotransferase activity by 1 beta aspartate aminotransferase. Febs J. 2019 286 2118 2134 6FOP 29870811 Glycoside hydrolase family 81 from Clostridium thermocellum (CtLam81A), Mutant E515A 2018-02-08 2019-03-13 Kumar, K.,Correia, M.A.S.,Pires, V.M.R.,Dhillon, A.,Sharma, K.,Rajulapati, V.,Fontes, C.M.G.A.,Carvalho, A.L.,Goyal, A. Novel insights into the degradation of beta-1,3-glucans by the cellulosome of Clostridium thermocellum revealed by structure and function studies of a family 81 glycoside hydrolase. Int.J.Biol.Macromol. 2018 117 890 901 6JJ1 Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.97 A resolution with disordered five N-terminal residues 2019-02-24 2019-03-13 Iqbal, N.,Sharma, P.,Chaudhary, A.,Sharma, S.,Singh, T.P. Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.97 A resolution with disordered five N-terminal residues To Be Published 0 0 0 0 6JKX Crystal structure of peptidyl-tRNA hydrolase with multiple sodium and chloride ions at 1.08 A resolution. 2019-03-03 2019-03-13 Viswanathan, V.,Sharma, P.,Bhushan, A.,Sharma, S.,Singh, T.P. Crystal structure of peptidyl-tRNA hydrolase with multiple sodium and chloride ions at 1.08 A resolution. To Be Published 0 0 0 0 6QTP 30757898 2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA 2019-02-25 2019-03-13 Gibson, E.G.,Bax, B.,Chan, P.F.,Osheroff, N. Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase. Acs Infect Dis. 2019 5 570 581 6ELS 30825403 Structure of latent apple tyrosinase (MdPPO1) 2017-09-29 2019-03-20 Kampatsikas, I.,Bijelic, A.,Pretzler, M.,Rompel, A. A Peptide-Induced Self-Cleavage Reaction Initiates the Activation of Tyrosinase. Angew.Chem.Int.Ed.Engl. 2019 58 7475 7479 6ELV 30825403 Recombinantly expressed C-terminal domain of MdPPO1 (Csole-domain) 2017-09-29 2019-03-20 Kampatsikas, I.,Bijelic, A.,Pretzler, M.,Rompel, A. A Peptide-Induced Self-Cleavage Reaction Initiates the Activation of Tyrosinase. Angew.Chem.Int.Ed.Engl. 2019 58 7475 7479 6FXV Crystal structure of ERK2 in complex with an adenosine derivative 2018-03-09 2019-03-20 Gelin, M.,Pochet, S.,Labesse, G. None To be published 0 0 0 0 6H0T 30359675 Crystal structure of native recombinant human bile salt activated lipase 2018-07-10 2019-03-27 Touvrey, C.,Courageux, C.,Guillon, V.,Terreux, R.,Nachon, F.,Brazzolotto, X. X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates. Toxicology 2019 411 15 23 6H18 30359675 Crystal structure of sarin surrogate NIMP inhibited recombinant human bile salt activated lipase 2018-07-11 2019-03-27 Touvrey, C.,Courageux, C.,Guillon, V.,Terreux, R.,Nachon, F.,Brazzolotto, X. X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates. Toxicology 2019 411 15 23 6H1A 30359675 Crystal structure of VX surrogate NEMP inhibited recombinant human bile salt activated lipase 2018-07-11 2019-03-27 Touvrey, C.,Courageux, C.,Guillon, V.,Terreux, R.,Nachon, F.,Brazzolotto, X. X-ray structures of human bile-salt activated lipase conjugated to nerve agents surrogates. Toxicology 2019 411 15 23 6H4K 30926243 Structure of the Usp25 C-terminal domain 2018-07-21 2019-03-27 Sauer, F.,Klemm, T.,Kollampally, R.B.,Tessmer, I.,Nair, R.K.,Popov, N.,Kisker, C. Differential Oligomerization of the Deubiquitinases USP25 and USP28 Regulates Their Activities. Mol.Cell 2019 74 421 0 6JNH Crystal structure of the complex of Phosphopantetheine adenylyltransferasefrom Acinetobacter baumannii with Ascorbic acid (Vitamin-C) at 2.0A resolution 2019-03-14 2019-03-27 Iqbal, N.,Gupta, A.,Sharm, P.,Singh, T.P. Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Ascorbic acid (Vitamin-C) at 2.0A resolution To Be Published 0 0 0 0 6QAA 30864579 Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide 2018-12-19 2019-03-27 Meden, A.,Knez, D.,Jukic, M.,Brazzolotto, X.,Grsic, M.,Pislar, A.,Zahirovic, A.,Kos, J.,Nachon, F.,Svete, J.,Gobec, S.,Groselj, U. Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease. Chem.Commun.(Camb.) 2019 55 3765 3768 6GDO 30908048 Trypanosoma brucei PTR1 in complex with inhibitor 2g (F240) 2018-04-24 2019-04-03 Linciano, P.,Pozzi, C.,Iacono, L.D.,di Pisa, F.,Landi, G.,Bonucci, A.,Gul, S.,Kuzikov, M.,Ellinger, B.,Witt, G.,Santarem, N.,Baptista, C.,Franco, C.,Moraes, C.B.,Muller, W.,Wittig, U.,Luciani, R.,Sesenna, A.,Quotadamo, A.,Ferrari, S.,Pohner, I.,Cordeiro-da-Silva, A.,Mangani, S.,Costantino, L.,Costi, M.P. Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem. 2019 62 3989 4012 6GEU 30269484 Crystal structure of the C230A mutant of human IBA57 2018-04-27 2019-04-03 Gourdoupis, S.,Nasta, V.,Calderone, V.,Ciofi-Baffoni, S.,Banci, L. IBA57 Recruits ISCA2 to Form a [2Fe-2S] Cluster-Mediated Complex. J.Am.Chem.Soc. 2018 140 14401 14412 6HF1 30367560 Mutant oxidoreductase fragment of mouse QSOX1 in complex with an antibody Fab 2018-08-21 2019-04-03 Javitt, G.,Grossman-Haham, I.,Alon, A.,Resnick, E.,Mutsafi, Y.,Ilani, T.,Fass, D. cis-Proline mutants of quiescin sulfhydryl oxidase 1 with altered redox properties undermine extracellular matrix integrity and cell adhesion in fibroblast cultures. Protein Sci. 2019 28 228 238 6JOG Crystal structure of the complex of phospho pantetheine adenylyl transferase from Acinetobacter baumannii with two ascorbic acid (Vitamin-C) molecules. 2019-03-20 2019-04-03 Viswanathan, V.,Gupta, A.,Bairagya, H.R.,Sharma, S.,Singh, T.P. Crystal structure of the complex of phospho pantetheine adenylyl transferase from Acinetobacter baumannii with two ascorbic acid (Vitamin-C) molecules. To Be Published 0 0 0 0 6G5Z 35503214 Choline sulfatase from Ensifer (Sinorhizobium) meliloti 2018-03-30 2019-04-10 Gavira, J.A.,Camara-Artigas, A.,Neira, J.L.,Torres de Pinedo, J.M.,Sanchez, P.,Ortega, E.,Martinez-Rodriguez, S. Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding. Acta Crystallogr D Struct Biol 2022 78 669 682 6G6K 31260268 The crystal structures of Human MYC:MAX bHLHZip complex 2018-04-01 2019-04-10 Sammak, S.,Hamdani, N.,Gorrec, F.,Allen, M.D.,Freund, S.M.V.,Bycroft, M.,Zinzalla, G. Crystal Structures and Nuclear Magnetic Resonance Studies of the Apo Form of the c-MYC:MAX bHLHZip Complex Reveal a Helical Basic Region in the Absence of DNA. Biochemistry 2019 58 3144 3154 6G6L 31260268 The crystal structures of Human MYC:MAX bHLHZip complex 2018-04-01 2019-04-10 Sammak, S.,Hamdani, N.,Gorrec, F.,Allen, M.D.,Freund, S.M.V.,Bycroft, M.,Zinzalla, G. Crystal Structures and Nuclear Magnetic Resonance Studies of the Apo Form of the c-MYC:MAX bHLHZip Complex Reveal a Helical Basic Region in the Absence of DNA. Biochemistry 2019 58 3144 3154 6H31 30901200 Staphylopine dehydrogenase in the apo state 2018-07-17 2019-04-10 Hajjar, C.,Fanelli, R.,Laffont, C.,Brutesco, C.,Cullia, G.,Tribout, M.,Nurizzo, D.,Borezee-Durant, E.,Voulhoux, R.,Pignol, D.,Lavergne, J.,Cavelier, F.,Arnoux, P. Control by Metals of Staphylopine Dehydrogenase Activity during Metallophore Biosynthesis. J.Am.Chem.Soc. 2019 141 5555 5562 6HXO 30944476 Structure of the citryl-CoA lyase core module of Chlorobium limicola ATP citrate lyase (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 6R43 30367053 Structure of P110 from Mycoplasma Genitalium complexed with 6'-SL 2019-03-21 2019-04-10 Aparicio, D.,Torres-Puig, S.,Ratera, M.,Querol, E.,Pinol, J.,Pich, O.Q.,Fita, I. Mycoplasma genitalium adhesin P110 binds sialic-acid human receptors. Nat Commun 2018 9 4471 4471 6GMU 31873734 Serum paraoxonase-1 by directed evolution with the L69G/H134R/F222S/T332S mutations 2018-05-28 2019-04-17 Ben-David, M.,Soskine, M.,Dubovetskyi, A.,Cherukuri, K.P.,Dym, O.,Sussman, J.L.,Liao, Q.,Szeler, K.,Kamerlin, S.C.L.,Tawfik, D.S. Enzyme Evolution: An Epistatic Ratchet versus a Smooth Reversible Transition. Mol.Biol.Evol. 2020 37 1133 1147 6Q8A 30995568 Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine 2018-12-14 2019-04-17 Nautiyal, M.,De Graef, S.,Pang, L.,Gadakh, B.,Strelkov, S.V.,Weeks, S.D.,Van Aerschot, A. Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases. Eur.J.Med.Chem. 2019 173 154 166 6Q8B 30995568 Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)N3-methyluridine 2018-12-14 2019-04-17 Nautiyal, M.,De Graef, S.,Pang, L.,Gadakh, B.,Strelkov, S.V.,Weeks, S.D.,Van Aerschot, A. Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases. Eur.J.Med.Chem. 2019 173 154 166 6QJF 30988255 Crystal Structure of the third PDZ domain of PSD-95 protein D332P mutant: space group C121, structure 1 2019-01-24 2019-04-17 Camara-Artigas, A.,Murciano-Calles, J.,Martinez, J.C. Conformational changes in the third PDZ domain of the neuronal postsynaptic density protein 95. Acta Crystallogr D Struct Biol 2019 75 381 391 6QJN 30988255 Crystal Structure of the third PDZ domain of PSD-95 protein D332G mutant: space group I4122 2019-01-24 2019-04-17 Camara-Artigas, A.,Murciano-Calles, J.,Martinez, J.C. Conformational changes in the third PDZ domain of the neuronal postsynaptic density protein 95. Acta Crystallogr D Struct Biol 2019 75 381 391 6R7R 30969168 Crystal structure of the glutamate transporter homologue GltTk in complex with D-aspartate 2019-03-29 2019-04-17 Arkhipova, V.,Trinco, G.,Ettema, T.W.,Jensen, S.,Slotboom, D.J.,Guskov, A. Binding and transport of D-aspartate by the glutamate transporter homolog Glt Tk . Elife 2019 8 0 0 6G9Q Ternary complex of P14 TCR with murine MHC class I H-2 Db in complex with self-antigen derived from dopamine monooxygenase. 2018-04-11 2019-04-24 Allerbring, E.,Duru, A.D.,Nygren, P.A.,Sandalova, T.,Achour, A. Structural basis for CD8+ T cells auto-reactivity in LCMV infection to be published 0 0 0 0 6H1V 30968138 The crystal structure of Pol2CORE in complex with DNA and an incoming nucleotide, carrying an Fe-S cluster 2018-07-12 2019-04-24 Ter Beek, J.,Parkash, V.,Bylund, G.O.,Osterman, P.,Sauer-Eriksson, A.E.,Johansson, E. Structural evidence for an essential Fe-S cluster in the catalytic core domain of DNA polymerase ε. Nucleic Acids Res. 2019 47 5712 5722 6H1V 30968138 The crystal structure of Pol2CORE in complex with DNA and an incoming nucleotide, carrying an Fe-S cluster 2018-07-12 2019-04-24 Ter Beek, J.,Parkash, V.,Bylund, G.O.,Osterman, P.,Sauer-Eriksson, A.E.,Johansson, E. Structural evidence for an essential Fe-S cluster in the catalytic core domain of DNA polymerase ε. Nucleic Acids Res. 2019 47 5712 5722 6IBS 30996812 Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 2018-11-30 2019-04-24 Cendron, L.,Quotadamo, A.,Maso, L.,Bellio, P.,Montanari, M.,Celenza, G.,Venturelli, A.,Costi, M.P.,Tondi, D. X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett. 2019 10 650 655 6Q30 30996812 Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 2018-12-03 2019-04-24 Cendron, L.,Quotadamo, A.,Maso, L.,Bellio, P.,Montanari, M.,Celenza, G.,Venturelli, A.,Costi, M.P.,Tondi, D. X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett. 2019 10 650 655 6Q35 30996812 Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 2018-12-03 2019-04-24 Cendron, L.,Quotadamo, A.,Maso, L.,Bellio, P.,Montanari, M.,Celenza, G.,Venturelli, A.,Costi, M.P.,Tondi, D. X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett. 2019 10 650 655 6REX 30989112 Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 6.0 2019-04-12 2019-04-24 Kovalev, K.,Polovinkin, V.,Gushchin, I.,Alekseev, A.,Shevchenko, V.,Borshchevskiy, V.,Astashkin, R.,Balandin, T.,Bratanov, D.,Vaganova, S.,Popov, A.,Chupin, V.,Buldt, G.,Bamberg, E.,Gordeliy, V. Structure and mechanisms of sodium-pumping KR2 rhodopsin. Sci Adv 2019 5 0 0 6RF5 30989112 Crystal structure of the light-driven sodium pump KR2 in the monomeric form, pH 6.0 2019-04-12 2019-04-24 Kovalev, K.,Polovinkin, V.,Gushchin, I.,Alekseev, A.,Shevchenko, V.,Borshchevskiy, V.,Astashkin, R.,Balandin, T.,Bratanov, D.,Vaganova, S.,Popov, A.,Chupin, V.,Buldt, G.,Bamberg, E.,Gordeliy, V. Structure and mechanisms of sodium-pumping KR2 rhodopsin. Sci Adv 2019 5 0 0 6RF7 30989112 Crystal structure of the light-driven sodium pump KR2 in the monomeric form, pH 8.9 2019-04-12 2019-04-24 Kovalev, K.,Polovinkin, V.,Gushchin, I.,Alekseev, A.,Shevchenko, V.,Borshchevskiy, V.,Astashkin, R.,Balandin, T.,Bratanov, D.,Vaganova, S.,Popov, A.,Chupin, V.,Buldt, G.,Bamberg, E.,Gordeliy, V. Structure and mechanisms of sodium-pumping KR2 rhodopsin. Sci Adv 2019 5 0 0 6RF9 30989112 Crystal structure of the Y154F mutant of the light-driven sodium pump KR2 in the monomeric form, pH 8.0 2019-04-12 2019-04-24 Kovalev, K.,Polovinkin, V.,Gushchin, I.,Alekseev, A.,Shevchenko, V.,Borshchevskiy, V.,Astashkin, R.,Balandin, T.,Bratanov, D.,Vaganova, S.,Popov, A.,Chupin, V.,Buldt, G.,Bamberg, E.,Gordeliy, V. Structure and mechanisms of sodium-pumping KR2 rhodopsin. Sci Adv 2019 5 0 0 6RFC 30989112 Crystal structure of the potassium-pumping G263F mutant of the light-driven sodium pump KR2 in the monomeric form, pH 4.3 2019-04-12 2019-04-24 Kovalev, K.,Polovinkin, V.,Gushchin, I.,Alekseev, A.,Shevchenko, V.,Borshchevskiy, V.,Astashkin, R.,Balandin, T.,Bratanov, D.,Vaganova, S.,Popov, A.,Chupin, V.,Buldt, G.,Bamberg, E.,Gordeliy, V. Structure and mechanisms of sodium-pumping KR2 rhodopsin. Sci Adv 2019 5 0 0 6RGH 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. First structure of the series with 15 KGy dose. 2019-04-16 2019-04-24 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6GCM Escherichia coli DPS 2018-04-18 2019-05-01 Kovalenko, V.V.,Loiko, N.G.,Tereshkin, E.V.,Tereshkina, K.B.,Chulichkov, A.L.,Popov, A.N.,Krupyanskii, Y.F. Escherichia coli DPS To Be Published 0 0 0 0 6RGP 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. Second structure of the series with 165 KGy dose. 2019-04-17 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHH 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. Third structure of the series with 315 KGy dose. 2019-04-20 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHI 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. Ninth structure of the series with 1215 KGy dose. 2019-04-20 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHO 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. Twentieth structure of the series with 4065 KGy dose. 2019-04-22 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHP 31478903 Single crystal serial study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi at sub-atomic resolution. Twenty first structure of the series with 4415 KGy dose (collected after refreezing). 2019-04-22 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHR 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. First structure of the series with 15 KGy dose. 2019-04-22 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHU 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. Second structure of the series with 165 KGy dose. 2019-04-22 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RHX 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. Third structure of the series with 315 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RI0 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. Ninth structure of the series with 1215 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RI2 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by chloride anions at sub-atomic resolution. Twentieth structure of the series with 4065 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RI4 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. First structure of the series with 13 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RI6 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Second structure of the series with 400 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RI8 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Third structure of the series with 800 KGy dose. 2019-04-23 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RII 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Fourth structure of the series with 1200 KGy dose. 2019-04-24 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RIK 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Thirteenth structure of the series with 5200 KGy dose. 2019-04-24 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6RIL 31478903 Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Fourteenth structure of the series with 5600 KGy dose (data was collected after refreezing). 2019-04-24 2019-05-01 Polyakov, K.M.,Gavryushov, S.,Fedorova, T.V.,Glazunova, O.A.,Popov, A.N. The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism. Acta Crystallogr D Struct Biol 2019 75 804 816 6GFA 31068676 Structure of Nucleotide binding domain of HSP110, ATP and Mg2+ complexed 2018-04-29 2019-05-08 Gozzi, G.J.,Gonzalez, D.,Boudesco, C.,Dias, A.M.M.,Gotthard, G.,Uyanik, B.,Dondaine, L.,Marcion, G.,Hermetet, F.,Denis, C.,Hardy, L.,Suzanne, P.,Douhard, R.,Jego, G.,Dubrez, L.,Demidov, O.N.,Neiers, F.,Briand, L.,Sopkova-de Oliveira Santos, J.,Voisin-Chiret, A.S.,Garrido, C. Selecting the first chemical molecule inhibitor of HSP110 for colorectal cancer therapy. Cell Death Differ. 2020 27 117 129 6GXK 30996776 Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. 2018-06-27 2019-05-08 Lolli, M.L.,Carnovale, I.M.,Pippione, A.C.,Wahlgren, W.Y.,Bonanni, D.,Marini, E.,Zonari, D.,Gallicchio, M.,Boscaro, V.,Goyal, P.,Friemann, R.,Rolando, B.,Bagnati, R.,Adinolfi, S.,Oliaro-Bosso, S.,Boschi, D. Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. Acs Med.Chem.Lett. 2019 10 437 443 6H24 31063152 X-Ray Crystal Structure of the MSBI1.176 WH1 Domain, a Replication Protein Isolated from a Multiple Sclerosis Patient 2018-07-13 2019-05-15 Kilic, T.,Popov, A.N.,Burk-Korner, A.,Koromyslova, A.,Zur Hausen, H.,Bund, T.,Hansman, G.S. Structural analysis of a replication protein encoded by a plasmid isolated from a multiple sclerosis patient. Acta Crystallogr D Struct Biol 2019 75 498 504 6H24 31063152 X-Ray Crystal Structure of the MSBI1.176 WH1 Domain, a Replication Protein Isolated from a Multiple Sclerosis Patient 2018-07-13 2019-05-15 Kilic, T.,Popov, A.N.,Burk-Korner, A.,Koromyslova, A.,Zur Hausen, H.,Bund, T.,Hansman, G.S. Structural analysis of a replication protein encoded by a plasmid isolated from a multiple sclerosis patient. Acta Crystallogr D Struct Biol 2019 75 498 504 6RHF 31116222 Structure of Chloroflexus aggregans Cagg_3753 LOV domain C85A variant (CagFbFP) 2019-04-19 2019-05-15 Nazarenko, V.V.,Remeeva, A.,Yudenko, A.,Kovalev, K.,Dubenko, A.,Goncharov, I.M.,Kuzmichev, P.,Rogachev, A.V.,Buslaev, P.,Borshchevskiy, V.,Mishin, A.,Dhoke, G.V.,Schwaneberg, U.,Davari, M.D.,Jaeger, K.E.,Krauss, U.,Gordeliy, V.,Gushchin, I. A thermostable flavin-based fluorescent protein from Chloroflexus aggregans: a framework for ultra-high resolution structural studies. Photochem. Photobiol. Sci. 2019 18 1793 1805 6RHG 31116222 Structure of Chloroflexus aggregans Cagg_3753 LOV domain 2019-04-19 2019-05-15 Nazarenko, V.V.,Remeeva, A.,Yudenko, A.,Kovalev, K.,Dubenko, A.,Goncharov, I.M.,Kuzmichev, P.,Rogachev, A.V.,Buslaev, P.,Borshchevskiy, V.,Mishin, A.,Dhoke, G.V.,Schwaneberg, U.,Davari, M.D.,Jaeger, K.E.,Krauss, U.,Gordeliy, V.,Gushchin, I. A thermostable flavin-based fluorescent protein from Chloroflexus aggregans: a framework for ultra-high resolution structural studies. Photochem. Photobiol. Sci. 2019 18 1793 1805 6GOY 31285624 Structure of mEos4b in the green fluorescent state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GOY 31285624 Structure of mEos4b in the green fluorescent state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GP0 31285624 Structure of mEos4b in the red fluorescent state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GP0 31285624 Structure of mEos4b in the red fluorescent state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GP1 31285624 Structure of mEos4b in the red long-lived dark state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GP1 31285624 Structure of mEos4b in the red long-lived dark state 2018-06-04 2019-05-22 De Zitter, E.,Thedie, D.,Monkemoller, V.,Hugelier, S.,Beaudouin, J.,Adam, V.,Byrdin, M.,Van Meervelt, L.,Dedecker, P.,Bourgeois, D. Mechanistic investigation of mEos4b reveals a strategy to reduce track interruptions in sptPALM. Nat.Methods 2019 16 707 710 6GO6 31138645 TdT chimera (Loop1 of pol mu) - ternary complex with downstream dsDNA 2018-06-01 2019-06-05 Loc'h, J.,Gerodimos, C.A.,Rosario, S.,Tekpinar, M.,Lieber, M.R.,Delarue, M. Structural evidence for an intransbase selection mechanism involving Loop1 in polymerase mu at an NHEJ double-strand break junction. J.Biol.Chem. 2019 294 10579 10595 6GF8 31300655 Molecular basis of egg coat filament cross-linking: structure of the glycosylated ZP1 ZP-N1 domain homodimer 2018-04-29 2019-06-19 Nishimura, K.,Dioguardi, E.,Nishio, S.,Villa, A.,Han, L.,Matsuda, T.,Jovine, L. Molecular basis of egg coat cross-linking sheds light on ZP1-associated female infertility. Nat Commun 2019 10 3086 3086 6GMV MamM CTD - Nickel form 2018-05-28 2019-06-19 Barber-Zucker, S.,Zarivach, R. MamM CTD - Nickel form To Be Published 0 0 0 0 6GQ0 Crystal structure of GanP, a glucose-galactose binding protein from Geobacillus stearothermophilus 2018-06-07 2019-06-19 Sherf, D.,Zehavi, A.,Lansky, S.,Shoham, Y.,Shoham, G. The crystal structure of GanP, a glucose-galactose binding protein from Gebacillus Stearothermophilus To Be Published 0 0 0 0 6GRL Structure of imine reductase (apo form) at 1.6 A resolution from Saccharomonospora xinjiangensis 2018-06-11 2019-06-19 Hasan, M.,Gand, M.,Logan, D.T.,Hoehne, M. Structure of imine reductase (apo form) at 1.6 A resolution from Saccharomonospora xinjiangensis To Be Published 0 0 0 0 6HF7 31396026 Crystal structure of the adenylate kinase from Methanothermococcus thermolithotrophicus co-crystallized with Tb-Xo4 2018-08-21 2019-06-19 Engilberge, S.,Wagner, T.,Santoni, G.,Breyton, C.,Shima, S.,Franzetti, B.,Riobe, F.,Maury, O.,Girard, E. Protein crystal structure determination with the crystallophore, a nucleating and phasing agent. J.Appl.Crystallogr. 2019 52 722 731 6HK1 31396026 Crystal structure of the Thiazole synthase from Methanothermococcus thermolithotrophicus co-crystallized with Tb-Xo4 2018-09-05 2019-06-19 Engilberge, S.,Wagner, T.,Santoni, G.,Breyton, C.,Shima, S.,Franzetti, B.,Riobe, F.,Maury, O.,Girard, E. Protein crystal structure determination with the crystallophore, a nucleating and phasing agent. J.Appl.Crystallogr. 2019 52 722 731 6QXD 31202126 Crystal Structure of tyrosinase from Bacillus megaterium with JKB inhibitor in the active site. 2019-03-07 2019-06-19 Ielo, L.,Deri, B.,Germano, M.P.,Vittorio, S.,Mirabile, S.,Gitto, R.,Rapisarda, A.,Ronsisvalle, S.,Floris, S.,Pazy, Y.,Fais, A.,Fishman, A.,De Luca, L. Exploiting the 1-(4-fluorobenzyl)piperazine fragment for the development of novel tyrosinase inhibitors as anti-melanogenic agents: Design, synthesis, structural insights and biological profile. Eur.J.Med.Chem. 2019 178 380 389 6I4K 31199804 Crystal Structure of Plasmodium falciparum actin I (G115A mutant) in the Ca-ATP state 2018-11-09 2019-06-26 Kumpula, E.P.,Lopez, A.J.,Tajedin, L.,Han, H.,Kursula, I. Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation. Plos Biol. 2019 17 0 0 6RCV 31204103 PfRH5 bound to monoclonal antibodies R5.011 and R5.016 2019-04-11 2019-06-26 Alanine, D.G.W.,Quinkert, D.,Kumarasingha, R.,Mehmood, S.,Donnellan, F.R.,Minkah, N.K.,Dadonaite, B.,Diouf, A.,Galaway, F.,Silk, S.E.,Jamwal, A.,Marshall, J.M.,Miura, K.,Foquet, L.,Elias, S.C.,Labbe, G.M.,Douglas, A.D.,Jin, J.,Payne, R.O.,Illingworth, J.J.,Pattinson, D.J.,Pulido, D.,Williams, B.G.,de Jongh, W.A.,Wright, G.J.,Kappe, S.H.I.,Robinson, C.V.,Long, C.A.,Crabb, B.S.,Gilson, P.R.,Higgins, M.K.,Draper, S.J. Human Antibodies that Slow Erythrocyte Invasion Potentiate Malaria-Neutralizing Antibodies. Cell 2019 178 216 0 6QWV 31278906 SARM1 SAM1-2 domains 2019-03-06 2019-07-03 Sporny, M.,Guez-Haddad, J.,Lebendiker, M.,Ulisse, V.,Volf, A.,Mim, C.,Isupov, M.N.,Opatowsky, Y. Structural Evidence for an Octameric Ring Arrangement of SARM1. J.Mol.Biol. 2019 431 3591 3605 6R7A 31223457 Ligand complex of RORg LBD 2019-03-28 2019-07-03 von Berg, S.,Xue, Y.,Collins, M.,Llinas, A.,Olsson, R.I.,Halvarsson, T.,Lindskog, M.,Malmberg, J.,Jirholt, J.,Krutrok, N.,Ramnegard, M.,Brannstrom, M.,Lundqvist, A.,Lepisto, M.,Aagaard, A.,McPheat, J.,Hansson, E.L.,Chen, R.,Xiong, Y.,Hansson, T.G.,Narjes, F. Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett. 2019 10 972 977 6GX2 Blood group synthase AAGlyB in complex with UDP-GalNAc and cryoprotected with glycerol 2018-06-26 2019-07-10 Rocha, J.,Batot, G.O.,Palcic, M.M.,Breton, C.,Royant, A. Blood group synthase AAGlyB in complex with UDP-GalNAc and cryoprotected with glycerol To be published 0 0 0 0 6QLP 31246331 Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 3 2019-02-01 2019-07-10 Kumar, R.,Ignjatovic, M.M.,Peterson, K.,Olsson, M.,Leffler, H.,Ryde, U.,Nilsson, U.J.,Logan, D.T. Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions. Chemmedchem 2019 14 1528 1536 6RAR 31312841 Pmar-Lig_PreS3-Mn 2019-04-07 2019-07-10 Williamson, A.,Leiros, H.S. Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res. 2019 47 7147 7162 6RCE 31312841 Pmar-Lig_PreS3 2019-04-11 2019-07-10 Williamson, A.,Leiros, H.S. Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res. 2019 47 7147 7162 6IBO 31296563 Catalytic deficiency of O-GlcNAc transferase leads to X-linked intellectual disability 2018-11-30 2019-07-24 Pravata, V.M.,Muha, V.,Gundogdu, M.,Ferenbach, A.T.,Kakade, P.S.,Vandadi, V.,Wilmes, A.C.,Borodkin, V.S.,Joss, S.,Stavridis, M.P.,van Aalten, D.M.F. Catalytic deficiency of O-GlcNAc transferase leads to X-linked intellectual disability. Proc.Natl.Acad.Sci.USA 2019 116 14961 14970 6QKD CRYSTAL STRUCTURE OF vhh-based FAB-fragment of antibody BCD-085 2019-01-29 2019-07-24 Kostareva, O.S.,Kolyadenko, I.A.,Ulitin, A.B.,Ekimova, V.M.,Evdokimov, S.R.,Garber, M.B.,Tishchenko, T.V.,Gabdulkhakov, A.G. Fab Fragment of VHH-Based Antibody Netakimab: Crystal Structure and Modeling Interaction with Cytokine IL-17A Crystals 2019 0 0 0 6SBS 31552000 YtrA from Sulfolobus acidocaldarius, a GntR-family transcription factor 2019-07-22 2019-07-31 Lemmens, L.,Tilleman, L.,De Koning, E.,Valegard, K.,Lindas, A.C.,Van Nieuwerburgh, F.,Maes, D.,Peeters, E. YtrASa, a GntR-Family Transcription Factor, Represses Two Genetic Loci Encoding Membrane Proteins inSulfolobus acidocaldarius. Front Microbiol 2019 10 2084 2084 6H4L 31856237 Structure of Titin M4 trigonal form 2018-07-21 2019-08-07 Chatziefthimiou, S.D.,Hornburg, P.,Sauer, F.,Mueller, S.,Ugurlar, D.,Xu, E.R.,Wilmanns, M. Structural diversity in the atomic resolution 3D fingerprint of the titin M-band segment. Plos One 2019 14 0 0 6QZ6 31339316 Structure of Mcl-1 in complex with compound 8b 2019-03-11 2019-08-07 Szlavik, Z.,Ondi, L.,Csekei, M.,Paczal, A.,Szabo, Z.B.,Radics, G.,Murray, J.,Davidson, J.,Chen, I.,Davis, B.,Hubbard, R.E.,Pedder, C.,Dokurno, P.,Surgenor, A.,Smith, J.,Robertson, A.,LeToumelin-Braizat, G.,Cauquil, N.,Zarka, M.,Demarles, D.,Perron-Sierra, F.,Claperon, A.,Colland, F.,Geneste, O.,Kotschy, A. Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem. 2019 62 6913 6924 6QZ8 31339316 Structure of Mcl-1 in complex with compound 10d 2019-03-11 2019-08-07 Szlavik, Z.,Ondi, L.,Csekei, M.,Paczal, A.,Szabo, Z.B.,Radics, G.,Murray, J.,Davidson, J.,Chen, I.,Davis, B.,Hubbard, R.E.,Pedder, C.,Dokurno, P.,Surgenor, A.,Smith, J.,Robertson, A.,LeToumelin-Braizat, G.,Cauquil, N.,Zarka, M.,Demarles, D.,Perron-Sierra, F.,Claperon, A.,Colland, F.,Geneste, O.,Kotschy, A. Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem. 2019 62 6913 6924 6S1R 31371524 Structure of fission yeast Mis16 bound to histone H4 2019-06-19 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 6H81 MamM CTD E289H - Nickel form 2018-08-01 2019-08-14 Barber-Zucker, S.,Zarivach, R. MMamM CTD E289H - Nickel form To Be Published 0 0 0 0 6H83 MamM CTD D249H - Copper form 2018-08-01 2019-08-14 Barber-Zucker, S.,Zarivach, R. MamM CTD D249H - Copper form To Be Published 0 0 0 0 6H84 MamM CTD D249H - Cadmium form 2018-08-01 2019-08-14 Barber-Zucker, S.,Zarivach, R. MamM CTD D249H - Cadmium form To Be Published 0 0 0 0 6HJD 31439922 Cholera toxin classical B-pentamer in complex with Lewis-x 2018-09-03 2019-08-14 Heim, J.B.,Hodnik, V.,Heggelund, J.E.,Anderluh, G.,Krengel, U. Crystal structures of cholera toxin in complex with fucosylated receptors point to importance of secondary binding site. Sci Rep 2019 9 12243 12243 6RTQ Hoefavidin P61C mutant generates a stabilized octamer 2019-05-26 2019-08-14 Avraham, O.,Levi-Kalisman, Y.,Livnah, O. Generating a High Valency Biotin Binder by Selecting Uniform Protein Assemblies via Crystallization Crystals 2019 0 0 0 6HIT 31397324 The crystal structure of haemoglobin from Atlantic cod 2018-08-30 2019-08-21 Helland, R.,Bjorkeng, E.K.,Rothweiler, U.,Sydnes, M.O.,Pampanin, D.M. The crystal structure of haemoglobin from Atlantic cod. Acta Crystallogr.,Sect.F 2019 75 537 542 6QP8 31417095 Drosophila Semaphorin 2b 2019-02-13 2019-08-21 Rozbesky, D.,Robinson, R.A.,Jain, V.,Renner, M.,Malinauskas, T.,Harlos, K.,Siebold, C.,Jones, E.Y. Diversity of oligomerization in Drosophila semaphorins suggests a mechanism of functional fine-tuning. 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Cell Chem Biol 2021 28 26 0 6ZE0 Orthorhombic 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 6SP5 34094357 Structure of hyperstable haloalkane dehalogenase variant DhaA115 2019-08-30 2020-11-18 Markova, K.,Chmelova, K.,Marques, S.M.,Carpentier, P.,Bednar, D.,Damborsky, J.,Marek, M. Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst. Chem Sci 2020 11 11162 11178 6SP8 34094357 Structure of hyperstable haloalkane dehalogenase variant DhaA115 prepared by the 'soak-and-freeze' method under 150 bar of krypton pressure 2019-08-31 2020-11-18 Markova, K.,Chmelova, K.,Marques, S.M.,Carpentier, P.,Bednar, D.,Damborsky, J.,Marek, M. Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst. Chem Sci 2020 11 11162 11178 6T4R 33296386 Crystal structure of Trypanosoma brucei Morn1 2019-10-14 2020-11-18 Sajko, S.,Grishkovskaya, I.,Kostan, J.,Graewert, M.,Setiawan, K.,Trubestein, L.,Niedermuller, K.,Gehin, C.,Sponga, A.,Puchinger, M.,Gavin, A.C.,Leonard, T.A.,Svergun, D.I.,Smith, T.K.,Morriswood, B.,Djinovic-Carugo, K. Structures of three MORN repeat proteins and a re-evaluation of the proposed lipid-binding properties of MORN repeats. Plos One 2020 15 0 0 6T5X 33388594 Crystal structure of Salmonella typhimurium FabG in complex with NADPH at 1.5 A resolution 2019-10-17 2020-11-18 Vella, P.,Rudraraju, R.S.,Lundback, T.,Axelsson, H.,Almqvist, H.,Vallin, M.,Schneider, G.,Schnell, R. A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem. 2021 30 115898 115898 6T68 33296386 Crystal structure of Trypanosoma brucei Morn1 2019-10-17 2020-11-18 Sajko, S.,Grishkovskaya, I.,Kostan, J.,Graewert, M.,Setiawan, K.,Trubestein, L.,Niedermuller, K.,Gehin, C.,Sponga, A.,Puchinger, M.,Gavin, A.C.,Leonard, T.A.,Svergun, D.I.,Smith, T.K.,Morriswood, B.,Djinovic-Carugo, K. Structures of three MORN repeat proteins and a re-evaluation of the proposed lipid-binding properties of MORN repeats. Plos One 2020 15 0 0 6T6N 33388594 Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution 2019-10-18 2020-11-18 Vella, P.,Rudraraju, R.S.,Lundback, T.,Axelsson, H.,Almqvist, H.,Vallin, M.,Schneider, G.,Schnell, R. A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem. 2021 30 115898 115898 6T6P 33388594 Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) at 1.57 A resolution 2019-10-18 2020-11-18 Vella, P.,Rudraraju, R.S.,Lundback, T.,Axelsson, H.,Almqvist, H.,Vallin, M.,Schneider, G.,Schnell, R. A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem. 2021 30 115898 115898 6T77 33388594 Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution 2019-10-21 2020-11-18 Vella, P.,Rudraraju, R.S.,Lundback, T.,Axelsson, H.,Almqvist, H.,Vallin, M.,Schneider, G.,Schnell, R. A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem. 2021 30 115898 115898 6TA8 Crystal structure of the epimerization domain from the third module of tyrocidine synthetase B, TycB3(E) 2019-10-29 2020-11-18 Fage, C.D.,Kosol, S.,Jenner, M.,Oster, C.,Gallo, A.,Kaniusaite, M.,Steinbach, R.,Staniforth, M.,Stavros, V.G.,Marahiel, M.A.,Cryle, M.J.,Lewandowski, J.R. Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases Acs Catalysis 2021 0 0 0 6TCT MakD from the mak operon of Vibrio cholerae 2019-11-06 2020-11-18 Persson, K.,Nagampalli, R.,Heidler, T.,Wai, S.N. MakD from the mak operon of Vibrio cholerae To Be Published 0 0 0 0 6TQR 33124732 The crystal structure of the MSP domain of human VAP-A in complex with the Phospho-FFAT motif of STARD3. 2019-12-17 2020-11-18 Di Mattia, T.,Martinet, A.,Ikhlef, S.,McEwen, A.G.,Nomine, Y.,Wendling, C.,Poussin-Courmontagne, P.,Voilquin, L.,Eberling, P.,Ruffenach, F.,Cavarelli, J.,Slee, J.,Levine, T.P.,Drin, G.,Tomasetto, C.,Alpy, F. FFAT motif phosphorylation controls formation and lipid transfer function of inter-organelle contacts. Embo J. 2020 39 0 0 6YIR 33177617 Crystal structure of Bacillus subtilis MsmX ATPase 2020-04-01 2020-11-18 Leisico, F.,Godinho, L.M.,Goncalves, I.C.,Silva, S.P.,Carneiro, B.,Romao, M.J.,Santos-Silva, T.,de Sa-Nogueira, I. Multitask ATPases (NBDs) of bacterial ABC importers type I and their interspecies exchangeability. Sci Rep 2020 10 19564 19564 7AHK 33208356 Crystal structure of the outward-facing state of the substrate-free Na+-only bound glutamate transporter homolog GltPh 2020-09-24 2020-11-18 Alleva, C.,Kovalev, K.,Astashkin, R.,Berndt, M.I.,Baeken, C.,Balandin, T.,Gordeliy, V.,Fahlke, C.,Machtens, J.P. Na + -dependent gate dynamics and electrostatic attraction ensure substrate coupling in glutamate transporters. Sci Adv 2020 6 0 0 6TFL 34284708 Lsm protein (SmAP) from Halobacterium salinarum 2019-11-14 2020-11-25 Fando, M.S.,Mikhaylina, A.O.,Lekontseva, N.V.,Tishchenko, S.V.,Nikulin, A.D. Structure and RNA-Binding Properties of Lsm Protein from Halobacterium salinarum. Biochemistry Mosc. 2021 86 833 842 6WGD 33166469 Crystal structure of a 6-phospho-beta-glucosidase from Bacillus licheniformis 2020-04-05 2020-11-25 Veldman, W.,Liberato, M.V.,Almeida, V.M.,Souza, V.P.,Frutuoso, M.A.,Marana, S.R.,Moses, V.,Tastan Bishop, O.,Polikarpov, I. X-ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6-Phospho-beta-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis . J.Chem.Inf.Model. 2020 60 6392 6407 6ZYV 33257570 Structure of a Plasmodium PIR protein ectodomain 2020-08-03 2020-11-25 Harrison, T.E.,Reid, A.J.,Cunningham, D.,Langhorne, J.,Higgins, M.K. Structure of the Plasmodium -interspersed repeat proteins of the malaria parasite. Proc.Natl.Acad.Sci.USA 2020 117 32098 32104 6LE1 33860980 Structure of RRM2 domain of DND1 protein 2019-11-23 2020-12-02 Kumari, P.,Bhavesh, N.S. Human DND1-RRM2 forms a non-canonical domain swapped dimer. Protein Sci. 2021 30 1184 1195 6TII Crystal structure of penicillin-binding protein 2 from Yersinia pestis 2019-11-22 2020-12-02 Pankov, G. The structure of penicillin-binding protein 2 from Yersinia pestis To Be Published 0 0 0 0 6Z27 33209319 Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV LCP crystallization 2020-05-15 2020-12-02 Selikhanov, G.,Fufina, T.,Vasilieva, L.,Betzel, C.,Gabdulkhakov, A. Novel approaches for the lipid sponge phase crystallization of the Rhodobacter sphaeroides photosynthetic reaction center. Iucrj 2020 7 1084 1091 7AKN Thermolysin from Bacillus thermoproteolyticus 2020-10-01 2020-12-02 Boikova, A.S.,Ilina, K.B.,Marchenkova, M.A.,Pisarevsky, Y.V.,Timofeev, V.I.,Kovalchuk, M.V. Thermolysin from Bacillus thermoproteolyticus To Be Published 0 0 0 0 7AQP T262S, A251S, L254S, L211Q mutant of carboxypeptidase T from Thermoactinomyces vulgaris 2020-10-22 2020-12-02 Timofeev, V.I.,Akparov, V.K.,Kuranova, I.P. T262S, A251S, L254S, L211Q mutant of carboxypeptidase T from Thermoactinomyces vulgaris To Be Published 0 0 0 0 6Z5O 33263331 CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH COENZYME-A AND OXIDISED NICOTINAMIDE ADENINE DINUCLEOTIDE 2020-05-27 2020-12-09 Sridhar, S.,Schmitz, W.,Hiltunen, J.K.,Venkatesan, R.,Bergmann, U.,Kiema, T.R.,Wierenga, R.K. Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites. Acta Crystallogr D Struct Biol 2020 76 1256 1269 7AGP 33237724 Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis 2020-09-23 2020-12-09 Grabowska, A.D.,Brison, Y.,Maveyraud, L.,Gavalda, S.,Faille, A.,Nahoum, V.,Bon, C.,Guilhot, C.,Pedelacq, J.D.,Chalut, C.,Mourey, L. Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol. 2020 15 3206 3216 7AHB 33237724 Acyltransferase domain of the polyketide synthase PpsC of Mycobacterium tuberculosis 2020-09-24 2020-12-09 Grabowska, A.D.,Brison, Y.,Maveyraud, L.,Gavalda, S.,Faille, A.,Nahoum, V.,Bon, C.,Guilhot, C.,Pedelacq, J.D.,Chalut, C.,Mourey, L. Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol. 2020 15 3206 3216 6TK9 Purine-nucleoside phosphorylase from Thermus thermophilus 2019-11-28 2020-12-16 Timofeev, V.I.,Abramchik, Y.A.,Kostromina, M.A.,Tuzova, E.S.,Esipov, R.S.,Kuranova, I.P. Purine-nucleoside phosphorylase from Thermus thermophilus To Be Published 0 0 0 0 7AGS 33237724 Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated MethylMalonyl-CoenzymeA 2020-09-23 2020-12-16 Grabowska, A.D.,Brison, Y.,Maveyraud, L.,Gavalda, S.,Faille, A.,Nahoum, V.,Bon, C.,Guilhot, C.,Pedelacq, J.D.,Chalut, C.,Mourey, L. Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol. 2020 15 3206 3216 7AGT 33237724 Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated with Malonyl-coenzyme A 2020-09-23 2020-12-16 Grabowska, A.D.,Brison, Y.,Maveyraud, L.,Gavalda, S.,Faille, A.,Nahoum, V.,Bon, C.,Guilhot, C.,Pedelacq, J.D.,Chalut, C.,Mourey, L. Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol. 2020 15 3206 3216 7AGU 33237724 Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated with MethylMalonyl-coenzyme A 2020-09-23 2020-12-16 Grabowska, A.D.,Brison, Y.,Maveyraud, L.,Gavalda, S.,Faille, A.,Nahoum, V.,Bon, C.,Guilhot, C.,Pedelacq, J.D.,Chalut, C.,Mourey, L. Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol. 2020 15 3206 3216 6ZQQ 33357379 Structure of the Pmt3-MIR domain with bound ligands 2020-07-10 2020-12-23 Chiapparino, A.,Grbavac, A.,Jonker, H.R.,Hackmann, Y.,Mortensen, S.,Zatorska, E.,Schott, A.,Stier, G.,Saxena, K.,Wild, K.,Schwalbe, H.,Strahl, S.,Sinning, I. Functional implications of MIR domains in protein O -mannosylation. Elife 2020 9 0 0 7A76 33326741 Bacillithiol Disulfide Reductase Bdr (YpdA) from Bacillus cereus 2020-08-27 2020-12-30 Hammerstad, M.,Gudim, I.,Hersleth, H.P. The Crystal Structures of Bacillithiol Disulfide Reductase Bdr (YpdA) Provide Structural and Functional Insight into a New Type of FAD-Containing NADPH-Dependent Oxidoreductase. Biochemistry 2020 59 4793 4798 7AAS 33316743 Crystal structure of nitrosoglutathione reductase (GSNOR) from Chlamydomonas reinhardtii 2020-09-04 2020-12-30 Tagliani, A.,Rossi, J.,Marchand, C.H.,De Mia, M.,Tedesco, D.,Gurrieri, L.,Meloni, M.,Falini, G.,Trost, P.,Lemaire, S.D.,Fermani, S.,Zaffagnini, M. Structural and functional insights into nitrosoglutathione reductase from Chlamydomonas reinhardtii. Redox Biol 2020 38 101806 101806 7K17 33385326 Re-refined crystal structure of DNA-dependent protein kinase catalytic subunit complexed with Ku80 C-terminal helix 2020-09-07 2021-01-06 Chen, X.,Xu, X.,Chen, Y.,Cheung, J.C.,Wang, H.,Jiang, J.,de Val, N.,Fox, T.,Gellert, M.,Yang, W. Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell 2021 81 801 0 6ZDY 33359632 Crystal structure of WT murine S100A9 bound to calcium and zinc 2020-06-15 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 7AXC 33361153 Crystal structure of the hPXR-LBD in complex with ferutinine 2020-11-09 2021-01-13 Delfosse, V.,Huet, T.,Harrus, D.,Granell, M.,Bourguet, M.,Gardia-Parege, C.,Chiavarina, B.,Grimaldi, M.,Le Mevel, S.,Blanc, P.,Huang, D.,Gruszczyk, J.,Demeneix, B.,Cianferani, S.,Fini, J.B.,Balaguer, P.,Bourguet, W. Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7AXD 33361153 Crystal structure of the hPXR-LBD in complex with fipronil 2020-11-09 2021-01-13 Delfosse, V.,Huet, T.,Harrus, D.,Granell, M.,Bourguet, M.,Gardia-Parege, C.,Chiavarina, B.,Grimaldi, M.,Le Mevel, S.,Blanc, P.,Huang, D.,Gruszczyk, J.,Demeneix, B.,Cianferani, S.,Fini, J.B.,Balaguer, P.,Bourguet, W. Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6S6E 34127663 Crystal structure of the engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL) 2019-07-03 2021-01-27 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 6TIS 33544140 DROSOPHILA GDP-TUBULIN 2019-11-22 2021-01-27 Ayukawa, R.,Iwata, S.,Imai, H.,Kamimura, S.,Hayashi, M.,Ngo, K.X.,Minoura, I.,Uchimura, S.,Makino, T.,Shirouzu, M.,Shigematsu, H.,Sekimoto, K.,Gigant, B.,Muto, E. GTP-dependent formation of straight tubulin oligomers leads to microtubule nucleation. J.Cell Biol. 2021 220 0 0 6TUV 34529927 Crystal structure of Mindy1 in complex with Lys48 linked di-ubiquitin 2020-01-08 2021-01-27 Abdul Rehman, S.A.,Armstrong, L.A.,Lange, S.M.,Kristariyanto, Y.A.,Grawert, T.W.,Knebel, A.,Svergun, D.I.,Kulathu, Y. Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2. Mol.Cell 2021 81 4176 0 6TY2 35798161 CT PART CRYSTAL STRUCTURE OF THE RYMV-ENCODED VIRAL RNA SILENCING SUPPRESSOR P1 2020-01-15 2021-01-27 Poignavent, V.,Hoh, F.,Terral, G.,Yang, Y.,Gillet, F.X.,Kim, J.H.,Allemand, F.,Lacombe, E.,Brugidou, C.,Cianferani, S.,Demene, H.,Vignols, F. A Flexible and Original Architecture of Two Unrelated Zinc Fingers Underlies the Role of the Multitask P1 in RYMV Spread. J.Mol.Biol. 2022 434 167715 167715 6XT8 Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-2 2020-01-15 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 6XTG 34119488 Ab 1116NS19.9 bound to CA19-9 2020-01-16 2021-01-27 Borenstein-Katz, A.,Warszawski, S.,Amon, R.,Eilon, M.,Cohen-Dvashi, H.,Leviatan Ben-Arye, S.,Tasnima, N.,Yu, H.,Chen, X.,Padler-Karavani, V.,Fleishman, S.J.,Diskin, R. Biomolecular Recognition of the Glycan Neoantigen CA19-9 by Distinct Antibodies. J.Mol.Biol. 2021 433 167099 167099 6XUD 34119488 Apo Ab 1116NS19.9 2020-01-19 2021-01-27 Borenstein-Katz, A.,Warszawski, S.,Amon, R.,Eilon, M.,Cohen-Dvashi, H.,Leviatan Ben-Arye, S.,Tasnima, N.,Yu, H.,Chen, X.,Padler-Karavani, V.,Fleishman, S.J.,Diskin, R. Biomolecular Recognition of the Glycan Neoantigen CA19-9 by Distinct Antibodies. J.Mol.Biol. 2021 433 167099 167099 6XYC 34059129 Truncated form of carbohydrate esterase from gut microbiota 2020-01-30 2021-01-27 Hameleers, L.,Penttinen, L.,Ikonen, M.,Jaillot, L.,Faure, R.,Terrapon, N.,Deuss, P.J.,Hakulinen, N.,Master, E.R.,Jurak, E. Polysaccharide utilization loci-driven enzyme discovery reveals BD-FAE: a bifunctional feruloyl and acetyl xylan esterase active on complex natural xylans. Biotechnol Biofuels 2021 14 127 127 6XYC 34059129 Truncated form of carbohydrate esterase from gut microbiota 2020-01-30 2021-01-27 Hameleers, L.,Penttinen, L.,Ikonen, M.,Jaillot, L.,Faure, R.,Terrapon, N.,Deuss, P.J.,Hakulinen, N.,Master, E.R.,Jurak, E. Polysaccharide utilization loci-driven enzyme discovery reveals BD-FAE: a bifunctional feruloyl and acetyl xylan esterase active on complex natural xylans. Biotechnol Biofuels 2021 14 127 127 6SRU 33437940 Structure of Ig-like V-type domian of mouse Programmed cell death 1 ligand 1 (PD-L1) 2019-09-06 2021-02-03 Magiera-Mularz, K.,Kocik, J.,Musielak, B.,Plewka, J.,Sala, D.,Machula, M.,Grudnik, P.,Hajduk, M.,Czepiel, M.,Siedlar, M.,Holak, T.A.,Skalniak, L. Human and mouse PD-L1: similar molecular structure, but different druggability profiles. Iscience 2021 24 101960 101960 6XYJ Hfq from E.coli with inserted long loop L4 sequence 2020-01-30 2021-02-10 Alipov, A.A.,Lekontseva, N.V.,Mikhailina, A.O.,Fando, M.S.,Tishchenko, S.V.,Nikulin, A.D. Structure of a Mutant Form of Translation Regulator Hfq with the Extended Loop L4 Crystallography Reports 2021 66 791 796 6ZTA 33524585 X-ray structure of mutated arabinofuranosidase 2020-07-17 2021-02-10 Zhao, J.,Tandrup, T.,Bissaro, B.,Barbe, S.,Poulsen, J.N.,Andre, I.,Dumon, C.,Lo Leggio, L.,O'Donohue, M.J.,Faure, R. Probing the determinants of the transglycosylation/hydrolysis partition in a retaining alpha-l-arabinofuranosidase. N Biotechnol 2021 62 68 78 6XZI 32935897 Structure of zVDR LBD-calcitriol in complex with chimera 11 2020-02-04 2021-02-17 Cussol, L.,Mauran-Ambrosino, L.,Buratto, J.,Belorusova, A.Y.,Neuville, M.,Osz, J.,Fribourg, S.,Fremaux, J.,Dolain, C.,Goudreau, S.R.,Rochel, N.,Guichard, G. Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers. Angew.Chem.Int.Ed.Engl. 2021 60 2296 2303 6XZJ 32935897 Structure of zVDR LBD-Calcitriol in complex with chimera 12 2020-02-04 2021-02-17 Cussol, L.,Mauran-Ambrosino, L.,Buratto, J.,Belorusova, A.Y.,Neuville, M.,Osz, J.,Fribourg, S.,Fremaux, J.,Dolain, C.,Goudreau, S.R.,Rochel, N.,Guichard, G. Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers. Angew.Chem.Int.Ed.Engl. 2021 60 2296 2303 6YO6 34117107 Structure of iC3b1 2020-04-14 2021-02-24 Jensen, R.K.,Bajic, G.,Sen, M.,Springer, T.A.,Vorup-Jensen, T.,Andersen, G.R. Complement Receptor 3 Forms a Compact High-Affinity Complex with iC3b. J Immunol. 2021 206 3032 3042 6ZM9 33567250 PHAGE SAM LYASE IN COMPLEX WITH S-METHYL-5'-THIOADENOSINE 2020-07-02 2021-02-24 Guo, X.,Soderholm, A.,Kanchugal P, S.,Isaksen, G.V.,Warsi, O.,Eckhard, U.,Triguis, S.,Gogoll, A.,Jerlstrom-Hultqvist, J.,Aqvist, J.,Andersson, D.I.,Selmer, M. Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family. Elife 2021 10 0 0 6ZMG 33567250 PHAGE SAM LYASE IN COMPLEX WITH S-ADENOSYL-L-HOMOCYSTEINE 2020-07-02 2021-02-24 Guo, X.,Soderholm, A.,Kanchugal P, S.,Isaksen, G.V.,Warsi, O.,Eckhard, U.,Triguis, S.,Gogoll, A.,Jerlstrom-Hultqvist, J.,Aqvist, J.,Andersson, D.I.,Selmer, M. Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family. Elife 2021 10 0 0 6Z0M 33635059 Het-Ncap - De novo designed three-helix heterodimer with Cysteine at the Ncap position of the alpha-helix 2020-05-09 2021-03-17 Naudin, E.A.,McEwen, A.G.,Tan, S.K.,Poussin-Courmontagne, P.,Schmitt, J.L.,Birck, C.,DeGrado, W.F.,Torbeev, V. Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site. J.Am.Chem.Soc. 2021 143 3330 3339 7BB4 33765407 Crystal structure of perdeuterated PLL lectin in complex with L-fucose 2020-12-16 2021-03-17 Gajdos, L.,Blakeley, M.P.,Kumar, A.,Wimmerova, M.,Haertlein, M.,Forsyth, V.T.,Imberty, A.,Devos, J.M. Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions. Structure 2021 29 1003 0 6Z3D 33166133 L-FerritinMSA 2020-05-20 2021-03-31 Davidov, G.,Abelya, G.,Zalk, R.,Izbicki, B.,Shaibi, S.,Spektor, L.,Shagidov, D.,Meyron-Holtz, E.G.,Zarivach, R.,Frank, G.A. Folding of an Intrinsically Disordered Iron-Binding Peptide in Response to Sedimentation Revealed by Cryo-EM. J.Am.Chem.Soc. 2020 142 19551 19557 6TTD Crystal structure of McoA multicopper oxidase 2F4 variant from the hyperthermophile Aquifex aeolicus 2019-12-26 2021-04-07 Brissos, V.,Borges, P.T.,Nunez-Franco, R.,Lucas, M.F.,Frazao, C.,Monza, E.,Masgrau, L.,Cordeiro, T.N.,Martins, L.O. Distal Mutations Shape Substrate-Binding Sites during Evolution of a Metallo-Oxidase into a Laccase Acs Catalysis 2022 0 0 0 6T2A Mopeia Virus Exonuclease domain partially complexed with Manganese 2019-10-08 2021-04-14 Nguyen, T.H.V.,Yekwa, E.,Selisko, B.,Canard, B.,Alvarez, K.,Ferron, F. Inhibition of Arenaviridae nucleoprotein exonuclease by bisphosphonate Iucrj 2022 0 0 0 6YJZ 33318193 Crystal structure of mouse pyridoxal kinase in apo form 2020-04-05 2021-04-14 Kasaragod, V.B.,Pacios-Michelena, A.,Schaefer, N.,Zheng, F.,Bader, N.,Alzheimer, C.,Villmann, C.,Schindelin, H. Pyridoxal kinase inhibition by artemisinins down-regulates inhibitory neurotransmission. Proc.Natl.Acad.Sci.USA 2020 117 33235 33245 6YK0 33318193 Crystal structure of mouse pyridoxal kinase in complex with ATP-gamma-S 2020-04-05 2021-04-14 Kasaragod, V.B.,Pacios-Michelena, A.,Schaefer, N.,Zheng, F.,Bader, N.,Alzheimer, C.,Villmann, C.,Schindelin, H. Pyridoxal kinase inhibition by artemisinins down-regulates inhibitory neurotransmission. Proc.Natl.Acad.Sci.USA 2020 117 33235 33245 6YK1 33318193 Crystal structure of mouse pyridoxal kinase in complex with ATP-gamma-S and artesunate 2020-04-05 2021-04-14 Kasaragod, V.B.,Pacios-Michelena, A.,Schaefer, N.,Zheng, F.,Bader, N.,Alzheimer, C.,Villmann, C.,Schindelin, H. Pyridoxal kinase inhibition by artemisinins down-regulates inhibitory neurotransmission. Proc.Natl.Acad.Sci.USA 2020 117 33235 33245 6YL2 Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism 2020-04-06 2021-04-14 Pritchard, J.E.,Sula, A.,Cole, A.R.,Kendall, S.L.,Keep, N.H. Structural and DNA binding studies of the transcriptional repressor Rv2506 (BkaR) from Mycobacterium tuberculosis supports a role in L-Leucine catabolism To be published 0 0 0 0 7AX4 33783261 Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide. 2020-11-09 2021-04-14 Greenhough, L.A.,Clarke, G.,Phillipou, A.N.,Mazani, F.,Karamshi, B.,Rowe, S.,Rowland, P.,Messenger, C.,Haslam, C.P.,Bingham, R.P.,Craggs, P.D. Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System. SLAS Discov 2021 26 663 675 6YWG 33774867 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148N variant 2020-04-29 2021-04-21 Remeeva, A.,Nazarenko, V.V.,Kovalev, K.,Goncharov, I.M.,Yudenko, A.,Astashkin, R.,Gordeliy, V.,Gushchin, I. Insights into the mechanisms of light-oxygen-voltage domain color tuning from a set of high-resolution X-ray structures. Proteins 2021 0 0 0 6YWH 33774867 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148D variant 2020-04-29 2021-04-21 Remeeva, A.,Nazarenko, V.V.,Kovalev, K.,Goncharov, I.M.,Yudenko, A.,Astashkin, R.,Gordeliy, V.,Gushchin, I. Insights into the mechanisms of light-oxygen-voltage domain color tuning from a set of high-resolution X-ray structures. Proteins 2021 0 0 0 6YWI 33774867 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148E variant 2020-04-29 2021-04-21 Remeeva, A.,Nazarenko, V.V.,Kovalev, K.,Goncharov, I.M.,Yudenko, A.,Astashkin, R.,Gordeliy, V.,Gushchin, I. Insights into the mechanisms of light-oxygen-voltage domain color tuning from a set of high-resolution X-ray structures. Proteins 2021 0 0 0 6YXC 33774867 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148R variant 2020-04-30 2021-04-21 Remeeva, A.,Nazarenko, V.V.,Kovalev, K.,Goncharov, I.M.,Yudenko, A.,Astashkin, R.,Gordeliy, V.,Gushchin, I. Insights into the mechanisms of light-oxygen-voltage domain color tuning from a set of high-resolution X-ray structures. Proteins 2021 0 0 0 7AOU 33843131 The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone 2020-10-15 2021-04-21 Voll, A.M.,Meyners, C.,Taubert, M.C.,Bajaj, T.,Heymann, T.,Merz, S.,Charalampidou, A.,Kolos, J.,Purder, P.L.,Geiger, T.M.,Wessig, P.,Gassen, N.C.,Bracher, A.,Hausch, F. Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew.Chem.Int.Ed.Engl. 2021 60 13257 13263 7AYG 34484855 oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP 2020-11-12 2021-04-28 Nattermann, M.,Burgener, S.,Pfister, P.,Chou, A.,Schulz, L.,Lee, S.H.,Paczia, N.,Zarzycki, J.,Gonzalez, R.,Erb, T.J. Engineering a Highly Efficient Carboligase for Synthetic One-Carbon Metabolism. Acs Catalysis 2021 11 5396 5404 7O0T 33925162 Crystal structure of Chloroflexus aggregans ene-reductase CaOYE holoenzyme 2021-03-26 2021-05-05 Robescu, M.S.,Niero, M.,Loprete, G.,Cendron, L.,Bergantino, E. A New Thermophilic Ene-Reductase from the Filamentous Anoxygenic Phototrophic Bacterium Chloroflexus aggregans . Microorganisms 2021 9 0 0 6TAV Crystal structure of endopeptidase-induced alpha2-macroglobulin 2019-10-30 2021-05-12 Luque, D.,Goulas, T.,Mata, C.P.,Mendes, S.R.,Gomis-Ruth, F.X.,Caston, J.R. Cryo-EM structures shows the mechanistic basis of pan-peptidase inhibition by human alpha2-macroglobulin Proc.Natl.Acad.Sci.USA 2022 0 0 0 6Y2Q 34139012 Escherichia coli RnlA endoribonuclease 2020-02-17 2021-05-12 Garcia-Rodriguez, G.,Charlier, D.,Wilmaerts, D.,Michiels, J.,Loris, R. Alternative dimerization is required for activity and inhibition of the HEPN ribonuclease RnlA. Nucleic Acids Res. 2021 49 7164 7178 7NXJ 33945934 Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 2021-03-18 2021-05-12 Jiang, B.,Jiang, J.,Kaltheuner, I.H.,Iniguez, A.B.,Anand, K.,Ferguson, F.M.,Ficarro, S.B.,Seong, B.K.A.,Greifenberg, A.K.,Dust, S.,Kwiatkowski, N.P.,Marto, J.A.,Stegmaier, K.,Zhang, T.,Geyer, M.,Gray, N.S. Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem. 2021 221 113481 113481 6ZLP 33950676 Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole 2020-06-30 2021-05-19 Fata, F.,Silvestri, I.,Ardini, M.,Ippoliti, R.,Di Leandro, L.,Demitri, N.,Polentarutti, M.,Di Matteo, A.,Lyu, H.,Thatcher, G.R.J.,Petukhov, P.A.,Williams, D.L.,Angelucci, F. Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis. 2021 7 1932 1944 7O25 34048236 Complex-B bound [FeFe]-hydrogenase maturase HydE from T. maritima (reaction triggered in the crystal) 2021-03-30 2021-05-26 Rohac, R.,Martin, L.,Liu, L.,Basu, D.,Tao, L.,Britt, R.D.,Rauchfuss, T.B.,Nicolet, Y. Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B. J.Am.Chem.Soc. 2021 143 8499 8508 6Z3F 35665969 VEGF-A 13:107 crystallized with 2C bicyclic peptide 2020-05-20 2021-06-02 Gaucher, J.F.,Reille-Seroussi, M.,Broussy, S. Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry 2022 0 0 0 7NSF 34029589 Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with triphosphate and magnesium 2021-03-05 2021-06-02 Vogt, M.S.,Ngouoko Nguepbeu, R.R.,Mohr, M.K.F.,Albers, S.V.,Essen, L.O.,Banerjee, A. The archaeal triphosphate tunnel metalloenzyme SaTTM defines structural determinants for the diverse activities in the CYTH protein family. J.Biol.Chem. 2021 297 100820 100820 7OA2 34029589 Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with pyrophosphate 2021-04-19 2021-06-02 Vogt, M.S.,Ngouoko Nguepbeu, R.R.,Mohr, M.K.F.,Albers, S.V.,Essen, L.O.,Banerjee, A. The archaeal triphosphate tunnel metalloenzyme SaTTM defines structural determinants for the diverse activities in the CYTH protein family. J.Biol.Chem. 2021 297 100820 100820 6TKF 35857577 ChiLob 7/4 H2 HC-C225S KappaLC-C214S F(ab')2 2019-11-28 2021-06-09 Orr, C.M.,Fisher, H.,Yu, X.,Chan, C.H.,Gao, Y.,Duriez, P.J.,Booth, S.G.,Elliott, I.,Inzhelevskaya, T.,Mockridge, I.,Penfold, C.A.,Wagner, A.,Glennie, M.J.,White, A.L.,Essex, J.W.,Pearson, A.R.,Cragg, M.S.,Tews, I. Hinge disulfides in human IgG2 CD40 antibodies modulate receptor signaling by regulation of conformation and flexibility. Sci Immunol 2022 7 0 0 7AV6 34040747 FAST in a domain-swapped dimer form 2020-11-04 2021-06-09 Mineev, K.S.,Goncharuk, S.A.,Goncharuk, M.V.,Povarova, N.V.,Sokolov, A.I.,Baleeva, N.S.,Smirnov, A.Y.,Myasnyanko, I.N.,Ruchkin, D.A.,Bukhdruker, S.,Remeeva, A.,Mishin, A.,Borshchevskiy, V.,Gordeliy, V.,Arseniev, A.S.,Gorbachev, D.A.,Gavrikov, A.S.,Mishin, A.S.,Baranov, M.S. NanoFAST: structure-based design of a small fluorogen-activating protein with only 98 amino acids. Chem Sci 2021 12 6719 6725 7AV6 34040747 FAST in a domain-swapped dimer form 2020-11-04 2021-06-09 Mineev, K.S.,Goncharuk, S.A.,Goncharuk, M.V.,Povarova, N.V.,Sokolov, A.I.,Baleeva, N.S.,Smirnov, A.Y.,Myasnyanko, I.N.,Ruchkin, D.A.,Bukhdruker, S.,Remeeva, A.,Mishin, A.,Borshchevskiy, V.,Gordeliy, V.,Arseniev, A.S.,Gorbachev, D.A.,Gavrikov, A.S.,Mishin, A.S.,Baranov, M.S. NanoFAST: structure-based design of a small fluorogen-activating protein with only 98 amino acids. Chem Sci 2021 12 6719 6725 7JSR 34083757 Crystal structure of the large glutamate dehydrogenase composed of 180 kDa subunits from Mycobacterium smegmatis 2020-08-15 2021-06-09 Lazaro, M.,Melero, R.,Huet, C.,Lopez-Alonso, J.P.,Delgado, S.,Dodu, A.,Bruch, E.M.,Abriata, L.A.,Alzari, P.M.,Valle, M.,Lisa, M.N. 3D architecture and structural flexibility revealed in the subfamily of large glutamate dehydrogenases by a mycobacterial enzyme. Commun Biol 2021 4 684 684 6ZBR 35665969 VEGF-A 13:107 crystallized with 4C bicyclic peptide 2020-06-09 2021-06-23 Gaucher, J.F.,Reille-Seroussi, M.,Broussy, S. Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry 2022 0 0 0 6ZCD 35665969 VEGF-A 13:107 crystallized with 1C bicyclic peptide 2020-06-10 2021-06-23 Gaucher, J.F.,Reille-Seroussi, M.,Broussy, S. Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry 2022 0 0 0 7O3I 34077620 Cystal structure of Zymogen Granule Protein 16 (ZG16) 2021-04-01 2021-06-23 Javitt, G.,Kinzel, A.,Reznik, N.,Fass, D. Conformational switches and redox properties of the colon cancer-associated human lectin ZG16. Febs J. 2021 288 6465 6475 7O4P 34077620 Cystal structure of Zymogen Granule Protein 16 (ZG16) 2021-04-07 2021-06-23 Javitt, G.,Kinzel, A.,Reznik, N.,Fass, D. Conformational switches and redox properties of the colon cancer-associated human lectin ZG16. Febs J. 2021 288 6465 6475 7O88 34077620 Cystal structure of Zymogen Granule Protein 16 (ZG16) 2021-04-14 2021-06-23 Javitt, G.,Kinzel, A.,Reznik, N.,Fass, D. Conformational switches and redox properties of the colon cancer-associated human lectin ZG16. Febs J. 2021 288 6465 6475 6Z90 34529927 Crystal structure of MINDY1 mutant-P138A 2020-06-03 2021-06-30 Abdul Rehman, S.A.,Armstrong, L.A.,Lange, S.M.,Kristariyanto, Y.A.,Grawert, T.W.,Knebel, A.,Svergun, D.I.,Kulathu, Y. Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2. Mol.Cell 2021 81 4176 0 6ZFL 35665969 High resolution structure of VEGF-A 12:107 crystallized in tetragonal form 2020-06-17 2021-06-30 Gaucher, J.F.,Reille-Seroussi, M.,Broussy, S. Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry 2022 0 0 0 7A4R 34143631 Structure of DYRK1A in complex with compound 1 2020-08-20 2021-06-30 Lee Walmsley, D.,Murray, J.B.,Dokurno, P.,Massey, A.J.,Benwell, K.,Fiumana, A.,Foloppe, N.,Ray, S.,Smith, J.,Surgenor, A.E.,Edmonds, T.,Demarles, D.,Burbridge, M.,Cruzalegui, F.,Kotschy, A.,Hubbard, R.E. Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem. 2021 64 8971 8991 7A4Z 34143631 Structure of DYRK1A in complex with compound 4 2020-08-20 2021-06-30 Lee Walmsley, D.,Murray, J.B.,Dokurno, P.,Massey, A.J.,Benwell, K.,Fiumana, A.,Foloppe, N.,Ray, S.,Smith, J.,Surgenor, A.E.,Edmonds, T.,Demarles, D.,Burbridge, M.,Cruzalegui, F.,Kotschy, A.,Hubbard, R.E. Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem. 2021 64 8971 8991 6ZIB CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH ACETOACETYL-COA AND NADH 2020-06-25 2021-07-07 Wierenga, R.K.,Sridhar, S.,Kiema, T.R. CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH ACETOACETYL-COA AND NADH To Be Published 0 0 0 0 6ZIC CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3S-HYDROXYBUTANOYL-COA AND NADH 2020-06-25 2021-07-07 Wierenga, R.K.,Sridhar, S.,Kiema, T.R. CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3S-HYDROXYBUTANOYL-COA AND NADH To Be Published 0 0 0 0 7BJK 34276730 Crystal structure of the chloroplastic Fe superoxide dismutase PAP9 from Arabidopsis thaliana. 2021-01-14 2021-07-07 Favier, A.,Gans, P.,Boeri Erba, E.,Signor, L.,Muthukumar, S.S.,Pfannschmidt, T.,Blanvillain, R.,Cobessi, D. The Plastid-Encoded RNA Polymerase-Associated Protein PAP9 Is a Superoxide Dismutase With Unusual Structural Features. Front Plant Sci 2021 12 668897 668897 7NN3 34180241 A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Caldicellulosiruptor kristjansonii 2021-02-24 2021-07-07 Krska, D.,Mazurkewich, S.,Brown, H.A.,Theibich, Y.,Poulsen, J.N.,Morris, A.L.,Koropatkin, N.M.,Lo Leggio, L.,Larsbrink, J. Structural and Functional Analysis of a Multimodular Hyperthermostable Xylanase-Glucuronoyl Esterase from Caldicellulosiruptor kristjansonii . Biochemistry 2021 60 2206 2220 7NN3 34180241 A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Caldicellulosiruptor kristjansonii 2021-02-24 2021-07-07 Krska, D.,Mazurkewich, S.,Brown, H.A.,Theibich, Y.,Poulsen, J.N.,Morris, A.L.,Koropatkin, N.M.,Lo Leggio, L.,Larsbrink, J. Structural and Functional Analysis of a Multimodular Hyperthermostable Xylanase-Glucuronoyl Esterase from Caldicellulosiruptor kristjansonii . Biochemistry 2021 60 2206 2220 7OCM 35905995 K1K1H6, a potent recombinant minimal hepatocyte growth factor/scatter factor mimic 2021-04-27 2021-07-07 de Nola, G.,Leclercq, B.,Mougel, A.,Taront, S.,Simonneau, C.,Forneris, F.,Adriaenssens, E.,Drobecq, H.,Iamele, L.,Dubuquoy, L.,Melnyk, O.,Gherardi, E.,de Jonge, H.,Vicogne, J. Dimerization of kringle 1 domain from hepatocyte growth factor/scatter factor provides a potent MET receptor agonist. Life Sci Alliance 2022 5 0 0 6STO 34192315 Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N-Acetyl lactosamine 2019-09-11 2021-07-14 Perduca, M.,Bovi, M.,Destefanis, L.,Nadali, D.,Fin, L.,Parolini, F.,Sorio, D.,Carrizo, M.E.,Monaco, H.L. Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL). Glycobiology 2021 0 0 0 6STP 34192315 Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with sialic acid 2019-09-11 2021-07-14 Perduca, M.,Bovi, M.,Destefanis, L.,Nadali, D.,Fin, L.,Parolini, F.,Sorio, D.,Carrizo, M.E.,Monaco, H.L. Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL). Glycobiology 2021 0 0 0 6STQ 34192315 Three dimensional structure of the giant reed (Arundodonax) lectin (ADL) complex with N,N'-Diacetylchitobiose; 30 seconds soaking 2019-09-11 2021-07-14 Perduca, M.,Bovi, M.,Destefanis, L.,Nadali, D.,Fin, L.,Parolini, F.,Sorio, D.,Carrizo, M.E.,Monaco, H.L. Three-dimensional structure and properties of the giant reed (Arundo donax) lectin (ADL). 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Structural and Biochemical Characterization of a Dye-Decolorizing Peroxidase from Dictyostelium discoideum . Int J Mol Sci 2021 22 0 0 7OI4 34080862 mPI3Kd in complex with compound 12 2021-05-11 2021-07-14 Perry, M.W.D.,Bjorhall, K.,Bold, P.,Brulls, M.,Borjesson, U.,Carlsson, J.,Chang, H.A.,Chen, Y.,Eriksson, A.,Fihn, B.M.,Fransson, R.,Fredlund, L.,Ge, H.,Huang, H.,Karabelas, K.,Lamm Bergstrom, E.,Lever, S.,Lindmark, H.,Mogemark, M.,Nikitidis, A.,Palmgren, A.P.,Pemberton, N.,Petersen, J.,Rodrigo Blomqvist, M.,Smith, R.W.,Thomas, M.J.,Ullah, V.,Tyrchan, C.,Wennberg, T.,Westin Eriksson, A.,Yang, W.,Zhao, S.,Oster, L. Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma. 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Chem Sci 2022 13 2440 2449 7V2B 34774564 Crystal Structure of VpsR display novel dimeric architecture and c-di-GMP binding: mechanistic implications in oligomerization, ATPase activity and DNA binding. 2021-08-08 2022-04-06 Chakrabortty, T.,Roy Chowdhury, S.,Ghosh, B.,Sen, U. Crystal Structure of VpsR Revealed Novel Dimeric Architecture and c-di-GMP Binding Site: Mechanistic Implications in Oligomerization, ATPase Activity and DNA Binding. J.Mol.Biol. 2022 434 167354 167354 7V2V 34774564 Crystal Structure of VpsR display novel dimeric architecture and c-di-GMP binding: mechanistic implications in oligomerization, ATPase activity and DNA binding. 2021-08-10 2022-04-06 Chakrabortty, T.,Roy Chowdhury, S.,Ghosh, B.,Sen, U. Crystal Structure of VpsR Revealed Novel Dimeric Architecture and c-di-GMP Binding Site: Mechanistic Implications in Oligomerization, ATPase Activity and DNA Binding. 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Nat Commun 2022 13 3718 3718 7AVN Structure of marine actinobacteria clade rhodopsin (MacR) in orange form in P1 space group 2020-11-05 2022-06-01 Shevchenko, V.,Gushchin, I.,Polovinkin, V.,Kovalev, K. Alternating Access Mechanism in a Minimalistic Light-Driven Proton Pump To Be Published 0 0 0 0 7AVO Structure of marine actinobacteria clade rhodopsin (MacR) in orange form in P1211 space group 2020-11-05 2022-06-01 Shevchenko, V.,Gushchin, I.,Polovinkin, V.,Kovalev, K. Alternating Access Mechanism in a Minimalistic Light-Driven Proton Pump To Be Published 0 0 0 0 7AVP Structure of marine actinobacteria clade rhodopsin (MacR) in violet form 2020-11-05 2022-06-01 Shevchenko, V.,Gushchin, I.,Polovinkin, V.,Kovalev, K. Alternating Access Mechanism in a Minimalistic Light-Driven Proton Pump To Be Published 0 0 0 0 7OL6 Crystal structure of Lysozyme in complex with Imidazole 2021-05-19 2022-06-01 Camara-Artigas, A.,Salinas-Garcia, M.C.,Plaza-Garrido, M. 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Mbio 2022 13 0 0 7P4L 35794124 Crystal structure of the trimeric ectodomain of archaeal Fusexin1 (Fsx1) 2021-07-12 2022-07-13 Moi, D.,Nishio, S.,Li, X.,Valansi, C.,Langleib, M.,Brukman, N.G.,Flyak, K.,Dessimoz, C.,de Sanctis, D.,Tunyasuvunakool, K.,Jumper, J.,Grana, M.,Romero, H.,Aguilar, P.S.,Jovine, L.,Podbilewicz, B. Discovery of archaeal fusexins homologous to eukaryotic HAP2/GCS1 gamete fusion proteins. Nat Commun 2022 13 3880 3880 7ZS6 35640488 Crystal structure of Apis mellifera RidA 2022-05-06 2022-07-13 Visentin, C.,Rizzi, G.,Degani, G.,Digiovanni, S.,Robecchi, G.,Barbiroli, A.,Popolo, L.,Vanoni, M.A.,Ricagno, S. Apis mellifera RidA, a novel member of the canonical YigF/YER057c/UK114 imine deiminase superfamily of enzymes pre-empting metabolic damage. 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Evidence of SARS-CoV-2 Direct Evolution in R. affinis Bats Driven by Affinity and Dynamics Optimization of the Spike Protein To Be Published 0 0 0 0 7P8J Receptor-binding domain (RBD) of the spike protein of the bat coronavirus RaTG13 virus in complex with the extracellular domain of human angiotensin-converting enzyme 2 (ACE2) - Crystal form 2 2021-07-22 2022-08-03 Castelli, M.,Scietti, L.,Faravelli, S.,Clementi, N.,Forneris, F.,Mancini, N. Constrained Evolution of SARS-CoV-2 Spike in Rhinolophus affinis Bats To Be Published 0 0 0 0 7PTH 35503214 C54S mutant of choline-sulfatase from E. meliloti CECT4857 bound to choline 2021-09-27 2022-08-03 Gavira, J.A.,Camara-Artigas, A.,Neira, J.L.,Torres de Pinedo, J.M.,Sanchez, P.,Ortega, E.,Martinez-Rodriguez, S. Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding. Acta Crystallogr D Struct Biol 2022 78 669 682 8AHR 36903355 Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiense in holo form with PLP 2022-07-22 2022-08-03 Shilova, S.A.,Khrenova, M.G.,Matyuta, I.O.,Nikolaeva, A.Y.,Rakitina, T.V.,Klyachko, N.L.,Minyaev, M.E.,Boyko, K.M.,Popov, V.O.,Bezsudnova, E.Y. To the Understanding of Catalysis by D-Amino Acid Transaminases: A Case Study of the Enzyme from Aminobacterium colombiense. Molecules 2023 28 0 0 7PCV 37454201 Crystal structure of RBM5 RRM1-zinc finger 2021-08-04 2022-08-17 Soni, K.,Jagtap, P.K.A.,Martinez-Lumbreras, S.,Bonnal, S.,Geerlof, A.,Stehle, R.,Simon, B.,Valcarcel, J.,Sattler, M. Structural basis for specific RNA recognition by the alternative splicing factor RBM5. Nat Commun 2023 14 4233 4233 7PG7 36874276 10-decarboxylase TamK from Streptomyces tsukubaensis 2021-08-13 2022-08-24 Dinis, P.,Tirkkonen, H.,Wandi, B.N.,Siitonen, V.,Niemi, J.,Grocholski, T.,Metsa-Ketela, M. Evolution-inspired engineering of anthracycline methyltransferases. Pnas Nexus 2023 2 0 0 7NU6 36038645 Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with ATP in Conformation 1 2021-03-11 2022-08-31 Pang, L.,Zanki, V.,Strelkov, S.V.,Van Aerschot, A.,Gruic-Sovulj, I.,Weeks, S.D. Partitioning of the initial catalytic steps of leucyl-tRNA synthetase is driven by an active site peptide-plane flip. Commun Biol 2022 5 883 883 7Q68 36102610 Crystal structure of Chaetomium thermophilum wild-type Ahp1 2021-11-05 2022-08-31 Ravichandran, K.E.,Kaduhr, L.,Skupien-Rabian, B.,Shvetsova, E.,Sokolowski, M.,Krutyholowa, R.C.,Kwasna, D.,Brachmann, C.,Lin, S.,Guzman Perez, S.,Wilk, P.,Kosters, M.,Grudnik, P.,Jankowska, U.,Leidel, S.A.,Schaffrath, R.,Glatt, S. E2/E3-independent ubiquitin-like protein conjugation by Urm1 is directly coupled to cysteine persulfidation. Embo J. 2022 41 0 0 7Q83 35979953 Crystal structure of S. cerevisiae Sso2 in complex with the pleckstrin homology domain of Sec3 2021-11-09 2022-08-31 Peer, M.,Yuan, H.,Zhang, Y.,Korbula, K.,Novick, P.,Dong, G. Double NPY motifs at the N-terminus of the yeast t-SNARE Sso2 synergistically bind Sec3 to promote membrane fusion. Elife 2022 11 0 0 7OJ1 35953658 Bacillus subtilis IMPDH in complex with Ap4A 2021-05-13 2022-09-14 Giammarinaro, P.I.,Young, M.K.M.,Steinchen, W.,Mais, C.N.,Hochberg, G.,Yang, J.,Stevenson, D.M.,Amador-Noguez, D.,Paulus, A.,Wang, J.D.,Bange, G. Diadenosine tetraphosphate regulates biosynthesis of GTP in Bacillus subtilis. Nat Microbiol 2022 7 1442 1452 8E1A 36139361 Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors 2022-08-10 2022-09-14 Radaeva, M.,Li, H.,LeBlanc, E.,Dalal, K.,Ban, F.,Ciesielski, F.,Chow, B.,Morin, H.,Awrey, S.,Singh, K.,Rennie, P.S.,Lallous, N.,Cherkasov, A. Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells 2022 11 0 0 7WIM 36058470 Crystal structure of Arabidopsis thaliana FKBP43 N-terminal domain 2022-01-03 2022-09-21 Singh, A.K.,Saharan, K.,Baral, S.,Vasudevan, D. The plant nucleoplasmin AtFKBP43 needs its extended arms for histone interaction. Biochim Biophys Acta Gene Regu 2022 1865 194872 194872 7ZZS 36262388 HDAC2 complexed with an inhibitory ligand 2022-05-26 2022-09-21 Tamanini, E.,Miyamura, S.,Buck, I.M.,Cons, B.D.,Dawson, L.,East, C.,Futamura, T.,Goto, S.,Griffiths-Jones, C.,Hashimoto, T.,Heightman, T.D.,Ishikawa, S.,Ito, H.,Kaneko, Y.,Kawato, T.,Kondo, K.,Kurihara, N.,McCarthy, J.M.,Mori, Y.,Nagase, T.,Nakaishi, Y.,Reeks, J.,Sato, A.,Schopf, P.,Tai, K.,Tamai, T.,Tisi, D.,Woolford, A.J. Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett. 2022 13 1591 1597 7ZZT 36262388 Ligand binding to HDAC2 2022-05-26 2022-09-21 Tamanini, E.,Miyamura, S.,Buck, I.M.,Cons, B.D.,Dawson, L.,East, C.,Futamura, T.,Goto, S.,Griffiths-Jones, C.,Hashimoto, T.,Heightman, T.D.,Ishikawa, S.,Ito, H.,Kaneko, Y.,Kawato, T.,Kondo, K.,Kurihara, N.,McCarthy, J.M.,Mori, Y.,Nagase, T.,Nakaishi, Y.,Reeks, J.,Sato, A.,Schopf, P.,Tai, K.,Tamai, T.,Tisi, D.,Woolford, A.J. Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett. 2022 13 1591 1597 7PSX Structure of HOXB13 bound to hydroxymethylated DNA 2021-09-24 2022-10-05 Morgunova, E.,Popov, A.,Yin, Y.,Taipale, J. Structure of HOXB13 bound to hydroxymethylated DNA To Be Published 0 0 0 0 7YRT Crystal structure of PAS like domain of FlrB, the histidine kinase involved in flagellar synthesis of Vibrio cholerae 2022-08-10 2022-10-05 Dasgupta, J.,Mukherjee, P. Crystal structure of PAS like domain of FlrB, the histidine kinase involved in flagellar synthesis of Vibrio cholerae To Be Published 0 0 0 0 7ZGI 36189745 chloroplast trigger factor (TIG1) 2022-04-03 2022-10-12 Carius, Y.,Ries, F.,Gries, K.,Trentmann, O.,Lancaster, C.R.D.,Willmund, F. Structural features of chloroplast trigger factor determined at 2.6 angstrom resolution. Acta Crystallogr D Struct Biol 2022 78 1259 1272 8A9S 36379962 Crystal structure of Ca2+-discharged obelin in complex with coelenteramine-v 2022-06-29 2022-10-19 Natashin, P.V.,Eremeeva, E.V.,Shevtsov, M.B.,Kovaleva, M.I.,Bukhdruker, S.S.,Dmitrieva, D.A.,Gulnov, D.V.,Nemtseva, E.V.,Gordeliy, V.I.,Mishin, A.V.,Borshchevskiy, V.I.,Vysotski, E.S. Crystal structure of semi-synthetic obelin-v after calcium induced bioluminescence implies coelenteramine as the main reaction product. Sci Rep 2022 12 19613 19613 7OFC 36263945 Keap1 kelch domain bound to a small molecule fragment 2021-05-04 2022-11-02 Narayanan, D.,Tran, K.T.,Pallesen, J.S.,Solbak, S.M.O.,Qin, Y.,Mukminova, E.,Luchini, M.,Vasilyeva, K.O.,Gonzalez Chichon, D.,Goutsiou, G.,Poulsen, C.,Haapanen, N.,Popowicz, G.M.,Sattler, M.,Olagnier, D.,Gajhede, M.,Bach, A. Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem. 2022 65 14481 14526 7PZO 29283021 mite allergen Der p 3 from Dermatophagoides pteronyssinus 2021-10-13 2022-11-02 Timofeev, V.I.,Altukhov, D.A.,Talyzina, A.A.,Agapova, Y.K.,Vlaskina, A.V.,Korzhenevskiy, D.A.,Kleymenov, S.Y.,Bocharov, E.V.,Rakitina, T.V. Structural plasticity and thermal stability of the histone-like protein from Spiroplasma melliferum are due to phenylalanine insertions into the conservative scaffold. J.Biomol.Struct.Dyn. 2018 36 4392 4404 8A3Q 36251573 Human Plasma Kallekrein in complex with 14W 2022-06-08 2022-11-02 Davie, R.L.,Edwards, H.J.,Evans, D.M.,Hodgson, S.T.,Stocks, M.J.,Smith, A.J.,Rushbrooke, L.J.,Pethen, S.J.,Roe, M.B.,Clark, D.E.,McEwan, P.A.,Hampton, S.L. Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema. J.Med.Chem. 2022 65 13629 13644 7PX0 Drosophila melanogaster Aldehyde Oxidase 1 2021-10-07 2022-11-16 Vilela-Alves, G.,Mota, C.,Romao, M.J. Drosophila melanogaster's Aldehyde Oxidase 1: The First Invertebrate AOX structure To Be Published 0 0 0 0 7Q3O Structure of CDX1 bound to hydroxymethylated DNA 2021-10-28 2022-11-16 Morgunova, E.,Yin, Y.,Popov, A.,Taipale, J. Structure of CDX1 bound to hydroxymethylated DNA To Be Published 0 0 0 0 7Q4N transcription factor CDX2 bound to hydroxymethylated DNA 2021-11-01 2022-11-16 Morgunova, E.,Yin, Y.,Popov, A.,Taipale, J. transcription factor CDX2 bound to hydroxymethylated DNA To Be Published 0 0 0 0 7QI0 36320846 Crystal structure of KLK6 in complex with compound DKFZ918 2021-12-14 2022-11-23 Baumann, A.,Isak, D.,Lohbeck, J.,Jagtap, P.K.A.,Hennig, J.,Miller, A.K. Scalable synthesis and structural characterization of reversible KLK6 inhibitors. Rsc Adv 2022 12 26989 26993 7QZ5 35868012 Transcriptional regulator LmrR with Trp-67 and Trp-96 replaced by the unnatural amino acid 5-fluoroTrp 2022-01-30 2022-11-23 Shao, J.,Kuiper, B.P.,Thunnissen, A.W.H.,Cool, R.H.,Zhou, L.,Huang, C.,Dijkstra, B.W.,Broos, J. The Role of Tryptophan in pi Interactions in Proteins: An Experimental Approach. J.Am.Chem.Soc. 2022 144 13815 13822 7QZ7 35868012 Transcriptional regulator LmrR with bound daunomycin and with Trp-67 and Trp-96 replaced by 5,6,7-trifluoroTrp 2022-01-30 2022-11-23 Shao, J.,Kuiper, B.P.,Thunnissen, A.W.H.,Cool, R.H.,Zhou, L.,Huang, C.,Dijkstra, B.W.,Broos, J. The Role of Tryptophan in pi Interactions in Proteins: An Experimental Approach. J.Am.Chem.Soc. 2022 144 13815 13822 7QZ9 35868012 Transcriptional regulator LmrR with Trp-67 and Trp-96 replaced by the unnatural amino acid 5,6-difluoroTrp 2022-01-30 2022-11-23 Shao, J.,Kuiper, B.P.,Thunnissen, A.W.H.,Cool, R.H.,Zhou, L.,Huang, C.,Dijkstra, B.W.,Broos, J. The Role of Tryptophan in pi Interactions in Proteins: An Experimental Approach. J.Am.Chem.Soc. 2022 144 13815 13822 7QBQ 37250172 Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide 2021-11-19 2022-11-30 Knez, D.,Diez-Iriepa, D.,Chioua, M.,Gottinger, A.,Denic, M.,Chantegreil, F.,Nachon, F.,Brazzolotto, X.,Skrzypczak-Wiercioch, A.,Meden, A.,Pislar, A.,Kos, J.,Zakelj, S.,Stojan, J.,Salat, K.,Serrano, J.,Fernandez, A.P.,Sanchez-Garcia, A.,Martinez-Murillo, R.,Binda, C.,Lopez-Munoz, F.,Gobec, S.,Marco-Contelles, J. 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B 2023 13 2152 2175 8BEG 37860966 Structure of Ig-like domains from PrgB 2022-10-21 2022-11-30 Sun, W.S.,Lassinantti, L.,Jarva, M.,Schmitt, A.,Ter Beek, J.,Berntsson, R.P. Structural foundation for the role of enterococcal PrgB in conjugation, biofilm formation, and virulence. Elife 2023 12 0 0 7ZHR 36688322 Complex structure of drosophila Unr CSD789 and pAbp RRM3 2022-04-07 2022-12-07 Hollmann, N.M.,Jagtap, P.K.A.,Linse, J.B.,Ullmann, P.,Payr, M.,Murciano, B.,Simon, B.,Hub, J.S.,Hennig, J. Upstream of N-Ras C-terminal cold shock domains mediate poly(A) specificity in a novel RNA recognition mode and bind poly(A) binding protein. Nucleic Acids Res. 2023 51 1895 1913 8HFN 36499418 Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7b 2022-11-11 2022-12-07 Pang, L.,Lenders, S.,Osipov, E.M.,Weeks, S.D.,Rozenski, J.,Piller, T.,Cappoen, D.,Strelkov, S.V.,Van Aerschot, A. Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides. Int J Mol Sci 2022 23 0 0 8HFO 36499418 Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7d 2022-11-11 2022-12-07 Pang, L.,Lenders, S.,Osipov, E.M.,Weeks, S.D.,Rozenski, J.,Piller, T.,Cappoen, D.,Strelkov, S.V.,Van Aerschot, A. Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides. Int J Mol Sci 2022 23 0 0 7QEH LTA-binding domain of SlpA, the S-layer protein from Lactobacillus amylovorus 2021-12-03 2022-12-14 Eder, M.,Gubensaek, N.,Sagmeister, T.,Grininger, C.,Vejzovic, D.,Damisch, E.,Dordic, A.,Codee, J.,Pavkov-Keller, T. The binding of the lactobacilli S-layer protein to the bacterial cell through interaction with LTA to be published 0 0 0 0 8A76 36450011 Metallo-beta-lactamase NDM-1 in complex with 1,2,4-Triazole-3-thione compound 26 2022-06-20 2022-12-14 Legru, A.,Verdirosa, F.,Vo-Hoang, Y.,Tassone, G.,Vascon, F.,Thomas, C.A.,Sannio, F.,Corsica, G.,Benvenuti, M.,Feller, G.,Coulon, R.,Marcoccia, F.,Devente, S.R.,Bouajila, E.,Piveteau, C.,Leroux, F.,Deprez-Poulain, R.,Deprez, B.,Licznar-Fajardo, P.,Crowder, M.W.,Cendron, L.,Pozzi, C.,Mangani, S.,Docquier, J.D.,Hernandez, J.F.,Gavara, L. Optimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates. J.Med.Chem. 2022 65 16392 16419 7OVV Crystal structure of the Arabidopsis thaliana thialysine acetyltransferase AtNATA2 2021-06-15 2022-12-21 Layer, D.,Stier, G.,Kopp, J.,Sinning, I. Structural insights into the Arabidopsis thaliana thialysine acetyltransferase AtNATA2 To Be Published 0 0 0 0 7PO7 Phosphoglycolate phosphatase from Mus musculus 2021-09-08 2022-12-21 Schloetzer, J.,Jeanclos, E.,Schindelin, H.,Gohla, A.,Fratz, S. Discovery of a small-molecule inhibitor of the metabolic damage control enzyme phosphoglycolate phosphatase To Be Published 0 0 0 0 7R4S 36480084 Crystal structure of PpSB1-LOV-I48T mutant (dark state) 2022-02-09 2022-12-21 Hemmer, S.,Schulte, M.,Knieps-Grunhagen, E.,Granzin, J.,Willbold, D.,Jaeger, K.E.,Batra-Safferling, R.,Panwalkar, V.,Krauss, U. Residue alterations within a conserved hydrophobic pocket influence light, oxygen, voltage photoreceptor dark recovery. Photochem Photobiol Sci 2023 22 713 727 8B2M 36755705 Matrix-metallopeptidase inhibitor Potempin A (PotA) from Tannerella forsythia 2022-09-14 2022-12-21 Ksiazek, M.,Goulas, T.,Mizgalska, D.,Rodriguez-Banqueri, A.,Eckhard, U.,Veillard, F.,Waligorska, I.,Benedyk-Machaczka, M.,Sochaj-Gregorczyk, A.M.,Madej, M.,Thogersen, I.B.,Enghild, J.J.,Cuppari, A.,Arolas, J.L.,de Diego, I.,Lopez-Pelegrin, M.,Garcia-Ferrer, I.,Guevara, T.,Dive, V.,Zani, M.L.,Moreau, T.,Potempa, J.,Gomis-Ruth, F.X. A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia. Chem Sci 2023 14 869 888 7OX2 Fab 6E2: hIL-9 complex 2021-06-22 2022-12-28 De Vos, T.,Godar, M.,Bick, F.,Papageorgiou, A.C.,Evangelidis, T.,Markovic, I.,Mortier, E.,Dumoutier, L.,Tripsianes, K.,Blanchetot, C.,Savvides, S.N. Structural basis for the mechanism and antagonism of receptor signaling mediated by Interleukin-9 (IL-9) Biorxiv 2022 0 0 0 7QLD Crystal structure of S-layer protein SlpA from Lactobacillus acidophilus, domain I, Co-crystallization with HgCl2, Mutation Ser146Cys, (aa 32-198) 2021-12-20 2022-12-28 Sagmeister, T.,Eder, M.,Grininger, C.,Vejzovic, D.,Buhlheller, C.,Dordic, A.,Damisch, E.,Millan, C.,Medina, A.,Uson, I.,Baek, M.,Read, R.,Baker, D.,Pavkov-Keller, T. The self-assembly of the S-layer protein from Lactobacilli acidophilus To Be Published 0 0 0 0 7QLE Crystal structure of S-layer protein SlpA from Lactobacillus acidophilus, domain I (aa 32-198) 2021-12-20 2022-12-28 Sagmeister, T.,Eder, M.,Grininger, C.,Vejzovic, D.,Buhlheller, C.,Dordic, A.,Damisch, E.,Millan, C.,Medina, A.,Uson, I.,Baek, M.,Read, R.,Baker, D.,Pavkov-Keller, T. The self-assembly of the S-layer protein from Lactobacilli acidophilus To Be Published 0 0 0 0 8AW7 36479958 Structure of coproporphyrin III-LmCpfC R45L 2022-08-29 2022-12-28 Dali, A.,Gabler, T.,Sebastiani, F.,Destinger, A.,Furtmuller, P.G.,Pfanzagl, V.,Becucci, M.,Smulevich, G.,Hofbauer, S. Active site architecture of coproporphyrin ferrochelatase with its physiological substrate coproporphyrin III: Propionate interactions and porphyrin core deformation. Protein Sci. 2023 32 0 0 7PQK 36599057 Co-Crystal Structure of M. tuberculosis LeuRS in Complex with the Adduct Formed by Prodrug Cmpd1 with Adenosine-monophosphate 2021-09-17 2023-01-18 Hoffmann, G.,Le Gorrec, M.,Mestdach, E.,Cusack, S.,Salmon, L.,Jensen, M.R.,Palencia, A. Adenosine-Dependent Activation Mechanism of Prodrugs Targeting an Aminoacyl-tRNA Synthetase. J.Am.Chem.Soc. 2023 145 800 810 7QPK Structure of the A-region of Awp14 from Candida glabrata 2022-01-05 2023-01-18 Reithofer, V.,de Groot, P.,Essen, L.-O. Structure of the cluster III adhesin Awp14 from a clinical isolate of Candida glabrata to be published 0 0 0 0 8BQG 36613918 W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 1 min 2022-11-21 2023-01-18 Vilela-Alves, G.,Manuel, R.R.,Oliveira, A.R.,Pereira, I.C.,Romao, M.J.,Mota, C. Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation. Int J Mol Sci 2022 24 0 0 8BQH 36613918 W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 1.5 min 2022-11-21 2023-01-18 Vilela-Alves, G.,Manuel, R.R.,Oliveira, A.R.,Pereira, I.C.,Romao, M.J.,Mota, C. Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation. Int J Mol Sci 2022 24 0 0 8BQI 36613918 W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 3 min 2022-11-21 2023-01-18 Vilela-Alves, G.,Manuel, R.R.,Oliveira, A.R.,Pereira, I.C.,Romao, M.J.,Mota, C. Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation. Int J Mol Sci 2022 24 0 0 8BQJ 36613918 W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 5 min 2022-11-21 2023-01-18 Vilela-Alves, G.,Manuel, R.R.,Oliveira, A.R.,Pereira, I.C.,Romao, M.J.,Mota, C. Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation. Int J Mol Sci 2022 24 0 0 8BQK 36613918 W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 22 min 2022-11-21 2023-01-18 Vilela-Alves, G.,Manuel, R.R.,Oliveira, A.R.,Pereira, I.C.,Romao, M.J.,Mota, C. Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation. Int J Mol Sci 2022 24 0 0 8BSK 31199640 Human GLS in complex with compound 3 2022-11-25 2023-01-18 Finlay, M.R.V.,Anderton, M.,Bailey, A.,Boyd, S.,Brookfield, J.,Cairnduff, C.,Charles, M.,Cheasty, A.,Critchlow, S.E.,Culshaw, J.,Ekwuru, T.,Hollingsworth, I.,Jones, N.,Leroux, F.,Littleson, M.,McCarron, H.,McKelvie, J.,Mooney, L.,Nissink, J.W.M.,Perkins, D.,Powell, S.,Quesada, M.J.,Raubo, P.,Sabin, V.,Smith, J.,Smith, P.D.,Stark, A.,Ting, A.,Wang, P.,Wilson, Z.,Winter-Holt, J.J.,Wood, J.M.,Wrigley, G.L.,Yu, G.,Zhang, P. Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem 2019 62 6540 6560 8BSL 31199640 Human GLS in complex with compound 12 2022-11-25 2023-01-18 Finlay, M.R.V.,Anderton, M.,Bailey, A.,Boyd, S.,Brookfield, J.,Cairnduff, C.,Charles, M.,Cheasty, A.,Critchlow, S.E.,Culshaw, J.,Ekwuru, T.,Hollingsworth, I.,Jones, N.,Leroux, F.,Littleson, M.,McCarron, H.,McKelvie, J.,Mooney, L.,Nissink, J.W.M.,Perkins, D.,Powell, S.,Quesada, M.J.,Raubo, P.,Sabin, V.,Smith, J.,Smith, P.D.,Stark, A.,Ting, A.,Wang, P.,Wilson, Z.,Winter-Holt, J.J.,Wood, J.M.,Wrigley, G.L.,Yu, G.,Zhang, P. Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem 2019 62 6540 6560 8AF9 36609656 Structure of a T4SS effector from Brucella sp. 2022-07-16 2023-01-25 Louche, A.,Blanco, A.,Lacerda, T.L.S.,Cancade-Veyre, L.,Lionnet, C.,Berge, C.,Rolando, M.,Lembo, F.,Borg, J.P.,Buchrieser, C.,Nagahama, M.,Gerard, F.C.A.,Gorvel, J.P.,Gueguen-Chaignon, V.,Terradot, L.,Salcedo, S.P. Brucella effectors NyxA and NyxB target SENP3 to modulate the subcellular localisation of nucleolar proteins. Nat Commun 2023 14 102 102 8AI7 36586299 Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate 2022-07-25 2023-02-01 Meden, A.,Knez, D.,Brazzolotto, X.,Modeste, F.,Perdih, A.,Pislar, A.,Zorman, M.,Zorovic, M.,Denic, M.,Pajk, S.,Zivin, M.,Nachon, F.,Gobec, S. Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead. Eur.J.Med.Chem. 2023 247 115048 115048 8CAG Hypoxanthine-guanine phosphoribosyltransferase from E. coli 2023-01-24 2023-02-01 Timofeev, V.I.,Shevtsov, M.B.,Abramchik, Y.A.,Kostromina, M.A.,Zayats, E.A.,Kuranova, I.P.,Esipov, R.S. Hypoxanthine-guanine phosphoribosyltransferase from E. coli To Be Published 0 0 0 0 7PRX 36747092 wildtype ligand binding domain of the glucocorticoid receptor complexed with velsecorat and a PGC1a coactivator fragment 2021-09-22 2023-02-08 Postel, S.,Wissler, L.,Johansson, C.A.,Gunnarsson, A.,Gordon, E.,Collins, B.,Castaldo, M.,Kohler, C.,Oling, D.,Johansson, P.,Froderberg Roth, L.,Beinsteiner, B.,Dainty, I.,Delaney, S.,Klaholz, B.P.,Billas, I.M.L.,Edman, K. Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol. 2023 30 286 295 8BBU 37095116 Crystal structure of medical leech destabilase (high salt) 2022-10-14 2023-02-08 Marin, E.,Kornilov, D.A.,Bukhdruker, S.S.,Aleksenko, V.A.,Manuvera, V.A.,Zinovev, E.V.,Kovalev, K.V.,Shevtsov, M.B.,Talyzina, A.A.,Bobrovsky, P.A.,Kuzmichev, P.K.,Mishin, A.V.,Gushchin, I.Y.,Lazarev, V.N.,Borshchevskiy, V.I. Structural insights into thrombolytic activity of destabilase from medicinal leech. Sci Rep 2023 13 6641 6641 7R2S Crystal structure of a flavodiiron protein D52K mutant from Escherichia coli pressurized with krypton gas 2022-02-05 2023-02-15 Borges, P.T.,Teixeira, M.,Romao, C.V.,Frazao, C. Crystal structure of a flavodiiron protein D52K mutant from Escherichia coli pressurized with krypton gas To Be Published 0 0 0 0 8AMO 36699703 Crystal structure of M. tuberculosis CYP143 2022-08-03 2023-02-15 Gilep, A.,Varaksa, T.,Bukhdruker, S.,Kavaleuski, A.,Ryzhykau, Y.,Smolskaya, S.,Sushko, T.,Tsumoto, K.,Grabovec, I.,Kapranov, I.,Okhrimenko, I.,Marin, E.,Shevtsov, M.,Mishin, A.,Kovalev, K.,Kuklin, A.,Gordeliy, V.,Kaluzhskiy, L.,Gnedenko, O.,Yablokov, E.,Ivanov, A.,Borshchevskiy, V.,Strushkevich, N. Structural insights into 3Fe-4S ferredoxins diversity in M. tuberculosis highlighted by a first redox complex with P450. Front Mol Biosci 2022 9 1100032 1100032 7Q58 Crystal structure of the SAKe6BR designer protein 2021-11-03 2023-02-22 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 7YWP 36768612 Closed conformation of Oligopeptidase B from Serratia proteomaculans with covalently bound TCK 2022-02-14 2023-02-22 Petrenko, D.E.,Karlinsky, D.M.,Gordeeva, V.D.,Arapidi, G.P.,Britikova, E.V.,Britikov, V.V.,Nikolaeva, A.Y.,Boyko, K.M.,Timofeev, V.I.,Kuranova, I.P.,Mikhailova, A.G.,Bocharov, E.V.,Rakitina, T.V. Crystal Structure of Inhibitor-Bound Bacterial Oligopeptidase B in the Closed State: Similarity and Difference between Protozoan and Bacterial Enzymes. Int J Mol Sci 2023 24 0 0 7ZMK Structure of human MFAP4 in complex with the Fab fragment of the AS0326 monoclonal antibody 2022-04-19 2023-03-01 Pilecki, B. MFAP4-targeted immunotherapy inhibits retinal neovascularization and vascular leakage To Be Published 0 0 0 0 8AUA 36846821 12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 2022-08-25 2023-03-01 Breukelaar, W.B.,Polidori, N.,Singh, A.,Daniel, B.,Glueck, S.M.,Gruber, K.,Kroutil, W. Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis 2023 13 2610 2618 7Z1F Crystal structure of GSK3b in complex with CX-4945 2022-02-24 2023-03-08 Grygier, P.,Pustelny, K.,Golik, P.,Popowicz, G.,Dubin, G.,Czarna, A. Crystal structure of phosphorylated (Tyr216) GSK3b kinase in complex with CX-4945 To Be Published 0 0 0 0 8B8V 36560817 Crystal structure of the Rabies virus RNA free nucleoprotein- phosphoprotein complex 2022-10-05 2023-03-15 Gerard, F.C.A.,Bourhis, J.M.,Mas, C.,Branchard, A.,Vu, D.D.,Varhoshkova, S.,Leyrat, C.,Jamin, M. Structure and Dynamics of the Unassembled Nucleoprotein of Rabies Virus in Complex with Its Phosphoprotein Chaperone Module. Viruses 2022 14 0 0 7Z5I Transcription factor MYF5 bound to symmetrical site 2022-03-09 2023-03-22 Morgunova, E.,Popov, A.,Yin, Y.,Taipale, J. Transcription factor MYF5 bound to symmetrical site To Be Published 0 0 0 0 7Z5K Transcription factor MYF5 bound to non-symmetrical site 2022-03-09 2023-03-22 Morgunova, E.,Popov, A.,Yin, Y.,Taipale, J. Transcription factor MYF5 bound to non-symmetrical site To Be Published 0 0 0 0 8AHS 36906144 Crystal structure of human 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 7ZX4 37219487 Clathrin N-terminal domain in complex with a HURP phospho-peptide 2022-05-20 2023-03-29 Kliche, J.,Garvanska, D.H.,Simonetti, L.,Badgujar, D.,Dobritzsch, D.,Nilsson, J.,Davey, N.E.,Ivarsson, Y. Large-scale phosphomimetic screening identifies phospho-modulated motif-based protein interactions. Mol.Syst.Biol. 2023 19 0 0 7QNU SMYD3 in complex with fragment FL08619 2021-12-22 2023-04-05 FitzGerald, E.A.,Cederfelt, D.,Lund, B.A.,Myers, N.,Zhang, H.,Dobritzsch, D.,Danielson, H. Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening Rsc Med Chem 2024 0 0 0 8AXF 37039649 Crystal structure of FMV N bound to 42-mer ssRNA 2022-08-31 2023-04-05 Izhaki-Tavor, L.S.,Yechezkel, I.G.,Alter, J.,Dessau, M. RNA Encapsulation Mode and Evolutionary Insights from the Crystal Structure of Emaravirus Nucleoprotein. Microbiol Spectr 2023 11 0 0 8CQX Ribokinase from T.sp mutant A92G 2023-03-07 2023-04-05 Timofeev, V.I.,Shevtsov, M.B.,Abramchik, Y.A.,Kostromina, M.A.,Zayats, E.A.,Kuranova, I.P.,Esipov, R.S. Ribokinase from T.sp mutant A92G To Be Published 0 0 0 0 8A1I 36621627 Crystal structure of murine Armc8 isoform beta 2022-06-01 2023-04-12 van Gen Hassend, P.M.,Pottikkadavath, A.,Delto, C.,Kuhn, M.,Endres, M.,Schonemann, L.,Schindelin, H. RanBP9 controls the oligomeric state of CTLH complex assemblies. J.Biol.Chem. 2023 299 102869 102869 8AN6 36853192 The Crystal structure of wt apo agroavidin - biotin complex 2022-08-04 2023-04-12 Bana, J.,Warwar, J.,Bayer, E.A.,Livnah, O. Self-assembly of a dimeric avidin into unique higher-order oligomers. Febs J. 2023 290 3563 3579 8ASS 36853192 The Crystal structure of F46Y mutant of the agroavidin-biotin complex 2022-08-21 2023-04-12 Bana, J.,Warwar, J.,Bayer, E.A.,Livnah, O. Self-assembly of a dimeric avidin into unique higher-order oligomers. Febs J. 2023 290 3563 3579 8AST 36853192 The Crystal structure of short F46Y agroavidin - apo 2022-08-21 2023-04-12 Bana, J.,Warwar, J.,Bayer, E.A.,Livnah, O. Self-assembly of a dimeric avidin into unique higher-order oligomers. Febs J. 2023 290 3563 3579 8ASU 36853192 The Crystal structure of short F46Y agroavidin - biotin complex 2022-08-21 2023-04-12 Bana, J.,Warwar, J.,Bayer, E.A.,Livnah, O. Self-assembly of a dimeric avidin into unique higher-order oligomers. Febs J. 2023 290 3563 3579 8I8P Crystal structure of the complex of phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephosphocoenzyme-A at 2.19 A resolution. 2023-02-04 2023-04-12 Ahmad, N.,Viswanathan, V.,Gupta, A.,Sharma, P.,Sharma, S.,Singh, T.P. Crystal structure of the complex of phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephosphocoenzyme-A at 2.19 A resolution. To Be Published 0 0 0 0 7ZJB 37005446 Structural and functional characterization of the bacterial lytic polysaccharide Monooxygenase ScLPMO10D 2022-04-10 2023-04-19 Votvik, A.K.,Rohr, A.K.,Bissaro, B.,Stepnov, A.A.,Sorlie, M.,Eijsink, V.G.H.,Forsberg, Z. Structural and functional characterization of the catalytic domain of a cell-wall anchored bacterial lytic polysaccharide monooxygenase from Streptomyces coelicolor. Sci Rep 2023 13 5345 5345 8C5E 36983061 E. coli NfsB-T41Q/N71S/F124T mutant bound to nicotinic acid 2023-01-06 2023-04-19 Day, M.A.,Christofferson, A.J.,Anderson, J.L.R.,Vass, S.O.,Evans, A.,Searle, P.F.,White, S.A.,Hyde, E.I. Structure and Dynamics of Three Escherichia coli NfsB Nitro-Reductase Mutants Selected for Enhanced Activity with the Cancer Prodrug CB1954. Int J Mol Sci 2023 24 0 0 7ZOM Crystal structure of N-terminal catalytic domain of human PLAAT3 2022-04-26 2023-04-26 von Castelmur, E.,Perrakis, A. Crystal structure of N-terminal catalytic domain of human PLAAT3 To Be Published 0 0 0 0 7ZOM Crystal structure of N-terminal catalytic domain of human PLAAT3 2022-04-26 2023-04-26 von Castelmur, E.,Perrakis, A. Crystal structure of N-terminal catalytic domain of human PLAAT3 To Be Published 0 0 0 0 8AAI 36939673 Crystal structure of the PDZ tandem of syntenin in complex with fragment E5 2022-07-01 2023-04-26 Hoffer, L.,Garcia, M.,Leblanc, R.,Feracci, M.,Betzi, S.,Ben Yaala, K.,Daulat, A.M.,Zimmermann, P.,Roche, P.,Barral, K.,Morelli, X. Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated ""Hit Identification-to-Optimization"" Approach. J.Med.Chem. 2023 66 4633 4658 8AAO 36939673 Crystal structure of the PDZ tandem of syntenin in complex with compound 95 2022-07-01 2023-04-26 Hoffer, L.,Garcia, M.,Leblanc, R.,Feracci, M.,Betzi, S.,Ben Yaala, K.,Daulat, A.M.,Zimmermann, P.,Roche, P.,Barral, K.,Morelli, X. Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated ""Hit Identification-to-Optimization"" Approach. J.Med.Chem. 2023 66 4633 4658 8AJ2 36933821 structure of the ordered core of Knr4 (loop 189-217 deleted) 2022-07-27 2023-04-26 Batista, M.,Donker, E.I.M.,Bon, C.,Guillien, M.,Caisso, A.,Mourey, L.,Francois, J.M.,Maveyraud, L.,Zerbib, D. The Conserved Yeast Protein Knr4 Involved in Cell Wall Integrity Is a Multi-domain Intrinsically Disordered Protein. J.Mol.Biol. 2023 435 168048 168048 8ARC 37204817 Heterologous Complex of Aeromonas hydrophila Type III secretion substrate AscX with Photorhabdus luminescens subsp. laumondii LscY 2022-08-16 2023-04-26 Gilzer, D.,Kowal, J.L.,Flottmann, F.,Niemann, H.H. The type III secretion chaperone SctY may shield the hydrophobic export gate-binding C-terminus of its substrate SctX. Acta Crystallogr D Struct Biol 2023 79 508 517 8OMM 37743577 Coproporphyrin III - LmCpfC complex soaked 3min with Fe2+ 2023-03-31 2023-05-03 Gabler, T.,Dali, A.,Sebastiani, F.,Furtmuller, P.G.,Becucci, M.,Hofbauer, S.,Smulevich, G. Iron insertion into coproporphyrin III-ferrochelatase complex: Evidence for an intermediate distorted catalytic species. Protein Sci. 2023 32 0 0 8OUC Escherichia coli DPS 2023-04-22 2023-05-03 Kovalenko, V.V.,Loiko, N.G.,Tereshkina, K.B.,Tereshkin, E.V.,Chulichkov, A.L.,Popov, A.N.,Krupyanskii, Y.F. Escherichia coli DPS To be published 0 0 0 0 7ZNC 37386213 Crystal structure of the light-driven inward proton pump xenorhodopsin BcXeR in the ground state at pH 7.6 in the absence of sodium at 100K 2022-04-20 2023-05-10 Kovalev, K.,Tsybrov, F.,Alekseev, A.,Shevchenko, V.,Soloviov, D.,Siletsky, S.,Bourenkov, G.,Agthe, M.,Nikolova, M.,von Stetten, D.,Astashkin, R.,Bukhdruker, S.,Chizhov, I.,Royant, A.,Kuzmin, A.,Gushchin, I.,Rosselli, R.,Rodriguez-Valera, F.,Ilyinskiy, N.,Rogachev, A.,Borshchevskiy, V.,Schneider, T.R.,Bamberg, E.,Gordeliy, V. Mechanisms of inward transmembrane proton translocation. Nat.Struct.Mol.Biol. 2023 30 970 979 7ZOC Crystal structure of the peptidase domain of collagenase H from Clostridium histolyticum in complex with N-aryl-2-alkylmercaptoacetamide-based inhibitor 2022-04-25 2023-05-10 Schoenauer, E.,Brandstetter, H. N-aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of P. aeruginosa virulence factor LasB and C. histolyticum virulence factor ColH To Be Published 0 0 0 0 7ZU4 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 7ZU4 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 7ZUG Heterogeneous nuclear ribonucleoprotein H1, qRRM2 domain 2022-05-12 2023-05-24 Winter, N.,Kumar, M.,Isupov, M.N.,Wiener, R. Heterogeneous nuclear ribonucleoprotein H1, qRRM2 domain To Be Published 0 0 0 0 8C6P 37130057 Fragment screening hit I bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8OQ0 37240444 Crystal structure of tailspike depolymerase (APK09_gp48) from Acinetobacter phage APK09 2023-04-10 2023-05-31 Timoshina, O.Y.,Kasimova, A.A.,Shneider, M.M.,Matyuta, I.O.,Nikolaeva, A.Y.,Evseev, P.V.,Arbatsky, N.P.,Shashkov, A.S.,Chizhov, A.O.,Shelenkov, A.A.,Mikhaylova, Y.V.,Slukin, P.V.,Volozhantsev, N.V.,Boyko, K.M.,Knirel, Y.A.,Miroshnikov, K.A.,Popova, A.V. Friunavirus Phage-Encoded Depolymerases Specific to Different Capsular Types of Acinetobacter baumannii . Int J Mol Sci 2023 24 0 0 8A2C The crystal structure of the S178A mutant of PET40, a PETase enzyme from an unclassified Amycolatopsis 2022-06-03 2023-06-14 Zhang, H.,Dierkes, R.,Perez-Garcia, P.,Applegate, V.,Costanzi, E.,Partus, K.,Gurschke, M.,Schmeisser, C.,Smits, S.H.J.,Chow, J.,Streit, W.R. The metagenome-derived esterase PET40 hydrolyses polyethylene terephthalate (PET) and is well conserved in the GC-rich gram-positives Amycolatopsis and Streptomyces To Be Published 0 0 0 0 8C2G 37350830 14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040 2022-12-22 2023-06-14 Verhoef, C.J.A.,Kay, D.F.,van Dijck, L.,Doveston, R.G.,Brunsveld, L.,Leney, A.C.,Cossar, P.J. Tracking the mechanism of covalent molecular glue stabilization using native mass spectrometry. Chem Sci 2023 14 6756 6762 8C3C 37350830 14-3-3 sigma with Pin1 binding site pS72 and bound Fusicoccin A 2022-12-23 2023-06-14 Verhoef, C.J.A.,Kay, D.F.,van Dijck, L.,Doveston, R.G.,Brunsveld, L.,Leney, A.C.,Cossar, P.J. Tracking the mechanism of covalent molecular glue stabilization using native mass spectrometry. Chem Sci 2023 14 6756 6762 8CJG 37314407 AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 7-bromo-L-tryptophan 2023-02-13 2023-06-14 Gafe, S.,Niemann, H.H. Structural basis of regioselective tryptophan dibromination by the single-component flavin-dependent halogenase AetF. Acta Crystallogr D Struct Biol 2023 79 596 609 8AEN 36193860 Human acetylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium 2022-07-13 2023-06-21 Nachon, F.,Brazzolotto, X.,Dias, J.,Courageux, C.,Drozdz, W.,Cao, X.Y.,Stefankiewicz, A.R.,Lehn, J.M. Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions. Chembiochem 2022 23 0 0 8CQG 37379391 Crystal Structure of a Chimeric Alpha-Amylase from Pseudoalteromonas Haloplanktis 2023-03-06 2023-06-21 van der Ent, F.,Skagseth, S.,Lund, B.A.,Socan, J.,Griese, J.J.,Brandsdal, B.O.,Aqvist, J. Computational design of the temperature optimum of an enzyme reaction. Sci Adv 2023 9 0 0 8GUU 37276901 Crystal structure of pilus-specific sortase C mutant from Streptococcus sanguinis 2022-09-13 2023-06-21 Yadav, S.,Parijat, P.,Krishnan, V. Crystal structure of the pilus-specific sortase from early colonizing oral Streptococcus sanguinis captures an active open-lid conformation. Int.J.Biol.Macromol. 2023 243 125183 125183 8P0S Crystal structure HR1 domain of Rho-associated coiled-coil protein kinases (ROCK-HR1) 2023-05-10 2023-06-21 Dubey, B.N.,Amin, E.,Dvorsky, R.,Gremer, L.,Moll, J.M.,Wolff, M.,Graewert, M.,Tschapek, B.,Vetter, I.R.,Schmitt, L.,Svergun, D.,Raunser, R.,Groth, G.,Nagel-Steger, L.,Ahmadian, M.R. Structural and functional insights into the p160 Rho-associated coiled-coil-containing protein kinase To Be Published 0 0 0 0 8BOR 37392739 Photosensory module from DrBphP without PHY tongue 2022-11-15 2023-06-28 Kurttila, M.,Rumfeldt, J.,Takala, H.,Ihalainen, J.A. The interconnecting hairpin extension ""arm"": An essential allosteric element of phytochrome activity. Structure 2023 31 1100 0 8A33 Crystal structure of PpSB1-LOV-K117E mutant (light state) 2022-06-07 2023-07-05 Batra-Safferling, R.,Granzin, J.,Krauss, U. Crystal structure of PpSB1-LOV-K117E mutant (light state) To Be Published 0 0 0 0 8A36 Crystal structure of PpSB1-LOV-K117E mutant (dark state), monoclinic form 2022-06-07 2023-07-05 Batra-Safferling, R.,Granzin, J.,Krauss, U. Crystal structure of PpSB1-LOV-K117E mutant (dark state), monoclinic form To Be Published 0 0 0 0 8A8Y Structure of truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Klebsiella pneumoniae 2022-06-24 2023-07-05 Adam, S.,Hirsch, A. Structure of truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Klebsiella pneumoniae To Be Published 0 0 0 0 8CR4 37195753 Crystal structure of recombinant LasBArtif from Pseudomonas aeruginosa AZPAE14816 2023-03-07 2023-07-05 Kolling, D.,Haupenthal, J.,Hirsch, A.K.H.,Koehnke, J. Facile Production of the Pseudomonas aeruginosa Virulence Factor LasB in Escherichia coli for Structure-Based Drug Design. Chembiochem 2023 24 0 0 8CR7 37195753 Crystal structure of recombinant LasB from Pseudomonas aeruginosa PA7 2023-03-07 2023-07-05 Kolling, D.,Haupenthal, J.,Hirsch, A.K.H.,Koehnke, J. Facile Production of the Pseudomonas aeruginosa Virulence Factor LasB in Escherichia coli for Structure-Based Drug Design. Chembiochem 2023 24 0 0 8CMN 18mer DNA mimic Foldamer with an aliphatic linker in complex with Sac7d wild protein 2023-02-20 2023-07-19 Deepak, D.,Corvaglia, V.,Wu, J.,Huc, I. 18mer DNA mimic Foldamer with an aliphatic linker in complex with Sac7d wild protein To Be Published 0 0 0 0 7Y94 Crystal structure of Escherichia coli Adenine Phosphoribosyltransferase (APRT) in complex with Adenine 2022-06-24 2023-08-02 Yadav, P.,Kushwaha, G.S.,Bhavesh, N.S. Crystal structure of Escherichia coli Adenine Phosphoribosyltransferase (APRT) in complex with Adenine To Be Published 0 0 0 0 8C0K 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1075302) 2022-12-17 2023-08-02 Visser, E.J.,Jaishankar, P.,Sijbesma, E.,Pennings, M.A.M.,Vandenboorn, E.M.F.,Guillory, X.,Neitz, R.J.,Morrow, J.,Dutta, S.,Renslo, A.R.,Brunsveld, L.,Arkin, M.R.,Ottmann, C. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8OI7 37482279 Trichomonas vaginalis riboside hydrolase 2023-03-22 2023-08-02 Patrone, M.,Galasyn, G.S.,Kerin, F.,Nyitray, M.M.,Parkin, D.W.,Stockman, B.J.,Degano, M. A riboside hydrolase that salvages both nucleobases and nicotinamide in the auxotrophic parasite Trichomonas vaginalis. J.Biol.Chem. 2023 299 105077 105077 8OI9 37482279 Trichomonas vaginalis riboside hydrolase in complex with 5-methyluridine 2023-03-22 2023-08-02 Patrone, M.,Galasyn, G.S.,Kerin, F.,Nyitray, M.M.,Parkin, D.W.,Stockman, B.J.,Degano, M. A riboside hydrolase that salvages both nucleobases and nicotinamide in the auxotrophic parasite Trichomonas vaginalis. J.Biol.Chem. 2023 299 105077 105077 7WU8 38153196 Crystal structure of Harmonin-homology domain 2 (HHD2) of human RTEL1 2022-02-07 2023-08-09 Kumar, N.,Taneja, A.,Ghosh, M.,Rothweiler, U.,Sundaresan, N.R.,Singh, M. Harmonin homology domain-mediated interaction of RTEL1 helicase with RPA and DNA provides insights into its recruitment to DNA repair sites. Nucleic Acids Res. 2024 52 1450 1470 8C73 37604813 Dark state 1.8 Angstrom crystal structure of cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under aerobic condition form ll 2023-01-12 2023-08-09 Poddar, H.,Rios-Santacruz, R.,Heyes, D.J.,Shanmugam, M.,Brookfield, A.,Johannissen, L.O.,Levy, C.W.,Jeffreys, L.N.,Zhang, S.,Sakuma, M.,Colletier, J.P.,Hay, S.,Schiro, G.,Weik, M.,Scrutton, N.S.,Leys, D. Redox driven B 12 -ligand switch drives CarH photoresponse. Nat Commun 2023 14 5082 5082 8C76 37604813 Light-state 2.5 Angstrom wild-type X-ray crystal structure of the cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under aerobic conditions from a form 2 crystal illuminated during 5 s 2023-01-12 2023-08-09 Poddar, H.,Rios-Santacruz, R.,Heyes, D.J.,Shanmugam, M.,Brookfield, A.,Johannissen, L.O.,Levy, C.W.,Jeffreys, L.N.,Zhang, S.,Sakuma, M.,Colletier, J.P.,Hay, S.,Schiro, G.,Weik, M.,Scrutton, N.S.,Leys, D. Redox driven B 12 -ligand switch drives CarH photoresponse. Nat Commun 2023 14 5082 5082 8AOL Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain III (aa 363-499) 2022-08-08 2023-08-23 Sagmeister, T.,Gubensaek, N.,Buhlheller, C.,Grininger, C.,Eder, M.,Vejzovic, D.,Dordic, A.,Pavkov-Keller, T. Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain III (aa 363-499) To Be Published 0 0 0 0 8B4U 37697032 The crystal structure of PET46, a PETase enzyme from Candidatus bathyarchaeota 2022-09-21 2023-08-23 Perez-Garcia, P.,Chow, J.,Costanzi, E.,Gurschke, M.,Dittrich, J.,Dierkes, R.F.,Molitor, R.,Applegate, V.,Feuerriegel, G.,Tete, P.,Danso, D.,Thies, S.,Schumacher, J.,Pfleger, C.,Jaeger, K.E.,Gohlke, H.,Smits, S.H.J.,Schmitz, R.A.,Streit, W.R. An archaeal lid-containing feruloyl esterase degrades polyethylene terephthalate. Commun Chem 2023 6 193 193 8CC3 37599915 Vibrio cholerae GbpA (LPMO domain) 2023-01-26 2023-08-30 Sorensen, H.V.,Montserrat-Canals, M.,Loose, J.S.M.,Fisher, S.Z.,Moulin, M.,Blakeley, M.P.,Cordara, G.,Bjerregaard-Andersen, K.,Krengel, U. Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega 2023 8 29101 29112 8CC5 37599915 Vibrio cholerae GbpA (LPMO domain) 2023-01-26 2023-08-30 Sorensen, H.V.,Montserrat-Canals, M.,Loose, J.S.M.,Fisher, S.Z.,Moulin, M.,Blakeley, M.P.,Cordara, G.,Bjerregaard-Andersen, K.,Krengel, U. Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega 2023 8 29101 29112 8BJC 37633566 Full length structure of the apo-state LpMIP. 2022-11-03 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BJC 37633566 Full length structure of the apo-state LpMIP. 2022-11-03 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BJD 37633566 Full length structure of LpMIP with bound inhibitor JK095 2022-11-04 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BJD 37633566 Full length structure of LpMIP with bound inhibitor JK095 2022-11-04 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BJE 37633566 A structure of the truncated LpMIP with bound inhibitor JK236. 2022-11-04 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BJE 37633566 A structure of the truncated LpMIP with bound inhibitor JK236. 2022-11-04 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BK4 37633566 Full length structure of the apo-state LpMIP. 2022-11-08 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BK4 37633566 Full length structure of the apo-state LpMIP. 2022-11-08 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BK5 37633566 A structure of the truncated LpMIP with bound inhibitor JK095. 2022-11-08 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BK5 37633566 A structure of the truncated LpMIP with bound inhibitor JK095. 2022-11-08 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8BK6 37633566 A truncated structure of LpMIP with bound inhibitor JK095. 2022-11-08 2023-09-06 Wiedemann, C.,Whittaker, J.J.,Perez Carrillo, V.H.,Goretzki, B.,Dajka, M.,Tebbe, F.,Harder, J.M.,Krajczy, P.R.,Joseph, B.,Hausch, F.,Guskov, A.,Hellmich, U.A. Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol. 2023 252 126366 126366 8AXJ Crystal structure of the N-terminal domain of Trypanosoma brucei CFAP410 2022-08-31 2023-09-13 Dong, G.,Stadler, A. Structural studies of cilia and flagella associated protein 410 (CFAP410) reveal its bimodular organization with an N-terminal LRR motif and a C-terminal tetrameric helical bundle To Be Published 0 0 0 0 8AXO Crystal structure of the C-terminal domain of Trypanosoma brucei CFAP410 2022-08-31 2023-09-13 Dong, G.,Stadler, A. Structural studies of cilia and flagella associated protein 410 (CFAP410) reveal its bimodular organization with an N-terminal LRR motif and a C-terminal tetrameric helical bundle To Be Published 0 0 0 0 8ARR 37676236 Small molecular stabilizer for ERalpha and 14-3-3 (1076394) 2022-08-17 2023-09-20 Konstantinidou, M.,Visser, E.J.,Vandenboorn, E.,Chen, S.,Jaishankar, P.,Overmans, M.,Dutta, S.,Neitz, R.J.,Renslo, A.R.,Ottmann, C.,Brunsveld, L.,Arkin, M.R. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc. 2023 145 20328 20343 7QPB 37707879 Catalytic C-lobe of the HECT-type ubiquitin ligase E6AP in complex with a hybrid foldamer-peptide macrocycle 2022-01-03 2023-09-27 Dengler, S.,Howard, R.T.,Morozov, V.,Tsiamantas, C.,Huang, W.E.,Liu, Z.,Dobrzanski, C.,Pophristic, V.,Brameyer, S.,Douat, C.,Suga, H.,Huc, I. Display Selection of a Hybrid Foldamer-Peptide Macrocycle. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8CB0 37884805 Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 and NADP+ 2023-01-24 2023-09-27 Reis, J.,Gorgulla, C.,Massari, M.,Marchese, S.,Valente, S.,Noce, B.,Basile, L.,Torner, R.,Cox 3rd, H.,Viennet, T.,Yang, M.H.,Ronan, M.M.,Rees, M.G.,Roth, J.A.,Capasso, L.,Nebbioso, A.,Altucci, L.,Mai, A.,Arthanari, H.,Mattevi, A. Targeting ROS production through inhibition of NADPH oxidases. Nat.Chem.Biol. 2023 19 1540 1550 8CM6 37985883 W-formate dehydrogenase C872A from Desulfovibrio vulgaris - with Formamide 2023-02-17 2023-09-27 Oliveira, A.R.,Mota, C.,Vilela-Alves, G.,Manuel, R.R.,Pedrosa, N.,Fourmond, V.,Klymanska, K.,Leger, C.,Guigliarelli, B.,Romao, M.J.,Cardoso Pereira, I.A. An allosteric redox switch involved in oxygen protection in a CO 2 reductase. Nat.Chem.Biol. 2024 20 111 119 8B5D Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ 2022-09-22 2023-10-04 Whittaker, J.,Guskov, A. Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ To Be Published 0 0 0 0 8B5E Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ 2022-09-22 2023-10-04 Whittaker, J.,Guskov, A. Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ To Be Published 0 0 0 0 7ZET Crystal structure of human Clusterin, crystal form I 2022-03-31 2023-10-11 Yuste-Checa, P.,Bracher, A.,Hartl, F.U. Crystal structure of human Clusterin, crystal form I To be published 0 0 0 0 7ZEU Crystal structure of human Clusterin, crystal form II 2022-03-31 2023-10-11 Yuste-Checa, P.,Bracher, A.,Hartl, F.U. Crystal structure of human Clusterin, crystal form II To be published 0 0 0 0 8QHM 38193643 DNA mimic Foldamer with sticky ends 2023-09-08 2023-10-11 Corvaglia, V.,Wu, J.,Deepak, D.,Loos, M.,Huc, I. Enhancing the Features of DNA Mimic Foldamers for Structural Investigations. Chemistry 2024 30 0 0 8H1I Crystal structure of PlyGRCS, a bacteriophage Endolysin in complex with Cold shock protein C 2022-10-03 2023-10-18 Padmanabhan, B.,Gopinatha, K.,Mandal, M.,Saranya, G.,Sudhagar, B. Crystal structure of PlyGRCS, a bacteriophage Endolysin in complex with Cold shock protein C To Be Published 0 0 0 0 8OXY 37798283 Transglutaminase 3 without calcium in complex with DH patient-derived Fab DH63-B02 2023-05-02 2023-10-18 Heggelund, J.E.,Das, S.,Stamnaes, J.,Iversen, R.,Sollid, L.M. Autoantibody binding and unique enzyme-substrate intermediate conformation of human transglutaminase 3. Nat Commun 2023 14 6216 6216 8AB5 Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] 2022-07-04 2023-10-25 Skerlova, J.,Polovinkin, V.,Borshchevskiy, V.,Strisovsky, K. Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] To Be Published 0 0 0 0 8BAI The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. 2022-10-11 2023-10-25 Whittaker, J.,Guskov, A. The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. To Be Published 0 0 0 0 8BAZ The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. 2022-10-12 2023-10-25 Whittaker, J.,Guskov, A. The surface-exposed lipo-protein of BtuG2 in complex with cyanocobinamide. To Be Published 0 0 0 0 8BB0 The surface-exposed lipo-protein of BtuG2 in complex with hydroxycobalamin. 2022-10-12 2023-10-25 Whittaker, J.,Guskov, A. The surface-exposed lipo-protein of BtuG2 in complex with hydroxycobinamide. To Be Published 0 0 0 0 8P7U 37860961 The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes 2023-05-31 2023-10-25 Dym, O.,Aggarwal, N.,Ashani, Y.,Leader, H.,Albeck, S.,Unger, T.,Hamer-Rogotner, S.,Silman, I.,Tawfik, D.S.,Sussman, J.L. The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase. Acta Crystallogr D Struct Biol 2023 79 992 1009 8PNW 38003383 Crystal structure of D-amino acid aminotransferase from Blastococcus saxobsidens in holo form with PLP 2023-07-03 2023-10-25 Shilova, S.A.,Matyuta, I.O.,Petrova, E.S.,Nikolaeva, A.Y.,Rakitina, T.V.,Minyaev, M.E.,Boyko, K.M.,Popov, V.O.,Bezsudnova, E.Y. Expanded Substrate Specificity in D-Amino Acid Transaminases: A Case Study of Transaminase from Blastococcus saxobsidens. Int J Mol Sci 2023 24 0 0 8BF0 Structure of a Fab portion from TKH2 2022-10-23 2023-11-01 Diskin, R.,Borenstein-Katz, A. Structure of a Fab portion from TKH2 To Be Published 0 0 0 0 8QMM 37962296 M291I variant of the [FeFe]-hydrogenase maturase HydE from Thermotoga maritima 2023-09-23 2023-11-22 Omeiri, J.,Martin, L.,Usclat, A.,Cherrier, M.V.,Nicolet, Y. Maturation of the [FeFe]-Hydrogenase: Direct Transfer of the ( kappa 3 -cysteinate)Fe II (CN)(CO) 2 Complex B from HydG to HydE. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8ASE Crystal structure of Thrombin in complex with macrocycle T3 2022-08-19 2023-11-29 Nielsen, A.,Chinellato, M.,Cendron, L.,Angelini, A.,Heinis, C. Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3 To Be Published 0 0 0 0 8CQZ 37963916 Homo sapiens Get3 in complex with the Get1 cytoplasmic domain 2023-03-07 2023-11-29 McDowell, M.A.,Heimes, M.,Enkavi, G.,Farkas, A.,Saar, D.,Wild, K.,Schwappach, B.,Vattulainen, I.,Sinning, I. The GET insertase exhibits conformational plasticity and induces membrane thinning. Nat Commun 2023 14 7355 7355 8QTO CRYSTAL STRUCTURE OF HOLO-L28H-FNR OF A. FISCHERI 2023-10-13 2023-11-29 Crack, J.C.,Amara, P.,de Rosny, E.,Darnault, C.,Stapleton, M.R.,Green, J.,Volbeda, A.,Fontecilla-Camps, J.C.,Le Brun, N.E. Probing the Reactivity of [4Fe-4S] Fumarate and Nitrate Reduction (FNR) Regulator with O2 and NO: Increased O2 Resistance and Relative Specificity for NO of the [4Fe-4S] L28H FNR Cluster Inorganics (Basel) 2023 11 0 0 8JTP 38127182 Crystal structure of apo Enoyl-Acyl Carrier Protein Reductase (FabI) from Klebsiella pneumoniae 2023-06-22 2023-12-06 Biswas, S.,Patra, A.,Paul, P.,Misra, N.,Kushwaha, G.S.,Suar, M. Structural and Biochemical Studies on Klebsiella Pneumoniae Enoyl-ACP Reductase (FabI) Suggest Flexible Substrate Binding Site. Protein J. 2024 43 84 95 8QCD STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE 2023-08-25 2023-12-06 Werner, C.,Lindenblatt, D.,Viht, K.,Uri, A.,Niefind, K. Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2alpha Cys336Ser as an Exquisite Crystallographic Tool Kinases Phosphatases 2023 0 0 0 8QCG STRUCTURE OF THE CATALYTIC SUBUNIT OF PROTEIN KINASE CK2 (CK2ALPHA') IN COMPLEX WITH THE NON-HYDROLYZABLE ATP ANALOGUE AMPPNP 2023-08-25 2023-12-06 Werner, C.,Lindenblatt, D.,Viht, K.,Uri, A.,Niefind, K. Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2alpha Cys336Ser as an Exquisite Crystallographic Tool Kinases Phosphatases 2023 0 0 0 8QF1 STRUCTURE OF THE CATALYTIC SUBUNIT OF PROTEIN KINASE CK2 (CK2ALPHA') IN COMPLEX WITH THE NON-HYDROLYZABLE GTP ANALOGUE GMPPNP 2023-09-01 2023-12-06 Werner, C.,Lindenblatt, D.,Viht, K.,Uri, A.,Niefind, K. Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2alpha Cys336Ser as an Exquisite Crystallographic Tool Kinases Phosphatases 2023 0 0 0 8QUG KRAS-G12C in Complex with Compound 1 2023-10-16 2023-12-06 Popow, J.,Farnaby, W.,Gollner, A.,Kofink, C.,Fischer, G.,Wurm, M.,Zollman, D.,Wijaya, A.,Mischerikow, N.,Hasenoehrl, C.,Prokofeva, P.,Arnhof, H.,Arce-Solano, S.,Bell, S.,Boeck, G.,Diers, E.,Frost, A.,Goodwin-Tindall, J.,Karolyi-Oezguer, J.,Khan, S.,Klawatsch, T.,Koegl, M.,Kousek, R.,Kratochvil, B.,Kropatsch, K.,Lauber, A.,McLennan, R.,Olt, S.,Peter, D.,Petermann, O.,Roessler, V.,Stolt-Bergner, P.,Strack, P.,Strauss, E.,Trainor, N.,Vetma, V.,Whitworth, C.,Zhong, S.,Quant, J.,Weinstabl, H.,Kuster, B.,Ettmayer, P.,Ciulli, A. Targeting cancer with small molecule pan-KRAS degraders Biorxiv 2023 0 0 0 8BTX 38493148 Structure of human Archease 2022-11-30 2023-12-13 Gerber, J.L.,Morales Guzman, S.I.,Worf, L.,Hubbe, P.,Kopp, J.,Peschek, J. Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease. Nat Commun 2024 15 2378 2378 8B1W 38139809 NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 2022-09-12 2023-12-27 Bersani, M.,Failla, M.,Vascon, F.,Gianquinto, E.,Bertarini, L.,Baroni, M.,Cruciani, G.,Verdirosa, F.,Sannio, F.,Docquier, J.D.,Cendron, L.,Spyrakis, F.,Lazzarato, L.,Tondi, D. Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals 2023 16 0 0 8B1Z 38139809 NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 2022-09-12 2023-12-27 Bersani, M.,Failla, M.,Vascon, F.,Gianquinto, E.,Bertarini, L.,Baroni, M.,Cruciani, G.,Verdirosa, F.,Sannio, F.,Docquier, J.D.,Cendron, L.,Spyrakis, F.,Lazzarato, L.,Tondi, D. Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals 2023 16 0 0 8B20 38139809 NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 2022-09-12 2023-12-27 Bersani, M.,Failla, M.,Vascon, F.,Gianquinto, E.,Bertarini, L.,Baroni, M.,Cruciani, G.,Verdirosa, F.,Sannio, F.,Docquier, J.D.,Cendron, L.,Spyrakis, F.,Lazzarato, L.,Tondi, D. Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals 2023 16 0 0 8BYX HOXB13-homodimer bound to DNA 2022-12-14 2023-12-27 Morgunova, E.,Popov, A.,Yin, Y.,Taipale, J. HOXB13-homodimer bound to DNA To Be Published 0 0 0 0 8BZM FOXK1-ELF1-heterodimer bound to DNA 2022-12-15 2023-12-27 Morgunova, E.,Popov, A.,Yin, Y.,Taipale, J. FOXK1-ELF1_heterodimer bound to DNA To Be Published 0 0 0 0 8C0G SARS-CoV nsp16-nsp10 complexed with N7-GTP 2022-12-16 2023-12-27 Ferron, F.,Canard, B.,Debarnot, C.,Coutard, B. Observation of N7-GTP in nsp16-nsp10 Sars-CoV To Be Published 0 0 0 0 8C5L NR2F6 ligand binding domain in complex with NSD1 peptide 2023-01-09 2024-01-10 Oerlemans, G.J.M.,van den Oetelaar, M.C.M.,Brunsveld, L. Structural insights into coregulator recruitment to the autorepressed NR2F6 nuclear receptor To Be Published 0 0 0 0 8COU Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid 2023-02-28 2024-01-10 Georgiou, C.,Espeland, L.O.,Bukya, H.,Yadrykhinsky, V.,Haug, B.E.,Mainkar, P.,Brenk, R. New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv 2023 0 0 0 8COV Pa.FabF-C164Q in complex with 6-chloro-2-methyl-1H-indole-5-carboxylic acid 2023-02-28 2024-01-10 Georgiou, C.,Espeland, L.O.,Bukya, H.,Yadrykhinsky, V.,Haug, B.E.,Mainkar, P.,Brenk, R. New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv 2023 0 0 0 8QN3 38263933 OPR3 wildtype in complex with NADH4 2023-09-25 2024-01-17 Kerschbaumer, B.,Totaro, M.G.,Friess, M.,Breinbauer, R.,Bijelic, A.,Macheroux, P. Loop 6 and the beta-hairpin flap are structural hotspots that determine cofactor specificity in the FMN-dependent family of ene-reductases. Febs J. 2024 291 1560 1574 8R5R 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 8OI4 38163476 Metagenomic Beta-galactosidase from Glycoside Hydrolase family GH154 2023-03-22 2024-01-31 Hameleers, L.,Pijning, T.,Gray, B.B.,Faure, R.,Jurak, E. Novel beta-galactosidase activity and first crystal structure of Glycoside Hydrolase family 154. N Biotechnol 2023 80 1 11 8OSB 38262408 TWIST1-TCF4-ALX4 complex on specific DNA 2023-04-18 2024-01-31 Kim, S.,Morgunova, E.,Naqvi, S.,Goovaerts, S.,Bader, M.,Koska, M.,Popov, A.,Luong, C.,Pogson, A.,Swigut, T.,Claes, P.,Taipale, J.,Wysocka, J. DNA-guided transcription factor cooperativity shapes face and limb mesenchyme. Cell 2024 187 692 0 8CBB Structure of homodimeric luciferase from Enhygromyxa salina 2023-01-25 2024-02-07 Yudenko, A.,Remeeva, A.,Gushchin, I. Structure of homodimeric luciferase from Enhygromyxa salina To Be Published 0 0 0 0 8QMF 38145310 Transketolase from Vibrio vulnificus in complex with thiamin pyrophosphate 2023-09-22 2024-02-07 Georges, R.N.,Ballut, L.,Octobre, G.,Comte, A.,Hecquet, L.,Charmantray, F.,Doumeche, B. Structural determination and kinetic analysis of the transketolase from Vibrio vulnificus reveal unexpected cooperative behavior. Protein Sci. 2024 33 0 0 8ONX 38267453 High resolution structure of Chaetomium thermophilum MAP2 2023-04-04 2024-02-14 Klein, M.A.,Wild, K.,Kisonaite, M.,Sinning, I. Methionine aminopeptidase 2 and its autoproteolysis product have different binding sites on the ribosome. Nat Commun 2024 15 716 716 8CH8 Crystal structure of the human PXR ligand-binding domain in complex with liranaftate 2023-02-07 2024-02-21 Carivenc, C.,Derosa, Q.,Grimaldi, M.,Boulahtouf, A.,Balaguer, P.,Bourguet, W. Crystal structure of the human PXR ligand-binding domain in complex with liranaftate To Be Published 0 0 0 0 8CLN 38449531 Zearalenone lactonase from Streptomyces coelicoflavus, SeMet derivative for SAD phasing 2023-02-17 2024-02-21 Fruhauf, S.,Puhringer, D.,Thamhesl, M.,Fajtl, P.,Kunz-Vekiru, E.,Hobartner-Gussl, A.,Schatzmayr, G.,Adam, G.,Damborsky, J.,Djinovic-Carugo, K.,Prokop, Z.,Moll, W.D. Bacterial Lactonases ZenA with Noncanonical Structural Features Hydrolyze the Mycotoxin Zearalenone. Acs Catalysis 2024 14 3392 3410 8CK2 MUC2 CysD1 G1352S 2023-02-14 2024-02-28 Khmelnitsky, L.,Javitt, G.,Reznik, N.,Yeshaya, N.,Elad, N.,Anikster, Y.,Shalva, N.,Barel, O.,Pode-Shakked, B.,Greenberg, L.J.,Segel, M.J.,Fass, D. Pulmonary Fibrosis Mutation Undermines Mucin 5B Supramolecular Assembly To Be Published 0 0 0 0 8PPG 38374076 Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction 2023-07-07 2024-02-28 Marquez-Monino, M.A.,Ortega-Garcia, R.,Whitfield, H.,Riley, A.M.,Infantes, L.,Garrett, S.W.,Shipton, M.L.,Brearley, C.A.,Potter, B.V.L.,Gonzalez, B. Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun 2024 15 1502 1502 8PPH 38374076 Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn 2023-07-07 2024-02-28 Marquez-Monino, M.A.,Ortega-Garcia, R.,Whitfield, H.,Riley, A.M.,Infantes, L.,Garrett, S.W.,Shipton, M.L.,Brearley, C.A.,Potter, B.V.L.,Gonzalez, B. Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun 2024 15 1502 1502 8PPJ 38374076 Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction 2023-07-07 2024-02-28 Marquez-Monino, M.A.,Ortega-Garcia, R.,Whitfield, H.,Riley, A.M.,Infantes, L.,Garrett, S.W.,Shipton, M.L.,Brearley, C.A.,Potter, B.V.L.,Gonzalez, B. Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun 2024 15 1502 1502 8QB1 C-terminal domain of mirolase from Tannerella forsythia 2023-08-23 2024-02-28 Mizgalska, D.,Rodriguez-Banqueri, A.,Veillard, F.,Ksiazek, M.,Goulas, T.,Guevara, T.,Eckhard, U.,Potempa, J.,Gomis-Ruth, F.X. Structural and functional insights into the C-terminal signal domain of the Bacteroidetes type-IX secretion system Open Biology 2024 0 0 0 8R2C 38351630 Crystal structure of the Vint domain from Tetrahymena thermophila 2023-11-03 2024-02-28 Iwai, H.,Beyer, H.M.,Johansson, J.E.M.,Li, M.,Wlodawer, A. The three-dimensional structure of the Vint domain from Tetrahymena thermophila suggests a ligand-regulated cleavage mechanism by the HINT fold. Febs Lett. 2024 0 0 0 8ASF Crystal structure of Thrombin in complex with macrocycle T1 2022-08-19 2024-03-06 Nielsen, A.,Chinellato, M.,Cendron, L.,Angelini, A.,Heinis, C. Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3 To Be Published 0 0 0 0 8OYH 38385828 X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol 2023-05-04 2024-03-13 Lange, R.W.,Bloch, K.,Heindl, M.R.,Wollenhaupt, J.,Weiss, M.S.,Brandstetter, H.,Klebe, G.,Falcone, F.H.,Bottcher-Friebertshauser, E.,Dahms, S.O.,Steinmetzer, T. Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. Chemmedchem 2024 0 0 0 8RKF 38490181 Crystal structure of the ZP-N1 and ZP-N2 domains of human ZP2 (hZP2-N1N2) 2023-12-25 2024-03-13 Nishio, S.,Emori, C.,Wiseman, B.,Fahrenkamp, D.,Dioguardi, E.,Zamora-Caballero, S.,Bokhove, M.,Han, L.,Stsiapanava, A.,Algarra, B.,Lu, Y.,Kodani, M.,Bainbridge, R.E.,Komondor, K.M.,Carlson, A.E.,Landreh, M.,de Sanctis, D.,Yasumasu, S.,Ikawa, M.,Jovine, L. ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat. Cell 2024 187 1440 0 8R9R 38376823 GDP-bound state of S. putrefaciens FlhF 2023-11-30 2024-03-20 Dornes, A.,Mais, C.N.,Bange, G. Structure of the GDP-bound state of the SRP GTPase FlhF. Acta Crystallogr.,Sect.F 2024 80 53 58 8RGI 38454149 Structure of DYNLT1:DYNLT2B (TCTEX1:TCTEX1D2) heterodimer. 2023-12-13 2024-03-20 Mukhopadhyay, A.G.,Toropova, K.,Daly, L.,Wells, J.N.,Vuolo, L.,Mladenov, M.,Seda, M.,Jenkins, D.,Stephens, D.J.,Roberts, A.J. Structure and tethering mechanism of dynein-2 intermediate chains in intraflagellar transport. Embo J. 2024 43 1257 1272 8RZY 38462716 A fragment-based inhibitor of SHP2 2024-02-13 2024-03-20 Day, J.E.H.,Berdini, V.,Castro, J.,Chessari, G.,Davies, T.G.,Day, P.J.,St Denis, J.D.,Fujiwara, H.,Fukaya, S.,Hamlett, C.C.F.,Hearn, K.,Hiscock, S.D.,Holvey, R.S.,Ito, S.,Kandola, N.,Kodama, Y.,Liebeschuetz, J.W.,Martins, V.,Matsuo, K.,Mortenson, P.N.,Muench, S.,Nakatsuru, Y.,Ochiiwa, H.,Palmer, N.,Peakman, T.,Price, A.,Reader, M.,Rees, D.C.,Rich, S.J.,Shah, A.,Shibata, Y.,Smyth, T.,Twigg, D.G.,Wallis, N.G.,Williams, G.,Wilsher, N.E.,Woodhead, A.,Shimamura, T.,Johnson, C.N. Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem. 2024 67 4655 4675 8S06 38462716 A fragment-based inhibitor of SHP2 2024-02-13 2024-03-20 Day, J.E.H.,Berdini, V.,Castro, J.,Chessari, G.,Davies, T.G.,Day, P.J.,St Denis, J.D.,Fujiwara, H.,Fukaya, S.,Hamlett, C.C.F.,Hearn, K.,Hiscock, S.D.,Holvey, R.S.,Ito, S.,Kandola, N.,Kodama, Y.,Liebeschuetz, J.W.,Martins, V.,Matsuo, K.,Mortenson, P.N.,Muench, S.,Nakatsuru, Y.,Ochiiwa, H.,Palmer, N.,Peakman, T.,Price, A.,Reader, M.,Rees, D.C.,Rich, S.J.,Shah, A.,Shibata, Y.,Smyth, T.,Twigg, D.G.,Wallis, N.G.,Williams, G.,Wilsher, N.E.,Woodhead, A.,Shimamura, T.,Johnson, C.N. Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem. 2024 67 4655 4675 8ODO 38493148 Structure of human guanylylated RTCB in complex with Archease 2023-03-09 2024-03-27 Gerber, J.L.,Morales Guzman, S.I.,Worf, L.,Hubbe, P.,Kopp, J.,Peschek, J. Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease. Nat Commun 2024 15 2378 2378 8ODP 38493148 Structure of human RTCB with GMPCPP in complex with Archease 2023-03-09 2024-03-27 Gerber, J.L.,Morales Guzman, S.I.,Worf, L.,Hubbe, P.,Kopp, J.,Peschek, J. Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease. Nat Commun 2024 15 2378 2378 8RT3 Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions 2024-01-25 2024-03-27 MacCarthy, C.,Koudan, E.V.,Petrov, S.V.,Levin, A.A.,Khesuani, Y.D.,Borshchevskiy, V. Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions To Be Published 0 0 0 0 8OI2 38152025 Crystal structure of Alb1 megabody in complex with human serum albumin 2023-03-22 2024-04-03 De Felice, S.,Romanyuk, Z.,Chinellato, M.,Zoia, G.,Linciano, S.,Kumada, Y.,Pardon, E.,Steyaert, J.,Angelini, A.,Cendron, L. Crystal structure of human serum albumin in complex with megabody reveals unique human and murine cross-reactive binding site. Protein Sci. 2024 33 0 0 8PB3 38548735 PsiM in complex with SAH and norbaeocystin, monoclinic crystal form 2023-06-08 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8PB4 38548735 PsiM in complex with SAH and norbaeocystin, orthorhombic crystal form 2023-06-08 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8PB5 38548735 PsiM in complex with sinefungin and norbaeocystin 2023-06-08 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8PB6 38548735 PsiM in complex with SAH and baeocystin 2023-06-08 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8PB7 38548735 PsiM in complex with sinefungin and baeocystin 2023-06-08 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8PF4 38164929 Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium 2023-06-15 2024-04-03 Exertier, C.,Salerno, A.,Antonelli, L.,Fiorillo, A.,Ocello, R.,Seghetti, F.,Caciolla, J.,Uliassi, E.,Masetti, M.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Ilari, A.,Bolognesi, M.L. Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem. 2024 67 402 419 8QX2 Aplysia californica acetylcholine-binding protein in complex with with racemic spiroimine (+)/(-)-4 2023-10-20 2024-04-03 Bourne, Y.,Sulzenbacher, G.,Chabaud, L.,Araoz, R.,Radic, Z.,Conrod, S.,Taylor, P.,Guillou, C.,Molgo, J.,Marchot, P. The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism Mar Drugs 2024 22 0 0 8QXQ 38548735 PsiM in complex with SAH and psilocybin 2023-10-24 2024-04-03 Hudspeth, J.,Rogge, K.,Dorner, S.,Mull, M.,Hoffmeister, D.,Rupp, B.,Werten, S. Methyl transfer in psilocybin biosynthesis. Nat Commun 2024 15 2709 2709 8IW2 Entamoeba histolytica Pyruvate kinase 2023-03-29 2024-04-10 Rath, P.P.,Gourinath, S. Entamoeba histolytica Pyruvate kinase To Be Published 0 0 0 0 8OKY Crystal structure of D-ProB26-DTriA analogue of human insulin 2023-03-29 2024-04-10 Brzozowski, A.M.,Zakova, L.,Jiracek, J. Analogues of human insulin with specificity to insulin receptor isoform B To Be Published 0 0 0 0 8ROM Crystal structure of human FAD synthase PAPS domain in complex with FAD 2024-01-11 2024-04-10 Leo, G.,Leone, P.,Ataie Kachoiie, E.,Tolomeo, M.,Galluccio, M.,Indiveri, C.,Barile, M.,Capaldi, S. Structural insights into the bifunctional enzyme human FAD synthase Structure 2024 0 0 0 9EWO 38582483 Mpro from SARS-CoV-2 with R4A R298A double mutations 2024-04-04 2024-04-17 Lis, K.,Plewka, J.,Menezes, F.,Bielecka, E.,Chykunova, Y.,Pustelny, K.,Niebling, S.,Garcia, A.S.,Garcia-Alai, M.,Popowicz, G.M.,Czarna, A.,Kantyka, T.,Pyrc, K. SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol. 2024 267 131392 131392 8RRQ 38604095 Crystal structure of human SYK in complex with compound 24 2024-01-23 2024-04-24 Cervi, G.,D'Alessio, R.,Bindi, S.,Buffa, L.,Burocchi, A.,Canevari, G.,Modugno, M.,Motto, I.,Saturno, G.,Orsini, P. Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors. Eur.J.Med.Chem. 2024 270 116375 116375 9EWM 38582483 Mpro from SARS-CoV-2 with R4Q R298Q double mutations 2024-04-04 2024-04-24 Lis, K.,Plewka, J.,Menezes, F.,Bielecka, E.,Chykunova, Y.,Pustelny, K.,Niebling, S.,Garcia, A.S.,Garcia-Alai, M.,Popowicz, G.M.,Czarna, A.,Kantyka, T.,Pyrc, K. SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol. 2024 267 131392 131392 9F0F Coproporphyrin III - LmCpfC WT complex soaked with Fe2+ and anomalous densities 2024-04-16 2024-04-24 Gabler, T.,Hofauer, S. Coproporphyrin III - LmCpfC WT complex soaked with Fe2+ and anomalous densities To Be Published 0 0 0 0