PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 2VF2 18097091 X-ray crystal structure of HsaD from Mycobacterium tuberculosis 2007-10-29 2007-11-06 Lack, N.,Lowe, E.D.,Liu, J.,Eltis, L.D.,Noble, M.E.M.,Sim, E.,Westwood, I.M. Structure of Hsad, a Steroid-Degrading Hydrolase, from Mycobacterium Tuberculosis. Acta Crystallogr.,Sect.F 2008 64 2 0 3CB6 18579787 Crystal Structure of the S. pombe Peptidase Homology Domain of FACT complex subunit Spt16 (form B) 2008-02-21 2008-06-17 Stuwe, T.,Hothorn, M.,Lejeune, E.,Rybin, V.,Bortfeld, M.,Scheffzek, K.,Ladurner, A.G. The FACT Spt16 ""peptidase"" domain is a histone H3-H4 binding module Proc.Natl.Acad.Sci.USA 2008 105 8884 8889 3BQL 18550531 Structure of a chondroitin sulphate binding DBL3X domain from a var2csa encoded PfEMP1 protein 2007-12-20 2008-06-24 Higgins, M.K. The structure of a chondroitin sulfate-binding domain important in placental malaria. J.Biol.Chem. 2008 283 21842 21846 3DFH crystal structure of putative mandelate racemase / muconate lactonizing enzyme from Vibrionales bacterium SWAT-3 2008-06-12 2008-07-01 Malashkevich, V.N.,Toro, R.,Wasserman, S.R.,Meyer, A.J.,Sauder, J.M.,Burley, S.K.,Almo, S.C. crystal structure of putative mandelate racemase / muconate lactonizing enzyme from Vibrionales bacterium SWAT-3 To be Published 0 0 0 0 2VUK 18650397 Structure of the p53 core domain mutant Y220C bound to the stabilizing small-molecule drug PhiKan083 2008-05-26 2008-07-22 Boeckler, F.M.,Joerger, A.C.,Jaggi, G.,Rutherford, T.J.,Veprintsev, D.B.,Fersht, A.R. Targeted Rescue of a Destabilized Mutant of P53 by an in Silico Screened Drug. Proc.Natl.Acad.Sci.USA 2008 105 10360 0 2VWJ 18614176 Uracil Recognition in Archaeal DNA Polymerases Captured by X-ray Crystallography. 2008-06-25 2008-07-22 Firbank, S.J.,Wardle, J.,Heslop, P.,Lewis, R.J.,Connolly, B.A. Uracil Recognition in Archaeal DNA Polymerases Captured by X-Ray Crystallography. J.Mol.Biol. 2008 381 529 0 3DG9 18576402 Crystal Structure of Malonate Decarboxylase from Bordatella bronchiseptica 2008-06-13 2008-08-05 Okrasa, K.,Levy, C.,Hauer, B.,Baudendistel, N.,Leys, D.,Micklefield, J. Structure and Mechanism of an Unusual Malonate Decarboxylase and Related Racemases. Chemistry 2008 14 6609 6613 3D8C 18611856 Factor inhibiting HIF-1 alpha D201G mutant in complex with ZN(II), alpha-ketoglutarate and HIF-1 alpha 19mer 2008-05-23 2008-08-12 Hewitson, K.S.,Holmes, S.L.,Ehrismann, D.,Hardy, A.P.,Chowdhury, R.,Schofield, C.J.,McDonough, M.A. Evidence that two enzyme-derived histidine ligands are sufficient for iron binding and catalysis by factor inhibiting HIF (FIH). J.Biol.Chem. 2008 283 25971 25978 2V4I Structure of a novel N-acyl-enzyme intermediate of an N-terminal nucleophile (Ntn) hydrolase, OAT2 2008-09-22 2008-10-07 Iqbal, A.,Schofield, C.J.,Clifton, I.J. Structure of a Novel N-Acyl-Enzyme Intermediate of an N-Terminal Nucleophile (Ntn) Hydrolase, Oat2 To be Published 0 0 0 0 2VY9 18832644 Molecular architecture of the stressosome, a signal integration and transduction hub 2008-07-21 2008-10-14 Marles-Wright, J.,Grant, T.,Delumeau, O.,Van Duinen, G.,Firbank, S.J.,Lewis, P.J.,Murray, J.W.,Newman, J.A.,Quin, M.B.,Race, P.R.,Rohou, A.,Tichelaar, W.,Van Heel, M.,Lewis, R.J. Molecular Architecture of the ""Stressosome,"" a Signal Integration and Transduction Hub Science 2008 322 92 0 2ZNH 18923394 Crystal Structure of a Domain-Swapped Serpin Dimer 2008-04-25 2008-10-21 Yamasaki, M.,Li, W.,Johnson, D.J.,Huntington, J.A. Crystal structure of a stable dimer reveals the molecular basis of serpin polymerization Nature 2008 455 1255 1258 2VZG 18940607 Crystal structure of the C-terminal calponin homology domain of alpha- parvin in complex with paxillin LD2 motif 2008-08-01 2008-10-28 Lorenz, S.,Vakonakis, I.,Lowe, E.D.,Campbell, I.D.,Noble, M.E.,Hoellerer, M.K. Structural analysis of the interactions between paxillin LD motifs and alpha-parvin. Structure 2008 16 1521 1531 2W1B 19023693 The structure of the efflux pump AcrB in complex with bile acid 2008-10-17 2008-12-09 Drew, D.,Klepsch, M.M.,Newstead, S.,Flaig, R.,De Gier, J.W.,Iwata, S.,Beis, K. The Structure of the Efflux Pump Acrb in Complex with Bile Acid. Mol.Membr.Biol. 2008 25 677 0 3E4U 19052359 Crystal Structure of the Wild-Type Human BCL6 BTB/POZ Domain 2008-08-12 2008-12-09 Stead, M.A.,Rosbrook, G.O.,Hadden, J.M.,Trinh, C.H.,Carr, S.B.,Wright, S.C. Structure of the wild-type human BCL6 POZ domain. Acta Crystallogr.,Sect.F 2008 64 1101 1104 2W59 19115948 STRUCTURE OF AN AVIAN IGY-FC 3-4 FRAGMENT 2008-12-08 2009-01-13 Taylor, A.I.,Fabiane, S.M.,Sutton, B.J.,Calvert, R.A. The Crystal Structure of an Avian Igy-Fc Fragment Reveals Conservation with Both Mammalian Igg and Ige. Biochemistry 2009 48 558 0 2W6A 19136011 X-ray Structure of the Dimeric GIT1 Coiled-Coil Domain 2008-12-17 2009-01-20 Schlenker, O.,Rittinger, K. Structures of Dimeric Git1 and Trimeric Beta-Pix and Implications for Git-Pix Complex Assembly. J.Mol.Biol. 2009 386 280 0 2W6B 19136011 Crystal Structure of the Trimeric beta-PIX Coiled-Coil Domain 2008-12-17 2009-01-20 Schlenker, O.,Rittinger, K. Structures of Dimeric Git1 and Trimeric Beta-Pix and Implications for Git-Pix Complex Assembly. J.Mol.Biol. 2009 386 280 0 2W3O 19155274 Crystal structure of the human PNKP FHA domain in complex with an XRCC1-derived phosphopeptide 2008-11-13 2009-02-03 Ali, A.A.E.,Jukes, R.M.,Pearl, L.H.,Oliver, A.W. Specific Recognition of a Multiply Phosphorylated Motif in the DNA Repair Scaffold Xrcc1 by the Fha Domain of Human Pnk. Nucleic Acids Res. 2009 37 1701 0 2W5R 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. Structure-Based Mechanism of Lipoteichoic Acid Synthesis by Staphylococcus Aureus Ltas. Proc.Natl.Acad.Sci.USA 2009 106 1584 0 2VUQ 19284994 Crystal structure of a human tRNAGly acceptor stem microhelix (derived from the gene sequence DG9990) at 1.18 Angstroem resolution 2008-05-29 2009-03-10 Eichert, A.,Perbandt, M.,Schreiber, A.,Fuerste, J.P.,Betzel, C.,Erdmann, V.A.,Foerster, C. Crystal Structure of the Human Trnagly Microhelix Isoacceptor G9990 at 1.18 A Resolution Biochem.Biophys.Res.Commun. 2009 380 503 0 2WA0 26910052 Crystal structure of the human MAGEA4 2009-01-31 2009-03-10 Newman, J.A.,Cooper, C.D.O.,Roos, A.K.,Aitkenhead, H.,Oppermann, U.C.T.,Cho, H.J.,Osman, R.,Gileadi, O. Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding. Plos One 2016 11 48762 0 3GP0 Crystal Structure of Human Mitogen Activated Protein Kinase 11 (p38 beta) in complex with Nilotinib 2009-03-20 2009-04-07 Filippakopoulos, P.,Barr, A.,Fedorov, O.,Keates, T.,Soundararajan, M.,Elkins, J.,Salah, E.,Burgess-Brown, N.,Ugochukwu, E.,Pike, A.C.W.,Muniz, J.,Roos, A.,Chaikuad, A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal Structure of Human Mitogen Activated Protein Kinase 11 (p38 beta) in complex with Nilotinib To be Published 0 0 0 0 2WGL Crystal structure of Helicobactor pylori UreF 2009-04-21 2009-05-26 Fong, Y.H.,Chen, Y.W.,Wong, K.B. Crystal Structure of H. Pylori Uref To be Published 0 0 0 0 3GX9 19405065 Structure of morphinone reductase N189A mutant in complex with tetrahydroNAD 2009-04-02 2009-05-26 Pudney, C.R.,McGrory, T.,Lafite, P.,Pang, J.,Hay, S.,Leys, D.,Sutcliffe, M.J.,Scrutton, N.S. Parallel Pathways and Free-Energy Landscapes for Enzymatic Hydride Transfer Probed by Hydrostatic Pressure Chembiochem 2009 10 1379 1384 3HOF Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution 2009-06-02 2009-06-16 Crawley, L.,Barker, J.,Cheng, R.K.Y.,Wood, M.,Felicetti, B. Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution To be Published 0 0 0 0 3HPG 19609359 Visna virus integrase (residues 1-219) in complex with LEDGF IBD: examples of open integrase dimer-dimer interfaces 2009-06-04 2009-07-28 Hare, S.,Di Nunzio, F.,Labeja, A.,Wang, J.,Engelman, A.,Cherepanov, P. Structural basis for functional tetramerization of lentiviral integrase Plos Pathog. 2009 5 0 0 2WC5 19371749 Structure of BMori GOBP2 (General Odorant Binding Protein 2) 2009-03-09 2009-08-11 Zhou, J.-J.,Robertson, G.,He, X.,Dufour, S.,Hooper, A.M.,Pickett, J.A.,Keep, N.H.,Field, L.M. 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J.Mol.Biol. 2009 389 529 0 2WJ5 19646995 Rat alpha crystallin domain 2009-05-22 2009-08-11 Bagneris, C.,Bateman, O.A.,Naylor, C.E.,Cronin, N.,Boelens, W.C.,Keep, N.H.,Slingsby, C. Crystal Structures of Alpha-Crystallin Domain Dimers of Alphab-Crystallin and Hsp20. J.Mol.Biol. 2009 392 1242 0 2WN5 19692332 Structural Basis for Substrate Recognition in the Enzymatic Component of ADP-ribosyltransferase Toxin CDTa from Clostridium difficile 2009-07-07 2009-08-18 Sundriyal, A.,Roberts, A.K.,Shone, C.C.,Acharya, K.R. Structural Basis for Substrate Recognition in the Enzymatic Component of Adp-Ribosyltransferase Toxin Cdta from Clostridium Difficile. J.Biol.Chem. 2009 284 28713 0 2WN8 19692332 Structural Basis for Substrate Recognition in the Enzymatic Component of ADP-ribosyltransferase Toxin CDTa from Clostridium difficile 2009-07-07 2009-08-18 Sundriyal, A.,Roberts, A.K.,Shone, C.C.,Acharya, K.R. Structural Basis for Substrate Recognition in the Enzymatic Component of Adp-Ribosyltransferase Toxin Cdta from Clostridium Difficile. J.Biol.Chem. 2009 284 28713 0 3IIW 19767730 Crystal structure of Eed in complex with a trimethylated histone H3K27 peptide 2009-08-03 2009-09-15 Margueron, R.,Justin, N.,Ohno, K.,Sharpe, M.L.,Son, J.,Drury, W.J.,Voigt, P.,Martin, S.R.,Taylor, W.R.,De Marco, V.,Pirrotta, V.,Reinberg, D.,Gamblin, S.J. Role of the polycomb protein EED in the propagation of repressive histone marks. Nature 2009 461 762 767 2WMO 19745154 Structure of the complex between DOCK9 and Cdc42. 2009-07-02 2009-09-22 Yang, J.,Zhang, Z.,Roe, S.M.,Marshall, C.J.,Barford, D. Activation of Rho Gtpases by Dock Exchange Factors is Mediated by a Nucleotide Sensor. Science 2009 325 1398 0 3IR3 Crystal structure of human 3-hydroxyacyl-thioester dehydratase 2 (HTD2) 2009-08-21 2009-09-22 Ugochukwu, E.,Cocking, R.,Burgess-Brown, N.,Pilka, E.,Kavanagh, K.L.,Oppermann, U. Crystal structure of human 3-hydroxyacyl-thioester dehydratase 2 (HTD2) To be Published 0 0 0 0 3H98 19500983 Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative 2009-04-30 2009-10-13 Wang, G.,Lei, H.,Wang, X.,Das, D.,Hong, J.,Mackinnon, C.H.,Coulter, T.S.,Montalbetti, C.A.,Mears, R.,Gai, X.,Bailey, S.E.,Ruhrmund, D.,Hooi, L.,Misialek, S.,Rajagopalan, P.T.,Cheng, R.K.,Barker, J.J.,Felicetti, B.,Schonfeld, D.L.,Stoycheva, A.,Buckman, B.O.,Kossen, K.,Seiwert, S.D.,Beigelman, L. HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives. Bioorg.Med.Chem.Lett. 2009 19 4480 4483 3I0M 19804756 Structure of the S. pombe Nbs1 FHA/BRCT-repeat domain 2009-06-25 2009-10-13 Lloyd, J.,Chapman, J.R.,Clapperton, J.A.,Haire, L.F.,Hartsuiker, E.,Li, J.,Carr, A.M.,Jackson, S.P.,Smerdon, S.J. 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J.Mol.Biol. 2010 396 893 907 2WJ3 20080731 CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER NITROGUAJACOLICUS RU61A 2009-05-20 2010-01-26 Steiner, R.A.,Janssen, H.J.,Roversi, P.,Oakley, A.J.,Fetzner, S. Structural Basis for Cofactor-Independent Dioxygenation of N-Heteroaromatic Compounds at the {Alpha}/{Beta}-Hydrolase Fold. Proc.Natl.Acad.Sci.USA 2010 107 657 0 2WJ4 20080731 CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER NITROGUAJACOLICUS RU61A ANAEROBICALLY COMPLEXED WITH ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4-OXOQUINALDINE 2009-05-20 2010-01-26 Steiner, R.A.,Janssen, H.J.,Roversi, P.,Oakley, A.J.,Fetzner, S. Structural Basis for Cofactor-Independent Dioxygenation of N-Heteroaromatic Compounds at the {Alpha}/{Beta}-Hydrolase Fold. 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Structure of the Extracellular Domain of Human Ramp2 To be Published 0 0 0 0 2Y33 21601578 S-nitrosylated PHD2 (GSNO soaked) in complex with Zn(II) and UN9 2010-12-18 2010-12-29 Chowdhury, R.,Flashman, E.,Mecinovic, J.,Kramer, H.B.,Kessler, B.M.,Frapart, Y.M.,Boucher, J.-L.,Clifton, I.J.,McDonough, M.A.,Schofield, C.J. Studies on the Reaction of Nitric Oxide with the Hypoxia-Inducible Factor Prolyl Hydroxylase Domain 2 (Egln1) J.Mol.Biol. 2011 410 268 279 2XDB 21240270 A processed non-coding RNA regulates a bacterial antiviral system 2010-04-30 2011-01-12 Blower, T.R.,Pei, X.Y.,Short, F.L.,Fineran, P.C.,Humphreys, D.P.,Luisi, B.F.,Salmond, G.P.C. A Processed Noncoding RNA Regulates an Altruistic Bacterial Antiviral System. Nat.Struct.Mol.Biol. 2011 18 185 0 2XOX 21206018 Crystal structure of pteridine reductase (PTR1) from Leishmania donovani 2010-08-24 2011-01-12 Barrack, K.L.,Tulloch, L.B.,Burke, L.A.,Fyfe, P.K.,Hunter, W.N. 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Proc.Natl.Acad.Sci.USA 2011 108 1320 1325 2XZZ Crystal structure of the human transglutaminase 1 beta-barrel domain 2010-11-30 2011-01-26 Vollmar, M.,Krysztofinska, E.,Krojer, T.,Yue, W.W.,Cooper, C.,Kavanagh, K.,Allerston, C.,Chaikuad, A.,von Delft, F.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Bountra, C.,Oppermann, U. Crystal Structure of the Human Transglutaminase 1 Beta-Barrel Domain To be Published 0 0 0 0 2Y4F X-ray crystallographic structure of E. coli heme-EfeB 2011-01-05 2011-01-26 Bamford, V.A.,Andrews, S.C.,Watson, K.A. Efeb, the Peroxidase Component of the Efeuob Bacterial Fe(II) Transport System, Also Shows Novel Removal of Iron from Heme To be Published 0 0 0 0 2XJH 21254756 Structure and Copper-binding Properties of Methanobactins from Methylosinus trichosporium OB3b 2010-07-06 2011-02-02 El Ghazouani, A.,Basle, A.,Firbank, S.J.,Knapp, C.W.,Gray, J.,Graham, D.W.,Dennison, C. Copper-Binding Properties and Structures of Methanobactins from Methylosinus Trichosporium Ob3B. 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PCNA directs type 2 RNase H activity on DNA replication and repair substrates. Nucleic Acids Res. 2011 39 3652 3666 2Y8K 21378160 Structure of CtGH5-CBM6, an arabinoxylan-specific xylanase. 2011-02-07 2011-02-16 Correia, M.A.,Mazumder, K.,Bras, J.L.,Firbank, S.J.,Zhu, Y.,Lewis, R.J.,York, W.S.,Fontes, C.M.,Gilbert, H.J. Structure and Function of an Arabinoxylan-Specific Xylanase. J.Biol.Chem. 2011 286 22510 0 3MIJ 21291211 Crystal structure of a telomeric RNA G-quadruplex complexed with an acridine-based ligand. 2010-04-10 2011-02-16 Collie, G.W.,Sparapani, S.,Parkinson, G.N.,Neidle, S. Structural basis of telomeric RNA quadruplex-acridine ligand recognition. J.Am.Chem.Soc. 2011 133 2721 2728 2Y9R Crystal structure of the M10 domain of Titin 2011-02-16 2011-03-02 Pernigo, S.,Fukuzawa, A.,Gautel, M.,Steiner, R.A. 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Science 2011 332 484 0 2YD9 21454754 Crystal structure of the N-terminal Ig1-3 module of Human Receptor Protein Tyrosine Phosphatase Sigma 2011-03-18 2011-04-13 Coles, C.H.,Shen, Y.,Tenney, A.P.,Siebold, C.,Sutton, G.C.,Lu, W.,Gallagher, J.T.,Jones, E.Y.,Flanagan, J.G.,Aricescu, A.R. Proteoglycan-Specific Molecular Switch for Rptp Sigma Clustering and Neuronal Extension. Science 2011 332 484 0 2YF0 Human Myotubularin related protein 6 (MTMR6) 2011-03-31 2011-04-13 Moche, M.,Tresaugues, L.,Arrowsmith, C.H.,Berglund, H.,Bountra, C.,Collins, R.,Edwards, A.M.,Flodin, S.,Flores, A.,Graslund, S.,Hammarstrom, M.,Johansson, I.,Karlberg, T.,Kotenyova, T.,Kouznetsova, E.,Nyman, T.,Persson, C.,Schuler, H.,Schutz, P.,Siponen, M.I.,Thorsell, A.G.,Vandenberg, S.,Wahlberg, E.,Weigelt, J.,Welin, M.,Nordlund, P. Crystal Structure of Human Mtmr6 To be Published 0 0 0 0 3QWM Crystal Structure of GEP100, the plextrin homology domain of IQ motif and SEC7 domain-containing protein 1 isoform a 2011-02-28 2011-04-13 Filippakopoulos, P.,Picaud, S.,Felletar, I.,Feller, S.,Janning, M.,Sabe, H.,Krojer, T.,Chaikuad, A.,Allerston, C.,von Delft, F.,Bountra, C.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Knapp, S. Crystal Structure of GEP100, the plextrin homology domain of IQ motif and SEC7 domain-containing protein 1 isoform a to be published 0 0 0 0 2XLL 21544308 The crystal structure of bilirubin oxidase from Myrothecium verrucaria 2010-07-21 2011-04-20 Cracknell, J.A.,Mcnamara, T.P.,Lowe, E.D.,Blanford, C.F. Bilirubin Oxidase from Myrothecium Verrucaria: X- Ray Determination of the Complete Crystal Structure and a Rational Surface Modification for Enhanced Electrocatalytic O(2) Reduction. 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Proc.Natl.Acad.Sci.USA 2011 108 15174 15178 3OD4 Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor 2010-08-10 2011-07-06 King, O.N.F.,Bashford-Rogers, R.,Maloney, D.J.,Jadhav, A.,Heightman, T.D.,Simeonov, A.,Clifton, I.J.,McDonough, M.A.,Schofield, C.J. Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor To be Published 0 0 0 0 3Q6V 21762699 Crystal Structure of Serratia fonticola Sfh-I: glycerol complex 2011-01-03 2011-07-13 Fonseca, F.,Bromley, E.H.,Saavedra, M.J.,Correia, A.,Spencer, J. Crystal structure of Serratia fonticola Sfh-I: activation of the nucleophile in mono-zinc metallo-beta-lactamases. J.Mol.Biol. 2011 411 951 959 3SD9 Crystal structure of serratia fonticola SFH-I: Source of the nucleophile in the catalytic mechanism of mono-zinc metallo-beta-lactamases 2011-06-08 2011-07-13 Fonseca, F.,Bromley, E.H.C.,Saavedra, M.J.,Correia, A.,Spencer, J. 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Nature 2011 477 616 620 3T7L Crystal structure of the FYVE domain of endofin (ZFYVE16) at 1.1A resolution 2011-07-30 2011-08-31 Chaikuad, A.,Williams, E.,Guo, K.,Sanvitale, C.,Berridge, G.,Krojer, T.,Muniz, J.R.C.,Canning, P.,Phillips, C.,Shrestha, A.,von Delft, F.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A.,Structural Genomics Consortium (SGC) Crystal structure of the FYVE domain of endofin (ZFYVE16) at 1.1A resolution To be Published 0 0 0 0 3ZYQ Crystal structure of the tandem VHS and FYVE domains of Hepatocyte growth factor-regulated tyrosine kinase substrate (HGS-Hrs) at 1.48 A resolution 2011-08-24 2011-09-07 Muniz, J.R.C.,Ayinampudi, V.,Shrestha, L.,Krojer, T.,Vollmar, M.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Bullock, A. 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J.Mol.Biol. 2016 428 554 560 5CTU 26786695 Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment 2015-07-24 2016-02-03 Mesleh, M.F.,Cross, J.B.,Zhang, J.,Kahmann, J.,Andersen, O.A.,Barker, J.,Cheng, R.K.,Felicetti, B.,Wood, M.,Hadfield, A.T.,Scheich, C.,Moy, T.I.,Yang, Q.,Shotwell, J.,Nguyen, K.,Lippa, B.,Dolle, R.,Ryan, M.D. Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett. 2016 26 1314 1318 5DL6 26805524 Crystal structure of Acinetobacter baumannii OccAB2 2015-09-04 2016-02-03 Zahn, M.,Bhamidimarri, S.P.,Basle, A.,Winterhalter, M.,van den Berg, B. Structural Insights into Outer Membrane Permeability of Acinetobacter baumannii. Structure 2016 24 221 231 5DL7 26805524 Crystal structure of Acinetobacter baumannii OccAB3 2015-09-04 2016-02-03 Zahn, M.,Bhamidimarri, S.P.,Basle, A.,Winterhalter, M.,van den Berg, B. Structural Insights into Outer Membrane Permeability of Acinetobacter baumannii. Structure 2016 24 221 231 5EZG 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 22 at 1.84A resolution 2015-11-26 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5EZH 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution 2015-11-26 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5F04 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A resolution 2015-11-27 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5F08 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A resolution 2015-11-27 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5F0C 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution 2015-11-27 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5F0F 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution 2015-11-27 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5F0H 26806381 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A resolution 2015-11-27 2016-02-03 Nikiforov, P.O.,Surade, S.,Blaszczyk, M.,Delorme, V.,Brodin, P.,Baulard, A.R.,Blundell, T.L.,Abell, C. A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters. Org.Biomol.Chem. 2016 14 2318 2326 5FHQ 26797714 Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC) 2015-12-22 2016-02-03 Law, B.J.,Bennett, M.R.,Thompson, M.L.,Levy, C.,Shepherd, S.A.,Leys, D.,Micklefield, J. Effects of Active-Site Modification and Quaternary Structure on the Regioselectivity of Catechol-O-Methyltransferase. Angew.Chem.Int.Ed.Engl. 2016 55 2683 2687 5A2S 26819662 Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors 2015-05-22 2016-02-10 Luckhurst, C.A.,Breccia, P.,Stott, A.J.,Aziz, O.,Birch, H.L.,Burli, R.W.,Hughes, S.J.,Jarvis, R.E.,Lamers, M.,Leonard, P.M.,Matthews, K.L.,Mcallister, G.,Pollack, S.,Saville-Stones, E.,Wishart, G.,Yates, D.,Dominguez, C. Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors. Acs Med.Chem.Lett. 2016 7 34 0 5AEG 26878550 A bacterial protein structure in glycoside hydrolase family 31. 2015-08-30 2016-02-10 Speciale, G.,Jin, Y.,Davies, G.J.,Williams, S.J.,Goddard-Borger, E.D. Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids. Nat.Chem.Biol. 2016 12 215 0 5HNS 26846330 Structure of glycosylated NPC1 luminal domain C 2016-01-18 2016-02-10 Zhao, Y.,Ren, J.,Harlos, K.,Stuart, D.I. Structure of glycosylated NPC1 luminal domain C reveals insights into NPC2 and Ebola virus interactions. Febs Lett. 2016 590 605 612 4X1V Crystal structure of the 2nd SH3 domain from human CD2AP (CMS) in complex with a proline-rich peptide (aa 76-91) from human ARAP1 2014-11-25 2016-02-17 Rouka, E.,Feller, S.M.,Simister, P.C. Crystal structure of the 2nd SH3 domain from human CD2AP (CMS) in complex with a proline-rich peptide (aa 76-91) from human ARAP1 to be published 0 0 0 0 4X1V Crystal structure of the 2nd SH3 domain from human CD2AP (CMS) in complex with a proline-rich peptide (aa 76-91) from human ARAP1 2014-11-25 2016-02-17 Rouka, E.,Feller, S.M.,Simister, P.C. Crystal structure of the 2nd SH3 domain from human CD2AP (CMS) in complex with a proline-rich peptide (aa 76-91) from human ARAP1 to be published 0 0 0 0 5FOO 26790390 6-phospho-beta-glucosidase 2015-11-24 2016-02-17 Kwan, D.H.,Jin, Y.,Jiang, J.,Chen, H.,Kotzler, M.P.,Overkleeft, H.S.,Davies, G.J.,Withers, S.G. Chemoenzymatic Synthesis of 6-Phospho-Cyclophellitol as a Novel Probe of 6-Phospho-Beta-Glucosidases. FEBS Lett. 2016 590 461 0 5FRM 26808478 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ384 (compound 4a) 2015-12-18 2016-02-17 Zhao, X.Z.,Smith, S.J.,Maskell, D.P.,Metifiot, M.,Pye, V.E.,Fesen, K.,Marchand, C.,Pommier, Y.,Cherepanov, P.,Hughes, S.H.,Burke, T.R.J. HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases. Acs Chem.Biol. 2016 11 1074 0 5FRN 26808478 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ419 (compound 4c) 2015-12-18 2016-02-17 Zhao, X.Z.,Smith, S.J.,Maskell, D.P.,Metifiot, M.,Pye, V.E.,Fesen, K.,Marchand, C.,Pommier, Y.,Cherepanov, P.,Hughes, S.H.,Burke, T.R.J. HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases. Acs Chem.Biol. 2016 11 1074 0 5FRO 26808478 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ446 (compound 4f) 2015-12-18 2016-02-17 Zhao, X.Z.,Smith, S.J.,Maskell, D.P.,Metifiot, M.,Pye, V.E.,Fesen, K.,Marchand, C.,Pommier, Y.,Cherepanov, P.,Hughes, S.H.,Burke, T.R.J. HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases. Acs Chem.Biol. 2016 11 1074 0 5FTA 28963344 Crystal structure of the N-terminal BTB domain of human KCTD10 2016-01-12 2016-02-17 Pinkas, D.M.,Sanvitale, C.E.,Bufton, J.C.,Sorrell, F.J.,Solcan, N.,Chalk, R.,Doutch, J.,Bullock, A.N. Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases. Biochem. J. 2017 474 3747 3761 5FVD 26880565 Human metapneumovirus N0-P complex 2016-02-05 2016-02-24 Renner, M.,Bertinelli, M.,Leyrat, C.,Paesen, G.C.,Saraiva de Oliveira, L.F.,Huiskonen, J.T.,Grimes, J.M. Nucleocapsid assembly in pneumoviruses is regulated by conformational switching of the N protein. Elife 2016 5 0 0 4YBA The structure of the C.Kpn2I controller protein 2015-02-18 2016-03-02 Shevtsov, M.B.,Swiderska, A.,Martin, R.N.,McGeehan, G.E.,Kneale, G. The structure of the C.kpn2I controller protein To Be Published 0 0 0 0 5AGC 27036862 Crystallographic forms of the Vps75 tetramer 2015-01-29 2016-03-02 Hammond, C.M.,Sundaramoorthy, R.,Larance, M.,Lamond, A.,Stevens, M.A.,El-Mkami, H.,Norman, D.G.,Owen-Hughes, T. The Histone Chaperone Vps75 Forms Multiple Oligomeric Assemblies Capable of Mediating Exchange between Histone H3-H4 Tetramers and Asf1-H3-H4 Complexes. Nucleic Acids Res. 2016 44 6157 0 5C9J 26884207 Human CD1c with ligands in A' and F' channel 2015-06-27 2016-03-02 Mansour, S.,Tocheva, A.S.,Cave-Ayland, C.,Machelett, M.M.,Sander, B.,Lissin, N.M.,Molloy, P.E.,Baird, M.S.,Stubs, G.,Schroder, N.W.,Schumann, R.R.,Rademann, J.,Postle, A.D.,Jakobsen, B.K.,Marshall, B.G.,Gosain, R.,Elkington, P.T.,Elliott, T.,Skylaris, C.K.,Essex, J.W.,Tews, I.,Gadola, S.D. Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells. Proc.Natl.Acad.Sci.USA 2016 113 0 0 5FV0 27130157 The cytoplasmic domain of EssC 2016-02-01 2016-03-02 Zoltner, M.,Ng, W.M.,Money, J.J.,Fyfe, P.K.,Kneuper, H.,Palmer, T.,Hunter, W.N. EssC: domain structures inform on the elusive translocation channel in the Type VII secretion system. Biochem. J. 2016 473 1941 1952 5HMJ 26919531 Re-refinement of 4xan: hen lysozyme with carboplatin in sodium bromide solution 2016-01-16 2016-03-02 Tanley, S.W.,Schreurs, A.M.,Kroon-Batenburg, L.M.,Helliwell, J.R. Re-refinement of 4xan: hen egg-white lysozyme with carboplatin in sodium bromide solution. Acta Crystallogr F Struct Biol 2016 72 251 252 5HQ0 25864384 Ternary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor 2016-01-21 2016-03-02 Brown, N.R.,Korolchuk, S.,Martin, M.P.,Stanley, W.A.,Moukhametzianov, R.,Noble, M.E.,Endicott, J.A. CDK1 structures reveal conserved and unique features of the essential cell cycle CDK. Nat Commun 2015 6 6769 0 5FV9 27071848 Crystal structure of GalNAc-T2 in complex with compound 16d 2016-02-03 2016-03-09 Ghirardello, M.,De Las Rivas, M.,Lacetera, A.,Delso, I.,Lira-Navarrete, E.,Tejero, T.,Martin-Santamaria, S.,Hurtado-Guerrero, R.,Merino, P. Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates. Chemistry 2016 22 7215 0 5DBV 26899032 Structure of a C269A mutant of propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment 2015-08-22 2016-03-16 Tuck, L.R.,Altenbach, K.,Ang, T.F.,Crawshaw, A.D.,Campopiano, D.J.,Clarke, D.J.,Marles-Wright, J. Insight into Coenzyme A cofactor binding and the mechanism of acyl-transfer in an acylating aldehyde dehydrogenase from Clostridium phytofermentans. Sci Rep 2016 6 22108 22108 5DRU 26899032 Structure of His387Ala mutant of the propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment 2015-09-16 2016-03-16 Tuck, L.R.,Altenbach, K.,Ang, T.F.,Crawshaw, A.D.,Campopiano, D.J.,Clarke, D.J.,Marles-Wright, J. Insight into Coenzyme A cofactor binding and the mechanism of acyl-transfer in an acylating aldehyde dehydrogenase from Clostridium phytofermentans. Sci Rep 2016 6 22108 22108 5FY8 Crystal structure of human JMJD2A in complex with D-threo-isocitrate 2016-03-04 2016-03-16 Nowak, R.,Kopec, J.,Johansson, C.,Szykowska, A.,von Delft, F.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.,Oppermann, U. Crystal Structure of Human Jmjd2A in Complex with D-Threo-Isocitrate To be Published 0 0 0 0 5FYC Crystal structure of human JMJD2A in complex with succinate 2016-03-07 2016-03-16 Nowak, R.,Kopec, J.,Johansson, C.,Szykowska, A.,von Delft, F.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.,Oppermann, U. Crystal Structure of Human Jmjd2A in Complex with Succinate To be Published 0 0 0 0 5FYI Crystal structure of human JMJD2A in complex with pyruvate 2016-03-07 2016-03-16 Nowak, R.,Kopec, J.,Johansson, C.,Szykowska, A.,von Delft, F.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.,Oppermann, U. Crystal Structure of Human Jmjd2A in Complex with Pyruvate To be Published 0 0 0 0 5FYM Crystal structure of JmjC domain of human histone demethylase UTY in complex with D-2-hydroxyglutarate 2016-03-08 2016-03-16 Nowak, R.,Krojer, T.,Johansson, C.,Gileadi, C.,Kupinska, K.,von Delft, F.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.,Oppermann, U. Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with D-2- Hydroxyglutarate To be Published 0 0 0 0 5ANQ 26971619 inhibitors of JumonjiC domain-containing histone demethylases 2015-09-07 2016-03-23 Roatsch, M.,Robaa, D.,Pippel, M.,Nettleship, J.E.,Reddivari, Y.,Bird, L.E.,Hoffmann, I.,Franz, H.,Owens, R.J.,Schole, R.,Flaig, R.,Sippl, W.,Jung, M. Substituted 2-(2-Aminopyrimidin-4-Yl)Pyridine-4-Carboxylates as Potent Inhibitors of Jumonjic Domain-Containing Histone Demethylases. Fut.Med.Chem. 2016 8 1553 0 5FYH Crystal structure of human JMJD2A in complex with fumarate 2016-03-07 2016-03-23 Nowak, R.,Kopec, J.,Johansson, C.,Szykowska, A.,von Delft, F.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.,Oppermann, U. Crystal Structure of Human Jmjd2A in Complex with Fumarate To be Published 0 0 0 0 5FYY Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 3-pyridin-3-ylaniline (N05798a) (ligand modelled based on PANDDA event map) 2016-03-10 2016-03-23 Nowak, R.,Krojer, T.,Johansson, C.,Gileadi, C.,Kupinska, K.,Strain-Damerell, C.,Szykowska, A.,von Delft, F.,Burgess-Brown, N.A.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.M.,Oppermann, U. Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N05798A To be Published 0 0 0 0 5I5X 26938474 X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR. 2016-02-15 2016-03-23 Borthwick, J.A.,Ancellin, N.,Bertrand, S.M.,Bingham, R.P.,Carter, P.S.,Chung, C.W.,Churcher, I.,Dodic, N.,Fournier, C.,Francis, P.L.,Hobbs, A.,Jamieson, C.,Pickett, S.D.,Smith, S.E.,Somers, D.O.,Spitzfaden, C.,Suckling, C.J.,Young, R.J. Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening. J.Med.Chem. 2016 59 2452 2467 5IQK 27431213 Rm3 metallo-beta-lactamase 2016-03-10 2016-03-23 Salimraj, R.,Zhang, L.,Hinchliffe, P.,Wellington, E.M.,Brem, J.,Schofield, C.J.,Gaze, W.H.,Spencer, J. Structural and Biochemical Characterization of Rm3, a Subclass B3 Metallo-beta-Lactamase Identified from a Functional Metagenomic Study. Antimicrob.Agents Chemother. 2016 60 5828 5840 5FLF 26992226 DISEASE LINKED MUTATION IN FGFR 2015-10-26 2016-03-30 Patani, H.,Bunney, T.D.,Thiyagarajan, N.,Norman, R.A.,Ogg, D.,Breed, J.,Ashford, P.,Potterton, A.,Edwards, M.,Williams, S.V.,Thomson, G.S.,Pang, C.S.,Knowles, M.A.,Breeze, A.L.,Orengo, C.,Phillips, C.,Katan, M. Landscape of Activating Cancer Mutations in Fgfr Kinases and Their Differential Responses to Inhibitors in Clinical Use. Oncotarget 2016 7 24252 0 5FOU 26992456 HUMANISED MONOMERIC RADA IN COMPLEX WITH FHPA TETRAPEPTIDE 2015-11-26 2016-03-30 Scott, D.E.,Marsh, M.,Blundell, T.L.,Abell, C.,Hyvonen, M. Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett. 2016 590 1094 0 5FZA Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine (N10072a) (ligand modelled based on PANDDA event map) 2016-03-12 2016-03-30 Nowak, R.,Krojer, T.,Pearce, N.,Johansson, C.,Gileadi, C.,Kupinska, K.,Strain-Damerell, C.,Szykowska, A.,Burgess-Brown, N.A.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.M.,von Delft, F.,Brennan, P.E.,Oppermann, U. Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) To be Published 0 0 0 0 5EOD 27006387 Human Plasma Coagulation FXI with peptide LP2 2015-11-10 2016-04-06 Wong, S.S.,stergaard, S.,Hall, G.,Li, C.,Williams, P.M.,Stennicke, H.,Emsley, J. A novel DFP tripeptide motif interacts with the coagulation factor XI apple 2 domain. Blood 2016 127 2915 2923 5FWH 27130157 N-terminal FHA domain from EssC a component of the bacterial Type VII secretion apparatus 2016-02-17 2016-04-06 Zoltner, M.,Ng, W.M.A.V.,Money, J.J.,Fyfe, P.K.,Kneuper, H.,Palmer, T.,Hunter, W.N. Essc: Domain Structures Inform on the Elusive Translocation Channel in the Type Vii Secretion System. Biochem.J. 2016 473 1941 0 5I25 27006387 human recombinant coagulation FXI in complex with a peptide derived from human high molecular weight kininogen (HKP) 2016-02-08 2016-04-06 Wong, S.S.,stergaard, S.,Hall, G.,Li, C.,Williams, P.M.,Stennicke, H.,Emsley, J. A novel DFP tripeptide motif interacts with the coagulation factor XI apple 2 domain. Blood 2016 127 2915 2923 5IBD 27002486 Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a 2016-02-22 2016-04-06 Kavanagh, M.E.,Coyne, A.G.,McLean, K.J.,James, G.G.,Levy, C.W.,Marino, L.B.,de Carvalho, L.P.,Chan, D.S.,Hudson, S.A.,Surade, S.,Leys, D.,Munro, A.W.,Abell, C. Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors. J.Med.Chem. 2016 59 3272 3302 5IBF 27002486 Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a 2016-02-22 2016-04-06 Kavanagh, M.E.,Coyne, A.G.,McLean, K.J.,James, G.G.,Levy, C.W.,Marino, L.B.,de Carvalho, L.P.,Chan, D.S.,Hudson, S.A.,Surade, S.,Leys, D.,Munro, A.W.,Abell, C. Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors. J.Med.Chem. 2016 59 3272 3302 4UFN 27049844 Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1 2015-03-17 2016-04-13 Bauer, P.,Carlsson, A.J.,Amrein, B.A.,Dobritzsch, D.,Widersten, M.,Kamerlin, S.C.L. Conformational Diversity and Enantioconvergence in Potato Epoxide Hydrolase 1. Org.Biomol.Chem. 2016 14 5639 0 4UFO 27383542 Laboratory evolved variant R-C1B1D33E6 of potato epoxide hydrolase StEH1 2015-03-17 2016-04-13 Janfalk Carlsson, A.,Bauer, P.,Dobritzsch, D.,Nilsson, M.,Kamerlin, S.C.,Widersten, M. Laboratory Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis. Chembiochem 2016 17 1693 0 4YZR Bacillus subtilis 168 Bacillaene Polyketide Synthase (PKS) Cytochrome P450 PksS 2015-03-25 2016-04-13 Race, P.R.,Zulkepli, A.Z.,Anderson, R.J.L. Bacillus subtilis 168 Bacillaene Polyketide Synthase (PKS) Cytochrome P450 PksS To Be Published 0 0 0 0 5AEJ 27036124 Crystal structure of human Gremlin-1 2015-08-31 2016-04-13 Kisonaite, M.,Wang, X.,Hyvonen, M. Structure of Gremlin-1 and Analysis of its Interaction with Bmp-2. 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Angew.Chem.Int.Ed.Engl. 2016 55 9596 9600 5EKV 27592390 Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. 2015-11-04 2016-09-07 Soukarieh, F.,Nowicki, M.W.,Bastide, A.,Poyry, T.,Jones, C.,Dudek, K.,Patwardhan, G.,Meullenet, F.,Oldham, N.J.,Walkinshaw, M.D.,Willis, A.E.,Fischer, P.M. Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation. Eur.J.Med.Chem. 2016 124 200 217 5J78 27571338 Crystal structure of an Acetylating Aldehyde Dehydrogenase from Geobacillus thermoglucosidasius 2016-04-06 2016-09-07 Extance, J.,Danson, M.J.,Crennell, S.J. Structure of an acetylating aldehyde dehydrogenase from the thermophilic ethanologen Geobacillus thermoglucosidasius. Protein Sci. 2016 25 2045 2053 5L6V 27545622 Crystal structure of E. coli ADP-glucose pyrophosphorylase (AGPase) in complex with a negative allosteric regulator adenosine monophosphate (AMP) - AGPase*AMP 2016-05-31 2016-09-07 Cifuente, J.O.,Comino, N.,Madariaga-Marcos, J.,Lopez-Fernandez, S.,Garcia-Alija, M.,Agirre, J.,Albesa-Jove, D.,Guerin, M.E. Structural Basis of Glycogen Biosynthesis Regulation in Bacteria. Structure 2016 24 1613 1622 4Z2C Quinolone(Moxifloxacin)-DNA cleavage complex of gyrase from S. pneumoniae 2015-03-29 2016-09-14 Laponogov, I.,Veselkov, D.A.,Pan, X.-S.,Selvarajah, J.,Crevel, I.M.-T.,Fisher, L.M.,Sanderson, M.R. Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae To Be Published 0 0 0 0 4Z2D Quinolone(Levofloxacin)-DNA cleavage complex of gyrase from S. pneumoniae 2015-03-29 2016-09-14 Laponogov, I.,Veselkov, D.A.,Pan, X.-S.,Selvarajah, J.,Crevel, I.M.-T.,Fisher, L.M.,Sanderson, M.R. Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae To Be Published 0 0 0 0 4Z2E Quinolone(Trovafloxacin)-DNA cleavage complex of gyrase from S. pneumoniae 2015-03-29 2016-09-14 Laponogov, I.,Veselkov, D.A.,Pan, X.-S.,Selvarajah, J.,Crevel, I.M.-T.,Fisher, L.M.,Sanderson, M.R. Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae To Be Published 0 0 0 0 5ARB Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase 2015-09-24 2016-09-14 Sharma, M.,Diaz-Rodriguez, A.,Offen, W.A.,Palm-Espling, M.E.,Pordea, A.,Wormald, M.R.,Mcdonough, M.,Davies, G.J.,Davis, B.G. Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published 0 0 0 0 5ARC Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase 2015-09-24 2016-09-14 Sharma, M.,Diaz-Rodriguez, A.,Offen, W.A.,Palm-Espling, M.E.,Pordea, A.,Wormald, M.R.,Mcdonough, M.,Davies, G.J.,Davis, B.G. Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published 0 0 0 0 5G24 27612581 Type IV-like pilin TTHA1219 from Thermus thermophilus 2016-04-06 2016-09-14 Karuppiah, V.,Thistlethwaite, A.,Derrick, J.P. Structures of Type Iv Pilins from Thermus Thermophilus Demonstrate Similarities with Type II Secretion System Pseudopilins J.Struct.Biol. 2016 196 375 0 5G25 27612581 Type IV-like pilin TTHA1218 from Thermus thermophilus 2016-04-06 2016-09-14 Karuppiah, V.,Thistlethwaite, A.,Derrick, J.P. Structures of Type Iv Pilins from Thermus Thermophilus Demonstrate Similarities with Type II Secretion System Pseudopilins J.Struct.Biol. 2016 196 375 0 5JDD 27683155 Crystal structure of I9-I11 tandem from titin (P212121) 2016-04-16 2016-09-14 Bogomolovas, J.,Fleming, J.R.,Anderson, B.R.,Williams, R.,Lange, S.,Simon, B.,Khan, M.M.,Rudolf, R.,Franke, B.,Bullard, B.,Rigden, D.J.,Granzier, H.,Labeit, S.,Mayans, O. Exploration of pathomechanisms triggered by a single-nucleotide polymorphism in titin's I-band: the cardiomyopathy-linked mutation T2580I. Open Biology 2016 6 0 0 5LIH 27554858 Structure of a peptide-substrate bound to PKCiota core kinase domain 2016-07-14 2016-09-14 Soriano, E.V.,Ivanova, M.E.,Fletcher, G.,Riou, P.,Knowles, P.P.,Barnouin, K.,Purkiss, A.,Kostelecky, B.,Saiu, P.,Linch, M.,Elbediwy, A.,Kjr, S.,O'Reilly, N.,Snijders, A.P.,Parker, P.J.,Thompson, B.J.,McDonald, N.Q. aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization. Dev.Cell 2016 38 384 398 5LMA 27578246 HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR 2016-07-29 2016-09-14 Garton, N.S.,Barker, M.D.,Davis, R.P.,Douault, C.,Hooper-Greenhill, E.,Jones, E.,Lewis, H.D.,Liddle, J.,Lugo, D.,McCleary, S.,Preston, A.G.,Ramirez-Molina, C.,Neu, M.,Shipley, T.J.,Somers, D.O.,Watson, R.J.,Wilson, D.M. Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors. Bioorg.Med.Chem.Lett. 2016 26 4606 4612 5IJU 27722375 Structure of an AA10 Lytic Polysaccharide Monooxygenase from Bacillus amyloliquefaciens with Cu(II) bound 2016-03-02 2016-09-21 Gregory, R.C.,Hemsworth, G.R.,Turkenburg, J.P.,Hart, S.J.,Walton, P.H.,Davies, G.J. Activity, stability and 3-D structure of the Cu(ii) form of a chitin-active lytic polysaccharide monooxygenase from Bacillus amyloliquefaciens. Dalton Trans 2016 45 16904 16912 5J3X 27609087 Structure of c-CBL Y371F 2016-03-31 2016-09-21 Buetow, L.,Tria, G.,Ahmed, S.F.,Hock, A.,Dou, H.,Sibbet, G.J.,Svergun, D.I.,Huang, D.T. Casitas B-lineage lymphoma linker helix mutations found in myeloproliferative neoplasms affect conformation. Bmc Biol. 2016 14 76 76 5LD8 27581223 GSK3011724A cocrystallised with Mycobacterium tuberculosis H37Rv KasA 2016-06-23 2016-09-21 Abrahams, K.A.,Chung, C.W.,Ghidelli-Disse, S.,Rullas, J.,Rebollo-Lopez, M.J.,Gurcha, S.S.,Cox, J.A.,Mendoza, A.,Jimenez-Navarro, E.,Martinez-Martinez, M.S.,Neu, M.,Shillings, A.,Homes, P.,Argyrou, A.,Casanueva, R.,Loman, N.J.,Moynihan, P.J.,Lelievre, J.,Selenski, C.,Axtman, M.,Kremer, L.,Bantscheff, M.,Angulo-Barturen, I.,Izquierdo, M.C.,Cammack, N.C.,Drewes, G.,Ballell, L.,Barros, D.,Besra, G.S.,Bates, R.H. Identification of KasA as the cellular target of an anti-tubercular scaffold. Nat Commun 2016 7 12581 12581 5AD1 28383577 A complex of the synthetic siderophore analogue Fe(III)-8-LICAM with the CeuE periplasmic protein from Campylobacter jejuni 2015-08-19 2016-09-28 Wilde, E.J.,Hughes, A.,Blagova, E.V.,Moroz, O.V.,Thomas, R.P.,Turkenburg, J.P.,Raines, D.J.,Duhme-Klair, A.K.,Wilson, K.S. Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep 2017 7 45941 45941 5AP9 27693248 Controlled lid-opening in Thermomyces lanuginosus lipase - a switch for activity and binding 2015-09-15 2016-09-28 Skjold-Jrgensen, J.,Vind, J.,Moroz, O.V.,Blagova, E.,Bhatia, V.K.,Svendsen, A.,Wilson, K.S.,Bjerrum, M.J. Controlled lid-opening in Thermomyces lanuginosus lipase- An engineered switch for studying lipase function. Biochim. Biophys. Acta 2017 1865 20 27 5DNL 27717128 Crystal structure of IGPD from Pyrococcus furiosus in complex with (S)-C348 2015-09-10 2016-09-28 Bisson, C.,Britton, K.L.,Sedelnikova, S.E.,Rodgers, H.F.,Eadsforth, T.C.,Viner, R.C.,Hawkes, T.R.,Baker, P.J.,Rice, D.W. Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide. Angew.Chem.Int.Ed.Engl. 2016 55 13485 13489 5DS2 29472485 Core domain of the class I small heat-shock protein HSP 18.1 from Pisum sativum 2015-09-16 2016-09-28 Hochberg, G.K.A.,Shepherd, D.A.,Marklund, E.G.,Santhanagoplan, I.,Degiacomi, M.T.,Laganowsky, A.,Allison, T.M.,Basha, E.,Marty, M.T.,Galpin, M.R.,Struwe, W.B.,Baldwin, A.J.,Vierling, E.,Benesch, J.L.P. Structural principles that enable oligomeric small heat-shock protein paralogs to evolve distinct functions. Science 2018 359 930 935 5KBQ 27994749 Pak1 in complex with bis-anilino pyrimidine inhibitor 2016-06-03 2016-09-28 McCoull, W.,Hennessy, E.J.,Blades, K.,Chuaqui, C.,Dowling, J.E.,Ferguson, A.D.,Goldberg, F.W.,Howe, N.,Jones, C.R.,Kemmitt, P.D.,Lamont, G.,Varnes, J.G.,Ward, R.A.,Yang, B. Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett 2016 7 1118 1123 5DNX 27717128 Crystal structure of IGPD from Pyrococcus furiosus in complex with (R)-C348 2015-09-10 2016-10-05 Bisson, C.,Britton, K.L.,Sedelnikova, S.E.,Rodgers, H.F.,Eadsforth, T.C.,Viner, R.C.,Hawkes, T.R.,Baker, P.J.,Rice, D.W. Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide. Angew.Chem.Int.Ed.Engl. 2016 55 13485 13489 5DZ6 Acyl transferase from Bacillaene PKS 2015-09-25 2016-10-05 Till, M.,Burton, N.J.,Akrill, T.D.,van der Kamp, M.W.,Baker, G.E.,Byrne, M.J.,Owen, R.L.,Willis, C.L.,Race, P.R. Architectural hierarchy of trans-acting enoyl reductases from polyunsaturated fatty acid and trans-acyltransferase polyketide synthases To Be Published 0 0 0 0 5DZ7 STRUCTURAL BASIS OF ACYL TRANSFER IN A TRANS-AT POLYKETIDE SYNTHASE 2015-09-25 2016-10-05 Race, P.R.,Till, M. Structural Basis Of Acyl Transfer In A Trans-At Polyketide Synthase To Be Published 0 0 0 0 5E1W Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the ligand free form 2015-09-30 2016-10-05 Quezada, C.P.,Dunstan, M.S.,Fisher, K.,Leys, D. Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators to be published 0 0 0 0 5ELW 27717128 A. thaliana IGPD2 in complex with the triazole-phosphonate inhibitor, (R)-C348, to 1.36A resolution 2015-11-05 2016-10-05 Bisson, C.,Britton, K.L.,Sedelnikova, S.E.,Rodgers, H.F.,Eadsforth, T.C.,Viner, R.C.,Hawkes, T.R.,Baker, P.J.,Rice, D.W. Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide. Angew.Chem.Int.Ed.Engl. 2016 55 13485 13489 5J0D 27673482 Crystal structure of the bromodomain of human CREBBP in complex with a benzoxazepine compound 2016-03-28 2016-10-05 Popp, T.A.,Tallant, C.,Rogers, C.,Fedorov, O.,Brennan, P.E.,Muller, S.,Knapp, S.,Bracher, F. Development of Selective CBP/P300 Benzoxazepine Bromodomain Inhibitors. J.Med.Chem. 2016 59 8889 8912 5J81 27783673 Crystal structure of Glycoprotein C from Puumala virus in the post-fusion conformation (pH 6.0) 2016-04-07 2016-10-05 Willensky, S.,Bar-Rogovsky, H.,Bignon, E.A.,Tischler, N.D.,Modis, Y.,Dessau, M. Crystal Structure of Glycoprotein C from a Hantavirus in the Post-fusion Conformation. Plos Pathog. 2016 12 0 0 5J9H 27783673 Crystal structure of Glycoprotein C from Puumala virus in the post-fusion conformation (pH 8.0) 2016-04-10 2016-10-05 Willensky, S.,Bar-Rogovsky, H.,Bignon, E.A.,Tischler, N.D.,Modis, Y.,Dessau, M. Crystal Structure of Glycoprotein C from a Hantavirus in the Post-fusion Conformation. Plos Pathog. 2016 12 0 0 5L4L 27617849 polyketide ketoreductase SimC7 - ternary complex with NADP+ and 7-oxo-SD8 2016-05-25 2016-10-05 Schafer, M.,Stevenson, C.E.,Wilkinson, B.,Lawson, D.M.,Buttner, M.J. Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol 2016 23 1091 1097 5LNG 27667696 Lectin domain of E. coli F9 pilus adhesin FmlH 2016-08-04 2016-10-05 Conover, M.S.,Ruer, S.,Taganna, J.,Kalas, V.,De Greve, H.,Pinkner, J.S.,Dodson, K.W.,Remaut, H.,Hultgren, S.J. Inflammation-Induced Adhesin-Receptor Interaction Provides a Fitness Advantage to Uropathogenic E. coli during Chronic Infection. Cell Host Microbe 2016 20 482 492 5LSU 27571355 Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives 2016-09-05 2016-10-05 Tisi, D.,Chiarparin, E.,Tamanini, E.,Pathuri, P.,Coyle, J.E.,Hold, A.,Holding, F.P.,Amin, N.,Martin, A.C.,Rich, S.J.,Berdini, V.,Yon, J.,Acklam, P.,Burke, R.,Drouin, L.,Harmer, J.E.,Jeganathan, F.,van Montfort, R.L.,Newbatt, Y.,Tortorici, M.,Westlake, M.,Wood, A.,Hoelder, S.,Heightman, T.D. Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives. ACS Chem. Biol. 2016 11 3093 3105 5LXW Atomic resolution X-ray crystal structure of cisplatin bound to hen egg white lysozyme stored for 5 years on the shelf 2016-09-22 2016-10-05 Helliwell, J.R.,Simon, T. Atomic resolution X-ray crystal structure of cisplatin bound to hen egg white lysozyme stored for 5 years 'on the shelf' Zenodo 2016 0 0 0 5E1V Crystal structure of a monomeric dehydratase domain from a trans AT polyketide synthase split module 2015-09-30 2016-10-12 Till, M.,Ackrill, T.D.,Pernstich, C.,Willis, C.L.,Race, P.R. Crystal structure of a monomeric dehydratase domain from a trans AT polyketide synthase split module To Be Published 0 0 0 0 5IGM 27757418 Crystal structure of the bromodomain of human BRD9 in complex with bromosporine (BSP) 2016-02-28 2016-10-19 Picaud, S.,Leonards, K.,Lambert, J.P.,Dovey, O.,Wells, C.,Fedorov, O.,Monteiro, O.,Fujisawa, T.,Wang, C.Y.,Lingard, H.,Tallant, C.,Nikbin, N.,Guetzoyan, L.,Ingham, R.,Ley, S.V.,Brennan, P.,Muller, S.,Samsonova, A.,Gingras, A.C.,Schwaller, J.,Vassiliou, G.,Knapp, S.,Filippakopoulos, P. Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv 2016 2 0 0 5J4H 27725183 Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid 2016-04-01 2016-10-19 Moschetti, T.,Sharpe, T.,Fischer, G.,Marsh, M.E.,Ng, H.K.,Morgan, M.,Scott, D.E.,Blundell, T.L.,R Venkitaraman, A.,Skidmore, J.,Abell, C.,Hyvonen, M. Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol. 2016 428 4589 4607 5K4Z 27704782 M. thermoresistible IMPDH in complex with IMP and Compound 6 2016-05-22 2016-10-19 Park, Y.,Pacitto, A.,Bayliss, T.,Cleghorn, L.A.,Wang, Z.,Hartman, T.,Arora, K.,Ioerger, T.R.,Sacchettini, J.,Rizzi, M.,Donini, S.,Blundell, T.L.,Ascher, D.B.,Rhee, K.,Breda, A.,Zhou, N.,Dartois, V.,Jonnala, S.R.,Via, L.E.,Mizrahi, V.,Epemolu, O.,Stojanovski, L.,Simeons, F.,Osuna-Cabello, M.,Ellis, L.,MacKenzie, C.J.,Smith, A.R.,Davis, S.H.,Murugesan, D.,Buchanan, K.I.,Turner, P.A.,Huggett, M.,Zuccotto, F.,Rebollo-Lopez, M.J.,Lafuente-Monasterio, M.J.,Sanz, O.,Diaz, G.S.,Lelievre, J.,Ballell, L.,Selenski, C.,Axtman, M.,Ghidelli-Disse, S.,Pflaumer, H.,Bosche, M.,Drewes, G.,Freiberg, G.M.,Kurnick, M.D.,Srikumaran, M.,Kempf, D.J.,Green, S.R.,Ray, P.C.,Read, K.,Wyatt, P.,Barry, C.E.,Boshoff, H.I. Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis 2017 3 18 33 5LMC 27725182 Oxidized flavodiiron core of Escherichia coli flavorubredoxin, including the Fe-4SG atoms from its rubredoxin domain 2016-07-29 2016-10-19 Romao, C.V.,Vicente, J.B.,Borges, P.T.,Victor, B.L.,Lamosa, P.,Silva, E.,Pereira, L.,Bandeiras, T.M.,Soares, C.M.,Carrondo, M.A.,Turner, D.,Teixeira, M.,Frazao, C. Structure of Escherichia coli Flavodiiron Nitric Oxide Reductase. J.Mol.Biol. 2016 428 4686 4707 5LV9 27714222 Crystal structure of thermophilic tryptophan halogenase (Th-Hal) enzyme from Streptomycin violaceusniger. 2016-09-13 2016-10-19 Menon, B.R.,Latham, J.,Dunstan, M.S.,Brandenburger, E.,Klemstein, U.,Leys, D.,Karthikeyan, C.,Greaney, M.F.,Shepherd, S.A.,Micklefield, J. Structure and biocatalytic scope of thermophilic flavin-dependent halogenase and flavin reductase enzymes. 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J.Mol.Biol. 2016 428 4589 4607 5JFG 27725183 Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA 2016-04-19 2016-10-26 Moschetti, T.,Sharpe, T.,Fischer, G.,Marsh, M.E.,Ng, H.K.,Morgan, M.,Scott, D.E.,Blundell, T.L.,R Venkitaraman, A.,Skidmore, J.,Abell, C.,Hyvonen, M. Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol. 2016 428 4589 4607 5L43 27754586 Structure of K26-DCP 2016-05-24 2016-10-26 Masuyer, G.,Cozier, G.E.,Kramer, G.J.,Bachmann, B.O.,Acharya, K.R. Crystal structure of a peptidyl-dipeptidase K-26-DCP from Actinomycete in complex with its natural inhibitor. FEBS J. 2016 283 4357 4369 5L44 27754586 Structure of K-26-DCP in complex with the K-26 tripeptide 2016-05-24 2016-10-26 Masuyer, G.,Cozier, G.E.,Kramer, G.J.,Bachmann, B.O.,Acharya, K.R. Crystal structure of a peptidyl-dipeptidase K-26-DCP from Actinomycete in complex with its natural inhibitor. FEBS J. 2016 283 4357 4369 5L73 27720589 MAM domain of human neuropilin-1 2016-06-01 2016-10-26 Yelland, T.,Djordjevic, S. Crystal Structure of the Neuropilin-1 MAM Domain: Completing the Neuropilin-1 Ectodomain Picture. Structure 2016 24 2008 2015 5LBI 27725183 Apo-structure of humanised RadA-mutant humRadA3 2016-06-16 2016-10-26 Moschetti, T.,Sharpe, T.,Fischer, G.,Marsh, M.E.,Ng, H.K.,Morgan, M.,Scott, D.E.,Blundell, T.L.,R Venkitaraman, A.,Skidmore, J.,Abell, C.,Hyvonen, M. Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol. 2016 428 4589 4607 5LW0 27587838 Oryza sativa APL macrodomain in complex with ADP-ribose 2016-09-14 2016-10-26 Gunn, A.R.,Banos-Pinero, B.,Paschke, P.,Sanchez-Pulido, L.,Ariza, A.,Day, J.,Emrich, M.,Leys, D.,Ponting, C.P.,Ahel, I.,Lakin, N.D. The role of ADP-ribosylation in regulating DNA interstrand crosslink repair. 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U.S.A. 2016 113 13396 13401 5M9N Crystal structure of human TDRD1 extended Tudor domain in complex with a symmetrically dimethylated E2F peptide 2016-11-01 2016-11-16 Tallant, C.,Savitsky, P.,Moehlenbrink, J.,Chan, C.,Nunez-Alonso, G.,Newman, J.A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Fedorov, O.,La Thangue, N.B.,Knapp, S. Crystal structure of human TDRD1 extended Tudor domain in complex with a symmetrically dimethylated E2F peptide To Be Published 0 0 0 0 5FM5 27989621 Crystal structure of the myomesin:obscurin-like-1 complex 2015-11-01 2016-11-23 Pernigo, S.,Fukuzawa, A.,Beedle, A.E.,Holt, M.,Round, A.,Pandini, A.,Garcia-Manyes, S.,Gautel, M.,Steiner, R.A. Binding of Myomesin to Obscurin-Like-1 at the Muscle M-Band Provides a Strategy for Isoform-Specific Mechanical Protection. 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PLoS Negl Trop Dis 2016 10 0 0 5L57 28002956 Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a) 2016-05-28 2016-12-14 Jones, S.,Ahmet, J.,Ayton, K.,Ball, M.,Cockerill, M.,Fairweather, E.,Hamilton, N.,Harper, P.,Hitchin, J.,Jordan, A.,Levy, C.,Lopez, R.,McKenzie, E.,Packer, M.,Plant, D.,Simpson, I.,Simpson, P.,Sinclair, I.,Somervaille, T.C.,Small, H.,Spencer, G.J.,Thomson, G.,Tonge, M.,Waddell, I.,Walsh, J.,Waszkowycz, B.,Wigglesworth, M.,Wiseman, D.H.,Ogilvie, D. Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J.Med.Chem. 2016 59 11120 11137 5LZQ 27922000 Crystal structure of Thermotoga maritima sodium pumping membrane integral pyrophosphatase in complex with imidodiphosphate and magnesium, and with bound sodium ion 2016-10-01 2016-12-14 Li, K.M.,Wilkinson, C.,Kellosalo, J.,Tsai, J.Y.,Kajander, T.,Jeuken, L.J.,Sun, Y.J.,Goldman, A. Membrane pyrophosphatases from Thermotoga maritima and Vigna radiata suggest a conserved coupling mechanism. Nat Commun 2016 7 13596 13596 5F7Z 27935959 Crystal structure of Double Mutant S12T and N87T of Adenosine/Methylthioadenosine Phosphorylase from Schistosoma mansoni in APO Form 2015-12-08 2016-12-21 Torini, J.R.,Brandao-Neto, J.,DeMarco, R.,Pereira, H.D. Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. PLoS Negl Trop Dis 2016 10 0 0 5FQ7 28077872 Crystal structure of the SusCD complex BT2261-2264 from Bacteroides thetaiotaomicron 2015-12-07 2016-12-21 Glenwright, A.J.,Pothula, K.R.,Bhamidimarri, S.P.,Chorev, D.S.,Basle, A.,Firbank, S.J.,Zheng, H.,Robinson, C.V.,Winterhalter, M.,Kleinekathofer, U.,Bolam, D.N.,van den Berg, B. Structural basis for nutrient acquisition by dominant members of the human gut microbiota. Nature 2017 541 407 411 5FQ8 28077872 Crystal structure of the SusCD complex BT2261-2264 from Bacteroides thetaiotaomicron 2015-12-07 2016-12-21 Glenwright, A.J.,Pothula, K.R.,Bhamidimarri, S.P.,Chorev, D.S.,Basle, A.,Firbank, S.J.,Zheng, H.,Robinson, C.V.,Winterhalter, M.,Kleinekathofer, U.,Bolam, D.N.,van den Berg, B. Structural basis for nutrient acquisition by dominant members of the human gut microbiota. Nature 2017 541 407 411 5LXP 27918638 Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor H5 2016-09-22 2016-12-21 Peng, B.,Thorsell, A.G.,Karlberg, T.,Schuler, H.,Yao, S.Q. Small Molecule Microarray Based Discovery of PARP14 Inhibitors. Angew. Chem. Int. Ed. Engl. 2017 56 248 253 5G1U 28068311 Linalool Dehydratase Isomerase in complex with Geraniol 2016-03-30 2017-01-11 Nestl, B.M.,Geinitz, C.,Popa, S.,Rizek, S.,Haselbeck, R.J.,Stephen, R.,Noble, M.A.,Fischer, M.P.,Ralph, E.C.,Hau, H.T.,Man, H.,Omar, M.,Turkenburg, J.P.,van Dien, S.,Culler, S.J.,Grogan, G.,Hauer, B. Structural and functional insights into asymmetric enzymatic dehydration of alkenols. Nat. Chem. Biol. 2017 13 275 281 5G1W 28068311 Apo Structure of Linalool Dehydratase-Isomerase 2016-03-30 2017-01-11 Nestl, B.M.,Geinitz, C.,Popa, S.,Rizek, S.,Haselbeck, R.J.,Stephen, R.,Noble, M.A.,Fischer, M.P.,Ralph, E.C.,Hau, H.T.,Man, H.,Omar, M.,Turkenburg, J.P.,van Dien, S.,Culler, S.J.,Grogan, G.,Hauer, B. 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Nat Commun 2017 8 14011 14011 5T4U 28068087 Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand 2016-08-30 2017-02-08 Igoe, N.,Bayle, E.D.,Fedorov, O.,Tallant, C.,Savitsky, P.,Rogers, C.,Owen, D.R.,Deb, G.,Somervaille, T.C.,Andrews, D.M.,Jones, N.,Cheasty, A.,Ryder, H.,Brennan, P.E.,Muller, S.,Knapp, S.,Fish, P.V. Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem. 2017 60 668 680 5G20 28626547 Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 19). 2016-04-06 2017-02-15 Goncalves, V.,Brannigan, J.A.,Laporte, A.,Bell, A.S.,Roberts, S.M.,Wilkinson, A.J.,Leatherbarrow, R.J.,Tate, E.W. Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase. 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IUCrJ 2017 4 283 290 5ME9 28643783 Crystal structure of yeast Cdt1 (N terminal and middle domain), form 1. 2016-11-14 2017-05-17 Frigola, J.,He, J.,Kinkelin, K.,Pye, V.E.,Renault, L.,Douglas, M.E.,Remus, D.,Cherepanov, P.,Costa, A.,Diffley, J.F.X. Cdt1 stabilizes an open MCM ring for helicase loading. Nat Commun 2017 8 15720 15720 5MJA 28459525 Kinase domain of human EphB1 bound to a quinazoline-based inhibitor 2016-11-30 2017-05-17 Kung, A.,Schimpl, M.,Ekanayake, A.,Chen, Y.C.,Overman, R.,Zhang, C. A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases. ACS Chem. Biol. 2017 12 1499 1503 5N4S 28470248 VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3) 2017-02-11 2017-05-17 Li, G.B.,Brem, J.,Lesniak, R.,Abboud, M.I.,Lohans, C.T.,Clifton, I.J.,Yang, S.Y.,Jimenez-Castellanos, J.C.,Avison, M.B.,Spencer, J.,McDonough, M.A.,Schofield, C.J. 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FEBS J. 2018 285 1290 1304 5JQX 28625787 Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with phosphoglyceric acid (PGA) - GpgS*PGA 2016-05-05 2017-05-24 Albesa-Jove, D.,Romero-Garcia, J.,Sancho-Vaello, E.,Contreras, F.X.,Rodrigo-Unzueta, A.,Comino, N.,Carreras-Gonzalez, A.,Arrasate, P.,Urresti, S.,Biarnes, X.,Planas, A.,Guerin, M.E. Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS. Structure 2017 25 1034 0 5JQY 31659163 Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine and factor X substrate peptide fragment(39mer-4Ser) 2016-05-05 2017-05-24 Pfeffer, I.,Brewitz, L.,Krojer, T.,Jensen, S.A.,Kochan, G.T.,Kershaw, N.J.,Hewitson, K.S.,McNeill, L.A.,Kramer, H.,Munzel, M.,Hopkinson, R.J.,Oppermann, U.,Handford, P.A.,McDonough, M.A.,Schofield, C.J. Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun 2019 10 4910 4910 5JSX 28625787 Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+ and uridine-diphosphate-glucose (UDP-Glc) 2016-05-09 2017-05-24 Albesa-Jove, D.,Romero-Garcia, J.,Sancho-Vaello, E.,Contreras, F.X.,Rodrigo-Unzueta, A.,Comino, N.,Carreras-Gonzalez, A.,Arrasate, P.,Urresti, S.,Biarnes, X.,Planas, A.,Guerin, M.E. Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS. Structure 2017 25 1034 0 5JTC 32457455 Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) 2016-05-09 2017-05-24 Brewitz, L.,Tumber, A.,Pfeffer, I.,McDonough, M.A.,Schofield, C.J. Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors. Sci Rep 2020 10 8650 8650 5JZ6 31659163 Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese and L-malate 2016-05-16 2017-05-24 Pfeffer, I.,Brewitz, L.,Krojer, T.,Jensen, S.A.,Kochan, G.T.,Kershaw, N.J.,Hewitson, K.S.,McNeill, L.A.,Kramer, H.,Munzel, M.,Hopkinson, R.J.,Oppermann, U.,Handford, P.A.,McDonough, M.A.,Schofield, C.J. Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun 2019 10 4910 4910 5MHK 28505309 ICP4 DNA-binding domain in complex with 19mer DNA duplex from its own promoter 2016-11-24 2017-05-24 Tunnicliffe, R.B.,Lockhart-Cairns, M.P.,Levy, C.,Mould, A.P.,Jowitt, T.A.,Sito, H.,Baldock, C.,Sandri-Goldin, R.M.,Golovanov, A.P. The herpes viral transcription factor ICP4 forms a novel DNA recognition complex. Nucleic Acids Res. 2017 45 8064 8078 5MO7 28495381 Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 2016-12-13 2017-05-24 De Fusco, C.,Brear, P.,Iegre, J.,Georgiou, K.H.,Sore, H.F.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem. 2017 25 3471 3482 5N0Z 28328217 hPAD4 crystal complex with AFM-41a 2017-02-03 2017-05-24 Muth, A.,Subramanian, V.,Beaumont, E.,Nagar, M.,Kerry, P.,McEwan, P.,Srinath, H.,Clancy, K.,Parelkar, S.,Thompson, P.R. Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J. Med. Chem. 2017 60 3198 3211 5NXC LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736 2017-05-10 2017-05-24 Mathea, S.,Salah, E.,Pike, A.C.W.,Bushell, S.,Carpenter, E.P.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A.N.,Knapp, S. LIM Domain Kinase (LIMK1) In Complex With PF-00477736 To Be Published 0 0 0 0 5L9Z 28581485 Crystal structure of human heparanase nucleophile mutant (E343Q), in complex with unreacted glucuronic acid configured aziridine probe JJB355 2016-06-13 2017-05-31 Wu, L.,Jiang, J.,Jin, Y.,Kallemeijn, W.W.,Kuo, C.L.,Artola, M.,Dai, W.,van Elk, C.,van Eijk, M.,van der Marel, G.A.,Codee, J.D.C.,Florea, B.I.,Aerts, J.M.F.G.,Overkleeft, H.S.,Davies, G.J. Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol. 2017 13 867 873 5MWO 28513917 Structure of Mycobacterium Tuberculosis Transcriptional Regulatory Repressor Protein (EthR) in complex with fragment 7E8. 2017-01-18 2017-05-31 Chan, D.S.,Mendes, V.,Thomas, S.E.,McConnell, B.N.,Matak-Vinkovic, D.,Coyne, A.G.,Blundell, T.L.,Abell, C. Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry. Angew. Chem. Int. Ed. Engl. 2017 56 7488 7491 5MXK 28513917 Structure of Mycobacterium Tuberculosis Transcriptional Regulatory Repressor Protein (EthR) in complex with fragment 7G9. 2017-01-23 2017-05-31 Chan, D.S.,Mendes, V.,Thomas, S.E.,McConnell, B.N.,Matak-Vinkovic, D.,Coyne, A.G.,Blundell, T.L.,Abell, C. Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry. Angew. Chem. Int. Ed. Engl. 2017 56 7488 7491 5NDH 28529131 The structure of the G. violaceus guanidine II riboswitch P2 stem-loop 2017-03-08 2017-05-31 Huang, L.,Wang, J.,Lilley, D.M.J. The Structure of the Guanidine-II Riboswitch. Cell Chem Biol 2017 24 695 0 5NDI 28529131 The structure of the E.coli guanidine II riboswitch P1 stem-loop 2017-03-08 2017-05-31 Huang, L.,Wang, J.,Lilley, D.M.J. The Structure of the Guanidine-II Riboswitch. Cell Chem Biol 2017 24 695 0 5NEO 28529131 The structure of the G. violaceus guanidine II riboswitch P1 stem-loop 2017-03-11 2017-05-31 Huang, L.,Wang, J.,Lilley, D.M.J. The Structure of the Guanidine-II Riboswitch. Cell Chem Biol 2017 24 695 0 5JZU 31659163 Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine and factor X substrate peptide fragment (26mer) 2016-05-17 2017-06-07 Pfeffer, I.,Brewitz, L.,Krojer, T.,Jensen, S.A.,Kochan, G.T.,Kershaw, N.J.,Hewitson, K.S.,McNeill, L.A.,Kramer, H.,Munzel, M.,Hopkinson, R.J.,Oppermann, U.,Handford, P.A.,McDonough, M.A.,Schofield, C.J. Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun 2019 10 4910 4910 5N8A 28534480 Structure of RPA70N in complex with PrimPol (fragment 480-560) 2017-02-23 2017-06-07 Guilliam, T.A.,Brissett, N.C.,Ehlinger, A.,Keen, B.A.,Kolesar, P.,Taylor, E.M.,Bailey, L.J.,Lindsay, H.D.,Chazin, W.J.,Doherty, A.J. Molecular basis for PrimPol recruitment to replication forks by RPA. Nat Commun 2017 8 15222 15222 5MWB 28572448 Human Notch-2 EGF11-13 2017-01-18 2017-06-14 Suckling, R.J.,Korona, B.,Whiteman, P.,Chillakuri, C.,Holt, L.,Handford, P.A.,Lea, S.M. Structural and functional dissection of the interplay between lipid and Notch binding by human Notch ligands. EMBO J. 2017 36 2204 2215 5NZX Crystal structure of DNA cross-link repair protein 1A in complex with Ceftriaxone (alternative site) 2017-05-15 2017-06-14 Newman, J.A.,Aitkenhead, H.,Kupinska, K.,Burgess-Brown, N.A.,Talon, R.,Krojer, T.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Bountra, C.,Gileadi, O. Crystal structure of DNA cross-link repair protein 1A in complex with Ceftriaxone (alternative site) To Be Published 0 0 0 0 5NZY Crystal structure of DNA cross-link repair protein 1A in complex with Cefotaxime 2017-05-15 2017-06-14 Newman, J.A.,Aitkenhead, H.,Kupinska, K.,Burgess-Brown, N.A.,Talon, R.,Krojer, T.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Bountra, C.,Gileadi, O. Crystal structure of DNA cross-link repair protein 1A in complex with Cefotaxime To Be Published 0 0 0 0 5J85 28574691 Ser480Ala mutant of L-arabinonate dehydratase 2016-04-07 2017-06-21 Rahman, M.M.,Andberg, M.,Thangaraj, S.K.,Parkkinen, T.,Penttila, M.,Janis, J.,Koivula, A.,Rouvinen, J.,Hakulinen, N. The Crystal Structure of a Bacterial l-Arabinonate Dehydratase Contains a [2Fe-2S] Cluster. ACS Chem. Biol. 2017 12 1919 1927 5L8F Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E32A, E62A, H65A. 2016-06-07 2017-06-21 He, D.,Hughes, S.,Vanden-Hehir, S.,Georgiev, A.,Altenbach, K.,Tarrant, E.,Mackay, C.L.,Waldron, K.J.,Clarke, D.J.,Marles-Wright, J. Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E32A, E62A, H65A. To be published 0 0 0 0 5LHU 28781362 ATP Phosphoribosyltransferase from Mycobacterium tuberculosis in complex with the allosteric inhibitor L-Histidine 2016-07-12 2017-06-21 Pisco, J.P.,Chiara, C.,Pacholarz, K.J.,Garza-Garcia, A.,Ogrodowicz, R.W.,Walker, P.A.,Barran, P.E.,Smerdon, S.J.,Carvalho, L.P.S. Uncoupling conformational states from activity in an allosteric enzyme. Nat Commun 2017 8 203 203 5LWK 28577341 MaeR response regulator bound to beryllium trifluoride 2016-09-18 2017-06-28 Miguel-Romero, L.,Casino, P.,Landete, J.M.,Monedero, V.,Zuniga, M.,Marina, A. The malate sensing two-component system MaeKR is a non-canonical class of sensory complex for C4-dicarboxylates. Sci Rep 2017 7 2708 2708 5MLO 28621305 Crystal structure of human PCNA in complex with ZRANB3 PIP box peptide 2016-12-07 2017-06-28 Sebesta, M.,Cooper, C.D.O.,Ariza, A.,Carnie, C.J.,Ahel, D. Structural insights into the function of ZRANB3 in replication stress response. Nat Commun 2017 8 15847 15847 5MVW 28575671 Complex between the Leucine Zipper (LZ) and Centrosomin-motif 2 (CM2) domains of Drosophila melanogaster Centrosomin (Cnn) 2017-01-17 2017-06-28 Feng, Z.,Caballe, A.,Wainman, A.,Johnson, S.,Haensele, A.F.M.,Cottee, M.A.,Conduit, P.T.,Lea, S.M.,Raff, J.W. Structural Basis for Mitotic Centrosome Assembly in Flies. Cell 2017 169 1078 0 5NO8 28637865 Polysaccharide Lyase BACCELL_00875 2017-04-11 2017-06-28 Munoz-Munoz, J.,Cartmell, A.,Terrapon, N.,Basle, A.,Henrissat, B.,Gilbert, H.J. An evolutionarily distinct family of polysaccharide lyases removes rhamnose capping of complex arabinogalactan proteins. J. Biol. Chem. 2017 292 13271 13283 5NOA 28637865 Polysaccharide Lyase BACCELL_00875 2017-04-11 2017-06-28 Munoz-Munoz, J.,Cartmell, A.,Terrapon, N.,Basle, A.,Henrissat, B.,Gilbert, H.J. An evolutionarily distinct family of polysaccharide lyases removes rhamnose capping of complex arabinogalactan proteins. J. Biol. Chem. 2017 292 13271 13283 5O06 28648615 Crystal structure of APO form of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus 2017-05-16 2017-06-28 Thomas, S.E.,Mendes, V.,Kim, S.Y.,Malhotra, S.,Ochoa-Montano, B.,Blaszczyk, M.,Blundell, T.L. Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol. 2017 429 2677 2693 5O21 Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site 2017-05-19 2017-06-28 Pinkas, D.M.,Daubner, G.M.,Bufton, J.C.,Bartual, S.G.,Sanvitale, C.E.,Alessi, D.R.,Bullock, A. Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site To Be Published 0 0 0 0 5O26 Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ 2017-05-19 2017-06-28 Pinkas, D.M.,Daubner, G.M.,Bufton, J.C.,Bartual, S.G.,Sanvitale, C.E.,Alessi, D.R.,Bullock, A. Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ To Be Published 0 0 0 0 5O2B Crystal structure of WNK3 kinase domain in a diphosphorylated state and in a complex with the inhibitor PP-121 2017-05-19 2017-06-28 Pinkas, D.M.,Daubner, G.M.,Bufton, J.C.,Bartual, S.G.,Sanvitale, C.E.,Alessi, D.R.,Bullock, A. Crystal structure of WNK3 kinase domain in a diphosphorylated state and in a complex with the inhibitor PP-121 To Be Published 0 0 0 0 5LHT 28781362 ATP Phosphoribosyltransferase from Mycobacterium tuberculosis in complex with the allosteric activator 3-(2-Thienyl)-L-alanine 2016-07-12 2017-07-05 Pisco, J.P.,Chiara, C.,Pacholarz, K.J.,Garza-Garcia, A.,Ogrodowicz, R.W.,Walker, P.A.,Barran, P.E.,Smerdon, S.J.,Carvalho, L.P.S. Uncoupling conformational states from activity in an allosteric enzyme. Nat Commun 2017 8 203 203 5MSC 28719588 Structure of the A domain of carboxylic acid reductase (CAR) from Nocardia iowensis in complex with AMP 2017-01-04 2017-07-05 Gahloth, D.,Dunstan, M.S.,Quaglia, D.,Klumbys, E.,Lockhart-Cairns, M.P.,Hill, A.M.,Derrington, S.R.,Scrutton, N.S.,Turner, N.J.,Leys, D. Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis. Nat. Chem. 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(13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions. Org. Biomol. Chem. 2017 15 6024 6032 5MNU 28678295 OXA-10 Avibactam complex with bound bromide 2016-12-13 2017-07-12 Lohans, C.T.,Wang, D.Y.,Jorgensen, C.,Cahill, S.T.,Clifton, I.J.,McDonough, M.A.,Oswin, H.P.,Spencer, J.,Domene, C.,Claridge, T.D.W.,Brem, J.,Schofield, C.J. (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions. Org. Biomol. Chem. 2017 15 6024 6032 5MOX 28678295 OXA-10 Avibactam complex with bound CO2 2016-12-14 2017-07-12 Lohans, C.T.,Wang, D.Y.,Jorgensen, C.,Cahill, S.T.,Clifton, I.J.,McDonough, M.A.,Oswin, H.P.,Spencer, J.,Domene, C.,Claridge, T.D.W.,Brem, J.,Schofield, C.J. (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions. Org. Biomol. 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Analysis of the natively unstructured RNA/protein-recognition core in the Escherichia coli RNA degradosome and its interactions with regulatory RNA/Hfq complexes. Nucleic Acids Res. 2018 46 387 402 5MMA 28737946 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g) 2016-12-09 2017-08-02 Zhao, X.Z.,Smith, S.J.,Maskell, D.P.,Metifiot, M.,Pye, V.E.,Fesen, K.,Marchand, C.,Pommier, Y.,Cherepanov, P.,Hughes, S.H.,Burke, T.R. Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors. J. Med. Chem. 2017 60 7315 7332 5MMB 28737946 Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p) 2016-12-09 2017-08-02 Zhao, X.Z.,Smith, S.J.,Maskell, D.P.,Metifiot, M.,Pye, V.E.,Fesen, K.,Marchand, C.,Pommier, Y.,Cherepanov, P.,Hughes, S.H.,Burke, T.R. Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors. J. Med. 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The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs. PLoS ONE 2018 13 0 0 5MX9 28777086 High resolution crystal structure of the MCR-2 catalytic domain 2017-01-22 2017-08-09 Coates, K.,Walsh, T.R.,Spencer, J.,Hinchliffe, P. 1.12 angstrom resolution crystal structure of the catalytic domain of the plasmid-mediated colistin resistance determinant MCR-2. Acta Crystallogr F Struct Biol 2017 73 443 449 5N0F 28766587 The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG 2017-02-02 2017-08-09 Belz, T.,Jin, Y.,Coines, J.,Rovira, C.,Davies, G.J.,Williams, S.J. An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor. Chem. Commun. (Camb.) 2017 53 9238 9241 5N4M 28747762 Human myelin protein P2, mutant I43N 2017-02-11 2017-08-09 Ruskamo, S.,Nieminen, T.,Kristiansen, C.K.,Vatne, G.H.,Baumann, A.,Hallin, E.I.,Raasakka, A.,Joensuu, P.,Bergmann, U.,Vattulainen, I.,Kursula, P. Molecular mechanisms of Charcot-Marie-Tooth neuropathy linked to mutations in human myelin protein P2. Sci Rep 2017 7 6510 6510 5N4P 28747762 Human myelin P2, mutant I52T 2017-02-11 2017-08-09 Ruskamo, S.,Nieminen, T.,Kristiansen, C.K.,Vatne, G.H.,Baumann, A.,Hallin, E.I.,Raasakka, A.,Joensuu, P.,Bergmann, U.,Vattulainen, I.,Kursula, P. Molecular mechanisms of Charcot-Marie-Tooth neuropathy linked to mutations in human myelin protein P2. Sci Rep 2017 7 6510 6510 5NPE 28776021 Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with beta Cyclophellitol Aziridine probe KY358 2017-04-16 2017-08-09 Artola, M.,Wu, L.,Ferraz, M.J.,Kuo, C.L.,Raich, L.,Breen, I.Z.,Offen, W.A.,Codee, J.D.C.,van der Marel, G.A.,Rovira, C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor. ACS Cent Sci 2017 3 784 793 5O0S 28776021 Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with unreacted beta Cyclophellitol Cyclosulfate probe ME711 2017-05-16 2017-08-09 Artola, M.,Wu, L.,Ferraz, M.J.,Kuo, C.L.,Raich, L.,Breen, I.Z.,Offen, W.A.,Codee, J.D.C.,van der Marel, G.A.,Rovira, C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor. ACS Cent Sci 2017 3 784 793 5LOA Crystal structure of the engineered D-Amino Acid Dehydrogenase (DAADH) bound to NADP+ 2016-08-09 2017-08-16 Parmeggiani, F.,Ahmed, S.T.,Thompson, M.P.,Weise, N.J.,Galman, J.L.,Gahloth, D.,Dunstan, M.S.,Leys, D.,Turner, N.J. Single-biocatalyst synthesis of enantiopure D-arylalanines exploiting an engineered D-amino acid dehydrogenase To Be Published 0 0 0 0 5LOC Crystal structure of the engineered D-Amino Acid Dehydrogenase (DAADH) 2016-08-09 2017-08-16 Parmeggiani, F.,Ahmed, S.T.,Thompson, M.P.,Weise, N.J.,Galman, J.L.,Gahloth, D.,Dunstan, M.S.,Leys, D.,Turner, N.J. Single-biocatalyst synthesis of enantiopure D-arylalanines exploiting an engineered D-amino acid dehydrogenase To Be Published 0 0 0 0 5O68 28811582 Crystal Structure of the Pseudomonas functional amyloid secretion protein FapF - R157A mutant 2017-06-05 2017-08-23 Rouse, S.L.,Hawthorne, W.J.,Berry, J.L.,Chorev, D.S.,Ionescu, S.A.,Lambert, S.,Stylianou, F.,Ewert, W.,Mackie, U.,Morgan, R.M.L.,Otzen, D.,Herbst, F.A.,Nielsen, P.H.,Dueholm, M.,Bayley, H.,Robinson, C.V.,Hare, S.,Matthews, S. A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis. Nat Commun 2017 8 263 263 5OPG 28835498 Structure of the Hantaan virus Gn glycoprotein ectodomain 2017-08-09 2017-08-23 Rissanen, I.,Stass, R.,Zeltina, A.,Li, S.,Hepojoki, J.,Harlos, K.,Gilbert, R.J.C.,Huiskonen, J.T.,Bowden, T.A. Structural Transitions of the Conserved and Metastable Hantaviral Glycoprotein Envelope. J. Virol. 2017 91 0 0 5T22 WELO5 SMALL MOLECULE HALOGENASE WITH NI(II) AND 2-OXOGLUTARATE P 21 CRYSTAL FORM 2016-08-23 2017-08-23 Gallimore, E.O.,McDonough, M.A.,Clifton, I.J.,Schofield, C.J. WELO5 SMALL MOLECULE HALOGENASE WITH NI(II) AND 2-OXOGLUTARATE To Be Published 0 0 0 0 5MYD 28892519 Convergent evolution involving dimeric and trimeric dUTPases in signalling. 2017-01-26 2017-09-06 Donderis, J.,Bowring, J.,Maiques, E.,Ciges-Tomas, J.R.,Alite, C.,Mehmedov, I.,Tormo-Mas, M.A.,Penades, J.R.,Marina, A. Convergent evolution involving dimeric and trimeric dUTPases in pathogenicity island mobilization. PLoS Pathog. 2017 13 0 0 5MYF 28892519 Convergent evolution involving dimeric and trimeric dUTPases in signalling. 2017-01-26 2017-09-06 Donderis, J.,Bowring, J.,Maiques, E.,Ciges-Tomas, J.R.,Alite, C.,Mehmedov, I.,Tormo-Mas, M.A.,Penades, J.R.,Marina, A. Convergent evolution involving dimeric and trimeric dUTPases in pathogenicity island mobilization. PLoS Pathog. 2017 13 0 0 5NE3 28876489 L2 class A serine-beta-lactamase complexed with avibactam 2017-03-09 2017-09-13 Calvopina, K.,Hinchliffe, P.,Brem, J.,Heesom, K.J.,Johnson, S.,Cain, R.,Lohans, C.T.,Fishwick, C.W.G.,Schofield, C.J.,Spencer, J.,Avison, M.B. Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates. Mol. Microbiol. 2017 106 492 504 5NWT 26293966 Crystal Structure of Escherichia coli RNA polymerase - Sigma54 Holoenzyme complex 2017-05-08 2017-09-13 Yang, Y.,Darbari, V.C.,Zhang, N.,Lu, D.,Glyde, R.,Wang, Y.P.,Winkelman, J.T.,Gourse, R.L.,Murakami, K.S.,Buck, M.,Zhang, X. TRANSCRIPTION. Structures of the RNA polymerase-Sigma54 reveal new and conserved regulatory strategies. Science 2015 349 882 885 5O3M 28857436 Crystal structure of apo Klebsiella pneumoniae 3,4-dihydroxybenzoic acid decarboxylase (AroY) 2017-05-24 2017-09-13 Payer, S.E.,Marshall, S.A.,Barland, N.,Sheng, X.,Reiter, T.,Dordic, A.,Steinkellner, G.,Wuensch, C.,Kaltwasser, S.,Fisher, K.,Rigby, S.E.J.,Macheroux, P.,Vonck, J.,Gruber, K.,Faber, K.,Himo, F.,Leys, D.,Pavkov-Keller, T.,Glueck, S.M. Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. Angew. Chem. Int. Ed. Engl. 2017 56 13893 13897 5O3N 28857436 Crystal structure of E. cloacae 3,4-dihydroxybenzoic acid decarboxylase (AroY) reconstituted with prFMN 2017-05-24 2017-09-13 Payer, S.E.,Marshall, S.A.,Barland, N.,Sheng, X.,Reiter, T.,Dordic, A.,Steinkellner, G.,Wuensch, C.,Kaltwasser, S.,Fisher, K.,Rigby, S.E.J.,Macheroux, P.,Vonck, J.,Gruber, K.,Faber, K.,Himo, F.,Leys, D.,Pavkov-Keller, T.,Glueck, S.M. Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. Angew. Chem. Int. Ed. Engl. 2017 56 13893 13897 5NX5 28966840 Crystal structure of Linalool/Nerolidol synthase from Streptomyces clavuligerus in complex with 2-fluorogeranyl diphosphate 2017-05-09 2017-09-20 Karuppiah, V.,Ranaghan, K.E.,Leferink, N.G.H.,Johannissen, L.O.,Shanmugam, M.,Ni Cheallaigh, A.,Bennett, N.J.,Kearsey, L.J.,Takano, E.,Gardiner, J.M.,van der Kamp, M.W.,Hay, S.,Mulholland, A.J.,Leys, D.,Scrutton, N.S. Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal 2017 7 6268 6282 5NX6 28966840 Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate 2017-05-09 2017-09-20 Karuppiah, V.,Ranaghan, K.E.,Leferink, N.G.H.,Johannissen, L.O.,Shanmugam, M.,Ni Cheallaigh, A.,Bennett, N.J.,Kearsey, L.J.,Takano, E.,Gardiner, J.M.,van der Kamp, M.W.,Hay, S.,Mulholland, A.J.,Leys, D.,Scrutton, N.S. Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal 2017 7 6268 6282 5NX7 28966840 Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate 2017-05-09 2017-09-20 Karuppiah, V.,Ranaghan, K.E.,Leferink, N.G.H.,Johannissen, L.O.,Shanmugam, M.,Ni Cheallaigh, A.,Bennett, N.J.,Kearsey, L.J.,Takano, E.,Gardiner, J.M.,van der Kamp, M.W.,Hay, S.,Mulholland, A.J.,Leys, D.,Scrutton, N.S. Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal 2017 7 6268 6282 5NZ2 28894239 Twist and induce: Dissecting the link between the enzymatic activity and the SaPI inducing capacity of the phage 80 dUTPase. D95E mutant from dUTPase 80alpha phage. 2017-05-12 2017-09-20 Alite, C.,Humphrey, S.,Donderis, J.,Maiques, E.,Ciges-Tomas, J.R.,Penades, J.R.,Marina, A. Dissecting the link between the enzymatic activity and the SaPI inducing capacity of the phage 80 alpha dUTPase. Sci Rep 2017 7 11234 11234 5OEY 28882541 Crystal structure of Leishmania major fructose-1,6-bisphosphatase in holo form. 2017-07-10 2017-09-20 Yuan, M.,Vasquez-Valdivieso, M.G.,McNae, I.W.,Michels, P.A.M.,Fothergill-Gilmore, L.A.,Walkinshaw, M.D. Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition. J. Mol. Biol. 2017 429 3075 3089 5NB4 28918447 Atomic resolution structure of C-phycoerythrin from marine cyanobacterium Phormidium sp. A09DM at pH 7.5 2017-03-01 2017-09-27 Sonani, R.R.,Roszak, A.W.,Ortmann de Percin Northumberland, C.,Madamwar, D.,Cogdell, R.J. An improved crystal structure of C-phycoerythrin from the marine cyanobacterium Phormidium sp. A09DM. Photosyn. Res. 2018 135 65 78 5NB4 28918447 Atomic resolution structure of C-phycoerythrin from marine cyanobacterium Phormidium sp. A09DM at pH 7.5 2017-03-01 2017-09-27 Sonani, R.R.,Roszak, A.W.,Ortmann de Percin Northumberland, C.,Madamwar, D.,Cogdell, R.J. An improved crystal structure of C-phycoerythrin from the marine cyanobacterium Phormidium sp. A09DM. Photosyn. Res. 2018 135 65 78 5OE7 28919039 Structure of OTULIN bound to the Met1-linked diubiquitin activity probe 2017-07-07 2017-09-27 Weber, A.,Elliott, P.R.,Pinto-Fernandez, A.,Bonham, S.,Kessler, B.M.,Komander, D.,El Oualid, F.,Krappmann, D. A Linear Diubiquitin-Based Probe for Efficient and Selective Detection of the Deubiquitinating Enzyme OTULIN. Cell Chem Biol 2017 24 1299 0 5OY6 Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. 2017-09-07 2017-09-27 Sanchez-Duffhues, G.,Orlova, V.,Benderitter, P.,Williams, E.P.,Garcia de Vinuesa, A.,Caradec, J.,van Wijhe, M.,de Boer, H.,Goumans, M.J.,Eeckhoff, M.,Morales Piga, A.,Bachiller, J.,Koolwijk, P.,Bullock, A.,Hoflack, J.,ten Dijke, P. Establishment and characterization of endothelial colony forming cells as a surrogate model for Fibrodysplasia Ossificans Progressiva To Be Published 0 0 0 0 5OFJ 28974575 Crystal structure of N-terminal domain of bifunctional CbXyn10C 2017-07-11 2017-10-04 Chu, Y.,Tu, T.,Penttinen, L.,Xue, X.,Wang, X.,Yi, Z.,Gong, L.,Rouvinen, J.,Luo, H.,Hakulinen, N.,Yao, B.,Su, X. Insights into the roles of non-catalytic residues in the active site of a GH10 xylanase with activity on cellulose. J. Biol. Chem. 2017 292 19315 19327 5OHV 28943312 K33-specific affimer bound to K33 diUb 2017-07-18 2017-10-04 Michel, M.A.,Swatek, K.N.,Hospenthal, M.K.,Komander, D. Ubiquitin Linkage-Specific Affimers Reveal Insights into K6-Linked Ubiquitin Signaling. Mol. Cell 2017 68 233 0 5OJM 28991263 Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 2017-07-21 2017-10-04 Miller, P.S.,Scott, S.,Masiulis, S.,De Colibus, L.,Pardon, E.,Steyaert, J.,Aricescu, A.R. Structural basis for GABAA receptor potentiation by neurosteroids. Nat. Struct. Mol. Biol. 2017 24 986 992 5LLF 29531036 Structure of Polyphosphate Kinase 2 mutant D117N from Francisella tularensis with polyphosphate 2016-07-27 2017-10-11 Parnell, A.E.,Mordhorst, S.,Kemper, F.,Giurrandino, M.,Prince, J.P.,Schwarzer, N.J.,Hofer, A.,Wohlwend, D.,Jessen, H.J.,Gerhardt, S.,Einsle, O.,Oyston, P.C.F.,Andexer, J.N.,Roach, P.L. Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures. Proc. Natl. Acad. Sci. U.S.A. 2018 115 3350 3355 5O8H 28963762 Crystal structure of R. ruber ADH-A, mutant Y294F, W295A, F43H, H39Y 2017-06-13 2017-10-11 Hamnevik, E.,Enugala, T.R.,Maurer, D.,Ntuku, S.,Oliveira, A.,Dobritzsch, D.,Widersten, M. Relaxation of nonproductive binding and increased rate of coenzyme release in an alcohol dehydrogenase increases turnover with a nonpreferred alcohol enantiomer. FEBS J. 2017 284 3895 3914 5O9F 28963762 Crystal structure of R. ruber ADH-A, mutant Y294F, W295A, Y54F, F43S, H39Y 2017-06-19 2017-10-11 Hamnevik, E.,Enugala, T.R.,Maurer, D.,Ntuku, S.,Oliveira, A.,Dobritzsch, D.,Widersten, M. Relaxation of nonproductive binding and increased rate of coenzyme release in an alcohol dehydrogenase increases turnover with a nonpreferred alcohol enantiomer. FEBS J. 2017 284 3895 3914 5OEB 29069443 Structure of large terminase from the thermophilic bacteriophage D6E in complex with ADP (Crystal form 3) 2017-07-07 2017-10-11 Xu, R.G.,Jenkins, H.T.,Antson, A.A.,Greive, S.J. Structure of the large terminase from a hyperthermophilic virus reveals a unique mechanism for oligomerization and ATP hydrolysis. Nucleic Acids Res. 2017 45 13029 13042 5OM0 28931924 CH2 chimera of human 14-3-3 sigma with the Gli1 phosphopeptide around Ser640 2017-07-28 2017-10-11 Sluchanko, N.N.,Tugaeva, K.V.,Greive, S.J.,Antson, A.A. Chimeric 14-3-3 proteins for unraveling interactions with intrinsically disordered partners. Sci Rep 2017 7 12014 12014 5OMA 28931924 CH3 chimera of human 14-3-3 sigma with the StARD1 peptide including Ser57 2017-07-28 2017-10-11 Sluchanko, N.N.,Tugaeva, K.V.,Greive, S.J.,Antson, A.A. Chimeric 14-3-3 proteins for unraveling interactions with intrinsically disordered partners. Sci Rep 2017 7 12014 12014 5TIR Crystal Structure of Mn Superoxide Dismutase mutant M27V from Trichoderma reesei 2016-10-03 2017-10-11 Mendoza, E.R.,Brandao-Neto, J.,Pereira, H.M.,Ferreira Junior, J.R.S.,Penner-Hahn, J.E.,Garratt, R.C. Crystal Structure of Mn Superoxide Dismutase mutant M27V from Trichoderma reesei To Be Published 0 0 0 0 5NGF 29045389 Crystal structure of USP7 in complex with the covalent inhibitor, FT827 2017-03-17 2017-10-18 Turnbull, A.P.,Ioannidis, S.,Krajewski, W.W.,Pinto-Fernandez, A.,Heride, C.,Martin, A.C.L.,Tonkin, L.M.,Townsend, E.C.,Buker, S.M.,Lancia, D.R.,Caravella, J.A.,Toms, A.V.,Charlton, T.M.,Lahdenranta, J.,Wilker, E.,Follows, B.C.,Evans, N.J.,Stead, L.,Alli, C.,Zarayskiy, V.V.,Talbot, A.C.,Buckmelter, A.J.,Wang, M.,McKinnon, C.L.,Saab, F.,McGouran, J.F.,Century, H.,Gersch, M.,Pittman, M.S.,Marshall, C.G.,Raynham, T.M.,Simcox, M.,Stewart, L.M.D.,McLoughlin, S.B.,Escobedo, J.A.,Bair, K.W.,Dinsmore, C.J.,Hammonds, T.R.,Kim, S.,Urbe, S.,Clague, M.J.,Kessler, B.M.,Komander, D. Molecular basis of USP7 inhibition by selective small-molecule inhibitors. Nature 2017 550 481 486 5OP6 29435217 Factor Inhibiting HIF (FIH) in complex with zinc and GSK128863 2017-08-09 2017-10-18 Yeh, T.L.,Leissing, T.M.,Abboud, M.I.,Thinnes, C.C.,Atasoylu, O.,Holt-Martyn, J.P.,Zhang, D.,Tumber, A.,Lippl, K.,Lohans, C.T.,Leung, I.K.H.,Morcrette, H.,Clifton, I.J.,Claridge, T.D.W.,Kawamura, A.,Flashman, E.,Lu, X.,Ratcliffe, P.J.,Chowdhury, R.,Pugh, C.W.,Schofield, C.J. Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials. Chem Sci 2017 8 7651 7668 5OP8 29435217 Factor Inhibiting HIF (FIH) in complex with zinc and Molidustat 2017-08-09 2017-10-18 Yeh, T.L.,Leissing, T.M.,Abboud, M.I.,Thinnes, C.C.,Atasoylu, O.,Holt-Martyn, J.P.,Zhang, D.,Tumber, A.,Lippl, K.,Lohans, C.T.,Leung, I.K.H.,Morcrette, H.,Clifton, I.J.,Claridge, T.D.W.,Kawamura, A.,Flashman, E.,Lu, X.,Ratcliffe, P.J.,Chowdhury, R.,Pugh, C.W.,Schofield, C.J. Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials. Chem Sci 2017 8 7651 7668 5LYN 29075633 Structure of the Tpr Domain of Sgt2 in complex with yeast Ssa1 peptide fragment 2016-09-28 2017-10-25 Krysztofinska, E.M.,Evans, N.J.,Thapaliya, A.,Murray, J.W.,Morgan, R.M.L.,Martinez-Lumbreras, S.,Isaacson, R.L. Structure and Interactions of the TPR Domain of Sgt2 with Yeast Chaperones and Ybr137wp. Front Mol Biosci 2017 4 68 68 5LYP 29075633 Crystal structure of the Tpr Domain of Sgt2. 2016-09-28 2017-10-25 Krysztofinska, E.M.,Evans, N.J.,Thapaliya, A.,Murray, J.W.,Morgan, R.M.L.,Martinez-Lumbreras, S.,Isaacson, R.L. Structure and Interactions of the TPR Domain of Sgt2 with Yeast Chaperones and Ybr137wp. Front Mol Biosci 2017 4 68 68 5MXV 29018348 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1107112A at 1.63A resolution 2017-01-24 2017-10-25 Mugumbate, G.,Mendes, V.,Blaszczyk, M.,Sabbah, M.,Papadatos, G.,Lelievre, J.,Ballell, L.,Barros, D.,Abell, C.,Blundell, T.L.,Overington, J.P. Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol 2017 8 681 681 5MYM 29018348 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK2032710A at 2.28A resolution 2017-01-27 2017-10-25 Mugumbate, G.,Mendes, V.,Blaszczyk, M.,Sabbah, M.,Papadatos, G.,Lelievre, J.,Ballell, L.,Barros, D.,Abell, C.,Blundell, T.L.,Overington, J.P. Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol 2017 8 681 681 5MYR 29018348 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK735816A at 1.83A resolution 2017-01-27 2017-10-25 Mugumbate, G.,Mendes, V.,Blaszczyk, M.,Sabbah, M.,Papadatos, G.,Lelievre, J.,Ballell, L.,Barros, D.,Abell, C.,Blundell, T.L.,Overington, J.P. Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol 2017 8 681 681 5MYS 29018348 Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK920684A at 1.59A resolution 2017-01-27 2017-10-25 Mugumbate, G.,Mendes, V.,Blaszczyk, M.,Sabbah, M.,Papadatos, G.,Lelievre, J.,Ballell, L.,Barros, D.,Abell, C.,Blundell, T.L.,Overington, J.P. Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol 2017 8 681 681 5NUP 29038444 Structural basis for maintenance of bacterial outer membrane lipid asymmetry 2017-05-01 2017-10-25 Abellon-Ruiz, J.,Kaptan, S.S.,Basle, A.,Claudi, B.,Bumann, D.,Kleinekathofer, U.,van den Berg, B. Structural basis for maintenance of bacterial outer membrane lipid asymmetry. Nat Microbiol 2017 2 1616 1623 5OPB 29023112 Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor 2017-08-09 2017-10-25 Williamson, D.S.,Smith, G.P.,Acheson-Dossang, P.,Bedford, S.T.,Chell, V.,Chen, I.J.,Daechsel, J.C.A.,Daniels, Z.,David, L.,Dokurno, P.,Hentzer, M.,Herzig, M.C.,Hubbard, R.E.,Moore, J.D.,Murray, J.B.,Newland, S.,Ray, S.C.,Shaw, T.,Surgenor, A.E.,Terry, L.,Thirstrup, K.,Wang, Y.,Christensen, K.V. Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem. 2017 60 8945 8962 5NKS Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4) 2017-03-31 2017-11-01 Mathea, S.,Knapp, S. Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4) To Be Published 0 0 0 0 5O6S 29053960 UbV.B4R, a dimeric ubiquitin variant binding to BIRC4 RING 2017-06-07 2017-11-01 Gabrielsen, M.,Buetow, L.,Nakasone, M.A.,Ahmed, S.F.,Sibbet, G.J.,Smith, B.O.,Zhang, W.,Sidhu, S.S.,Huang, D.T. A General Strategy for Discovery of Inhibitors and Activators of RING and U-box E3 Ligases with Ubiquitin Variants. Mol. Cell 2017 68 456 0 5O6T 29053960 BIRC4 RING in complex with dimeric ubiquitin variant 2017-06-07 2017-11-01 Gabrielsen, M.,Buetow, L.,Nakasone, M.A.,Ahmed, S.F.,Sibbet, G.J.,Smith, B.O.,Zhang, W.,Sidhu, S.S.,Huang, D.T. 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Nature 2017 552 51 56 5OIY 29093501 Structure of the HMPV P oligomerization domain at 2.2 A 2017-07-19 2017-11-15 Renner, M.,Paesen, G.C.,Grison, C.M.,Granier, S.,Grimes, J.M.,Leyrat, C. Structural dissection of human metapneumovirus phosphoprotein using small angle x-ray scattering. Sci Rep 2017 7 14865 14865 5OMT 29165717 Endonuclease NucB 2017-08-01 2017-11-15 Basle, A.,Hewitt, L.,Koh, A.,Lamb, H.K.,Thompson, P.,Burgess, J.G.,Hall, M.J.,Hawkins, A.R.,Murray, H.,Lewis, R.J. Crystal structure of NucB, a biofilm-degrading endonuclease. Nucleic Acids Res. 2018 46 473 484 6EL8 Crystal structure of the Forkhead domain of human FOXN1 in complex with DNA 2017-09-28 2017-11-15 Newman, J.A.,Aitkenhead, H.A.,Pinkas, D.M.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Bountra, C.,Gileadi, O. 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Structure 2017 25 1898 0 5OLR 29255254 Rhamnogalacturonan lyase 2017-07-28 2017-11-29 Luis, A.S.,Briggs, J.,Zhang, X.,Farnell, B.,Ndeh, D.,Labourel, A.,Basle, A.,Cartmell, A.,Terrapon, N.,Stott, K.,Lowe, E.C.,McLean, R.,Shearer, K.,Schuckel, J.,Venditto, I.,Ralet, M.C.,Henrissat, B.,Martens, E.C.,Mosimann, S.C.,Abbott, D.W.,Gilbert, H.J. Dietary pectic glycans are degraded by coordinated enzyme pathways in human colonic Bacteroides. Nat Microbiol 2018 3 210 219 5OLS 29255254 Rhamnogalacturonan lyase 2017-07-28 2017-11-29 Luis, A.S.,Briggs, J.,Zhang, X.,Farnell, B.,Ndeh, D.,Labourel, A.,Basle, A.,Cartmell, A.,Terrapon, N.,Stott, K.,Lowe, E.C.,McLean, R.,Shearer, K.,Schuckel, J.,Venditto, I.,Ralet, M.C.,Henrissat, B.,Martens, E.C.,Mosimann, S.C.,Abbott, D.W.,Gilbert, H.J. Dietary pectic glycans are degraded by coordinated enzyme pathways in human colonic Bacteroides. 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Inhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS To Be Published 0 0 0 0 5O9K 29216544 Crystal structure of Murine Histmaine-Releasing Factor (HRF/TCTP) 2017-06-19 2017-12-20 Dore, K.A.,Kashiwakura, J.I.,McDonnell, J.M.,Gould, H.J.,Kawakami, T.,Sutton, B.J.,Davies, A.M. Crystal structures of murine and human Histamine-Releasing Factor (HRF/TCTP) and a model for HRF dimerisation in mast cell activation. Mol. Immunol. 2017 93 216 222 6EQL 30356213 Crystal Structure of Human Glycogenin-1 (GYG1) Tyr195pIPhe mutant complexed with manganese and UDP 2017-10-13 2017-12-20 Bilyard, M.K.,Bailey, H.J.,Raich, L.,Gafitescu, M.A.,Machida, T.,Iglesias-Fernandez, J.,Lee, S.S.,Spicer, C.D.,Rovira, C.,Yue, W.W.,Davis, B.G. Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis. Nature 2018 563 235 240 6EV3 29259125 Structure of wild type A. niger Fdc1 that has been illuminated with UV light, with prFMN in the iminium and ketimine form 2017-11-01 2017-12-20 Bailey, S.S.,Payne, K.A.P.,Fisher, K.,Marshall, S.A.,Cliff, M.J.,Spiess, R.,Parker, D.A.,Rigby, S.E.J.,Leys, D. The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem. 2018 293 2272 2287 6EV7 29259125 Structure of E282D A. niger Fdc1 with prFMN in the iminium form 2017-11-01 2017-12-20 Bailey, S.S.,Payne, K.A.P.,Fisher, K.,Marshall, S.A.,Cliff, M.J.,Spiess, R.,Parker, D.A.,Rigby, S.E.J.,Leys, D. The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem. 2018 293 2272 2287 5ONU 29372896 Trimeric OmpU structure 2017-08-04 2018-01-03 Li, H.,Zhang, W.,Dong, C. Crystal structure of the outer membrane protein OmpU from Vibrio cholerae at 2.2 angstrom resolution. Acta Crystallogr D Struct Biol 2018 74 21 29 5MOK 28844738 Crystal structure of human IgE-Fc epsilon 3-4 2016-12-14 2018-01-10 Dore, K.A.,Davies, A.M.,Drinkwater, N.,Beavil, A.J.,McDonnell, J.M.,Sutton, B.J. Thermal sensitivity and flexibility of the C epsilon 3 domains in immunoglobulin E. Biochim. Biophys. Acta 2017 1865 1336 1347 5NA1 28801048 NADH:quinone oxidoreductase (NDH-II) from Staphylococcus aureus - holoprotein structure - 2.32 A resolution 2017-02-27 2018-01-10 Sousa, F.M.,Sena, F.V.,Batista, A.P.,Athayde, D.,Brito, J.A.,Archer, M.,Oliveira, A.S.F.,Soares, C.M.,Catarino, T.,Pereira, M.M. The key role of glutamate 172 in the mechanism of type II NADH:quinone oxidoreductase of Staphylococcus aureus. Biochim. Biophys. Acta 2017 1858 823 832 5NW9 29295983 Crystal structure of the complex of Tdp1 with duplex DNA 2017-05-05 2018-01-10 Flett, F.J.,Ruksenaite, E.,Armstrong, L.A.,Bharati, S.,Carloni, R.,Morris, E.R.,Mackay, C.L.,Interthal, H.,Richardson, J.M. Structural basis for DNA 3'-end processing by human tyrosyl-DNA phosphodiesterase 1. Nat Commun 2018 9 24 24 5NWA 29295983 Crystal structure of the complex of Tdp1 with duplex DNA 2017-05-05 2018-01-10 Flett, F.J.,Ruksenaite, E.,Armstrong, L.A.,Bharati, S.,Carloni, R.,Morris, E.R.,Mackay, C.L.,Interthal, H.,Richardson, J.M. Structural basis for DNA 3'-end processing by human tyrosyl-DNA phosphodiesterase 1. Nat Commun 2018 9 24 24 5MSQ Structure of the A domain of carboxylic acid reductase (CAR) from Nocardia iowensis in complex with AMP and iodide 2017-01-05 2018-01-17 Gahloth, D.,Dunstan, M.S.,Quaglia, D.,Klumbys, E.,Lockhart-Cairns, M.P.,Hill, A.M.,Derrington, S.R.,Scrutton, N.S.,Turner, N.J.,Leys, D. Structure and mechanism of carboxylic acid reductase To be published 0 0 0 0 6F3H 29311576 Crystal structure of Dss1 exoribonuclease active site mutant D477N from Candida glabrata 2017-11-28 2018-01-17 Razew, M.,Warkocki, Z.,Taube, M.,Kolondra, A.,Czarnocki-Cieciura, M.,Nowak, E.,Labedzka-Dmoch, K.,Kawinska, A.,Piatkowski, J.,Golik, P.,Kozak, M.,Dziembowski, A.,Nowotny, M. Structural analysis of mtEXO mitochondrial RNA degradosome reveals tight coupling of nuclease and helicase components. Nat Commun 2018 9 97 97 5N5F 30837306 Crystal structure of Haliangium ochraceum encapsulated ferritin 2017-02-13 2018-01-24 He, D.,Piergentili, C.,Ross, J.,Tarrant, E.,Tuck, L.R.,Mackay, C.L.,McIver, Z.,Waldron, K.J.,Clarke, D.J.,Marles-Wright, J. Conservation of the structural and functional architecture of encapsulated ferritins in bacteria and archaea. Biochem.J. 2019 476 975 989 5NJU 29423037 Flavivirus NS5 domain 2017-03-29 2018-01-24 Chatrin, C.,Talapatra, S.K.,Canard, B.,Kozielski, F. The structure of the binary methyltransferase-SAH complex from Zika virus reveals a novel conformation for the mechanism of mRNA capping. Oncotarget 2018 9 3160 3171 5OYN 29339766 Crystal structure of D-xylonate dehydratase in holo-form 2017-09-11 2018-01-24 Rahman, M.M.,Andberg, M.,Koivula, A.,Rouvinen, J.,Hakulinen, N. The crystal structure of D-xylonate dehydratase reveals functional features of enzymes from the Ilv/ED dehydratase family. Sci Rep 2018 8 865 865 6BY0 29968670 Crystal structure of catalase HPII from E. coli in space group P1 2017-12-19 2018-01-24 Simpkin, A.J.,Simkovic, F.,Thomas, J.M.H.,Savko, M.,Lebedev, A.,Uski, V.,Ballard, C.,Wojdyr, M.,Wu, R.,Sanishvili, R.,Xu, Y.,Lisa, M.N.,Buschiazzo, A.,Shepard, W.,Rigden, D.J.,Keegan, R.M. SIMBAD: a sequence-independent molecular-replacement pipeline. Acta Crystallogr D Struct Biol 2018 74 595 605 6FBK Crystal structure of the human WNK2 CCT-like 1 domain in complex with a WNK1 RFXV peptide 2017-12-19 2018-01-24 Pinkas, D.M.,Bufton, J.C.,Burgess-Brown, N.A.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A. Crystal structure of the human WNK2 CCT-like 1 domain in complex with a WNK1 RFXV peptide To Be Published 0 0 0 0 5O3X 29377663 Structural characterization of the fast and promiscuous macrocyclase from plant - apo PCY1 2017-05-25 2018-02-07 Ludewig, H.,Czekster, C.M.,Oueis, E.,Munday, E.S.,Arshad, M.,Synowsky, S.A.,Bent, A.F.,Naismith, J.H. Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol. 2018 13 801 811 5OYC 29467823 GH5 endo-xyloglucanase from Cellvibrio japonicus 2017-09-08 2018-02-07 Attia, M.A.,Nelson, C.E.,Offen, W.A.,Jain, N.,Davies, G.J.,Gardner, J.G.,Brumer, H. In vitro and in vivo characterization of threeCellvibrio japonicusglycoside hydrolase family 5 members reveals potent xyloglucan backbone-cleaving functions. Biotechnol Biofuels 2018 11 45 45 5OYE 29467823 GH5 endo-xyloglucanase from Cellvibrio japonicus 2017-09-08 2018-02-07 Attia, M.A.,Nelson, C.E.,Offen, W.A.,Jain, N.,Davies, G.J.,Gardner, J.G.,Brumer, H. In vitro and in vivo characterization of threeCellvibrio japonicusglycoside hydrolase family 5 members reveals potent xyloglucan backbone-cleaving functions. Biotechnol Biofuels 2018 11 45 45 5OIF 29399991 InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine 2017-07-18 2018-02-14 Prati, F.,Zuccotto, F.,Fletcher, D.,Convery, M.A.,Fernandez-Menendez, R.,Bates, R.,Encinas, L.,Zeng, J.,Chung, C.W.,De Dios Anton, P.,Mendoza-Losana, A.,Mackenzie, C.,Green, S.R.,Huggett, M.,Barros, D.,Wyatt, P.G.,Ray, P.C. Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem 2018 13 672 677 5OIT 29399991 InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine 2017-07-19 2018-02-14 Prati, F.,Zuccotto, F.,Fletcher, D.,Convery, M.A.,Fernandez-Menendez, R.,Bates, R.,Encinas, L.,Zeng, J.,Chung, C.W.,De Dios Anton, P.,Mendoza-Losana, A.,Mackenzie, C.,Green, S.R.,Huggett, M.,Barros, D.,Wyatt, P.G.,Ray, P.C. Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem 2018 13 672 677 6FFX 29384657 Crystal structure of R. ruber ADH-A, mutant F43H 2018-01-09 2018-02-14 Hamnevik, E.,Maurer, D.,Enugala, T.R.,Chu, T.,Lofgren, R.,Dobritzsch, D.,Widersten, M. Directed Evolution of Alcohol Dehydrogenase for Improved Stereoselective Redox Transformations of 1-Phenylethane-1,2-diol and Its Corresponding Acyloin. 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Acs Infect Dis. 2019 5 131 140 5O7O 29428557 The crystal structure of DfoC, the desferrioxamine biosynthetic pathway acetyltransferase/Non-Ribosomal Peptide Synthetase (NRPS)-Independent Siderophore (NIS) from the fire blight disease pathogen Erwinia amylovora 2017-06-09 2018-02-28 Salomone-Stagni, M.,Bartho, J.D.,Polsinelli, I.,Bellini, D.,Walsh, M.A.,Demitri, N.,Benini, S. A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J. Struct. Biol. 2018 202 236 249 5O8R 29428557 The crystal structure of DfoA bound to FAD and NADP; the desferrioxamine biosynthetic pathway cadaverine monooxygenase from the fire blight disease pathogen Erwinia amylovora 2017-06-14 2018-02-28 Salomone-Stagni, M.,Bartho, J.D.,Polsinelli, I.,Bellini, D.,Walsh, M.A.,Demitri, N.,Benini, S. A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J. Struct. 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Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5ORJ 29732088 The crystal structure of CK2alpha in complex with compound 3 2017-08-16 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5ORK 29732088 The crystal structure of CK2alpha in complex with compound 6 2017-08-16 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OT5 29732088 The crystal structure of CK2alpha in complex with compound 24 2017-08-21 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OTH 29732088 The crystal structure of CK2alpha in complex with compound 26 2017-08-22 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OTI 29732088 The crystal structure of CK2alpha in complex with compound 27 2017-08-22 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OTL 29732088 The crystal structure of CK2alpha in complex with compound 29 2017-08-22 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OUE 29732088 The crystal structure of CK2alpha in complex with compound 20 2017-08-23 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5OUM 29732088 The crystal structure of CK2alpha in complex with compound 21 2017-08-24 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 6EYT 29449376 Crystal structure of the Salmonella effector SseK3 in complex with UDP-GlcNAc and Manganese 2017-11-13 2018-02-28 Esposito, D.,Gunster, R.A.,Martino, L.,El Omari, K.,Wagner, A.,Thurston, T.L.M.,Rittinger, K. Structural basis for the glycosyltransferase activity of theSalmonellaeffector SseK3. J. Biol. Chem. 2018 293 5064 5078 6F3J 29453094 The crystal structure of Glycogen Phosphorylase in complex with 10a 2017-11-28 2018-02-28 Kun, S.,Begum, J.,Kyriakis, E.,Stamati, E.C.V.,Barkas, T.A.,Szennyes, E.,Bokor, E.,Szabo, K.E.,Stravodimos, G.A.,Sipos, A.,Docsa, T.,Gergely, P.,Moffatt, C.,Patraskaki, M.S.,Kokolaki, M.C.,Gkerdi, A.,Skamnaki, V.T.,Leonidas, D.D.,Somsak, L.,Hayes, J.M. A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem 2018 147 266 278 6F3L 29453094 The crystal structure of Glycogen Phosphorylase in complex with 10b 2017-11-28 2018-02-28 Kun, S.,Begum, J.,Kyriakis, E.,Stamati, E.C.V.,Barkas, T.A.,Szennyes, E.,Bokor, E.,Szabo, K.E.,Stravodimos, G.A.,Sipos, A.,Docsa, T.,Gergely, P.,Moffatt, C.,Patraskaki, M.S.,Kokolaki, M.C.,Gkerdi, A.,Skamnaki, V.T.,Leonidas, D.D.,Somsak, L.,Hayes, J.M. A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem 2018 147 266 278 6F3R 29453094 The crystal structure of Glycogen Phosphorylase in complex with 10c 2017-11-28 2018-02-28 Kun, S.,Begum, J.,Kyriakis, E.,Stamati, E.C.V.,Barkas, T.A.,Szennyes, E.,Bokor, E.,Szabo, K.E.,Stravodimos, G.A.,Sipos, A.,Docsa, T.,Gergely, P.,Moffatt, C.,Patraskaki, M.S.,Kokolaki, M.C.,Gkerdi, A.,Skamnaki, V.T.,Leonidas, D.D.,Somsak, L.,Hayes, J.M. A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem 2018 147 266 278 6F3S 29453094 The crystal structure of Glycogen Phosphorylase in complex with 10d 2017-11-28 2018-02-28 Kun, S.,Begum, J.,Kyriakis, E.,Stamati, E.C.V.,Barkas, T.A.,Szennyes, E.,Bokor, E.,Szabo, K.E.,Stravodimos, G.A.,Sipos, A.,Docsa, T.,Gergely, P.,Moffatt, C.,Patraskaki, M.S.,Kokolaki, M.C.,Gkerdi, A.,Skamnaki, V.T.,Leonidas, D.D.,Somsak, L.,Hayes, J.M. A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem 2018 147 266 278 6F3U 29453094 The crystal structure of Glycogen Phosphorylase in complex with 10h 2017-11-28 2018-02-28 Kun, S.,Begum, J.,Kyriakis, E.,Stamati, E.C.V.,Barkas, T.A.,Szennyes, E.,Bokor, E.,Szabo, K.E.,Stravodimos, G.A.,Sipos, A.,Docsa, T.,Gergely, P.,Moffatt, C.,Patraskaki, M.S.,Kokolaki, M.C.,Gkerdi, A.,Skamnaki, V.T.,Leonidas, D.D.,Somsak, L.,Hayes, J.M. A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem 2018 147 266 278 5N56 29308487 Staphylococcus aureus Mn-dependent superoxide dismutase SodA 2017-02-13 2018-03-07 Barwinska-Sendra, A.,Basle, A.,Waldron, K.J.,Un, S. A charge polarization model for the metal-specific activity of superoxide dismutases. Phys Chem Chem Phys 2018 20 2363 2372 5N57 29308487 Staphylococcus aureus cambialistic superoxide dismutase SodM 2017-02-13 2018-03-07 Barwinska-Sendra, A.,Basle, A.,Waldron, K.J.,Un, S. A charge polarization model for the metal-specific activity of superoxide dismutases. Phys Chem Chem Phys 2018 20 2363 2372 5N5G 30430727 Crystal structure of di-zinc metallo-beta-lactamase VIM-1 2017-02-14 2018-03-07 Salimraj, R.,Hinchliffe, P.,Kosmopoulou, M.,Tyrrell, J.M.,Brem, J.,van Berkel, S.S.,Verma, A.,Owens, R.J.,McDonough, M.A.,Walsh, T.R.,Schofield, C.J.,Spencer, J. Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases. FEBS J. 2019 286 169 183 5OVA 29473168 Apo PDZ domain from rat Shank3 2017-08-28 2018-03-07 Ponna, S.K.,Ruskamo, S.,Myllykoski, M.,Keller, C.,Boeckers, T.M.,Kursula, P. Structural basis for PDZ domain interactions in the post-synaptic density scaffolding protein Shank3. J. Neurochem. 2018 145 449 463 5OVC 29473168 PDZ domain from rat Shank3 bound to the C terminus of GKAP 2017-08-28 2018-03-07 Ponna, S.K.,Ruskamo, S.,Myllykoski, M.,Keller, C.,Boeckers, T.M.,Kursula, P. Structural basis for PDZ domain interactions in the post-synaptic density scaffolding protein Shank3. J. Neurochem. 2018 145 449 463 6BQO 29526432 Structure of a dual topology fluoride channel with monobody S8 2017-11-28 2018-03-07 McIlwain, B.C.,Newstead, S.,Stockbridge, R.B. Cork-in-Bottle Occlusion of Fluoride Ion Channels by Crystallization Chaperones. Structure 2018 26 635 0 6BQO 29526432 Structure of a dual topology fluoride channel with monobody S8 2017-11-28 2018-03-07 McIlwain, B.C.,Newstead, S.,Stockbridge, R.B. Cork-in-Bottle Occlusion of Fluoride Ion Channels by Crystallization Chaperones. Structure 2018 26 635 0 5G5V 29672041 Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 2016-06-06 2018-03-14 Blaazer, A.R.,Singh, A.K.,de Heuvel, E.,Edink, E.,Orrling, K.M.,Veerman, J.J.N.,van den Bergh, T.,Jansen, C.,Balasubramaniam, E.,Mooij, W.J.,Custers, H.,Sijm, M.,Tagoe, D.N.A.,Kalejaiye, T.D.,Munday, J.C.,Tenor, H.,Matheeussen, A.,Wijtmans, M.,Siderius, M.,de Graaf, C.,Maes, L.,de Koning, H.P.,Bailey, D.S.,Sterk, G.J.,de Esch, I.J.P.,Brown, D.G.,Leurs, R. Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem. 2018 61 3870 3888 5L8Y 29672041 Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 2016-06-08 2018-03-14 Blaazer, A.R.,Singh, A.K.,de Heuvel, E.,Edink, E.,Orrling, K.M.,Veerman, J.J.N.,van den Bergh, T.,Jansen, C.,Balasubramaniam, E.,Mooij, W.J.,Custers, H.,Sijm, M.,Tagoe, D.N.A.,Kalejaiye, T.D.,Munday, J.C.,Tenor, H.,Matheeussen, A.,Wijtmans, M.,Siderius, M.,de Graaf, C.,Maes, L.,de Koning, H.P.,Bailey, D.S.,Sterk, G.J.,de Esch, I.J.P.,Brown, D.G.,Leurs, R. Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem. 2018 61 3870 3888 5MXR 30427656 Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor 2017-01-24 2018-03-14 Leiris, S.,Coelho, A.,Castandet, J.,Bayet, M.,Lozano, C.,Bougnon, J.,Bousquet, J.,Everett, M.,Lemonnier, M.,Sprynski, N.,Zalacain, M.,Pallin, T.D.,Cramp, M.C.,Jennings, N.,Raphy, G.,Jones, M.W.,Pattipati, R.,Shankar, B.,Sivasubrahmanyam, R.,Soodhagani, A.K.,Juventhala, R.R.,Pottabathini, N.,Pothukanuri, S.,Benvenuti, M.,Pozzi, C.,Mangani, S.,De Luca, F.,Cerboni, G.,Docquier, J.D.,Davies, D.T. SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model. Acs Infect Dis. 2019 5 131 140 5N7Z glycosyltransferase in LPS biosynthesis 2017-02-21 2018-03-14 Ashworth, G.J.,Zhang, Z. glycosyltransferase in LPS biosynthesis To Be Published 0 0 0 0 5NFN JMJD7 IN COMPLEX WITH MN AND 2OG IN THE H32 FORM 2017-03-14 2018-03-14 Markolovic, S.,Zhuang, Q.,Wilkins, S.E.,Eaton, C.,Katz, M.J.,Smith, H.E.,Lesniak, R.K.,Hall, C.,Struwe, W.B.,Konietzny, R.,Davis, S.,Yang, M.,Ge, W.,Benesch, J.L.,Kessler, B.M.,Ratcliffe, P.J.,Cockman, M.E.,Fischer, R.,Wappner, P.,Chowdhury, R.,Coleman, M.L.,Schofield, C.J. (3S)-Lysyl hydroxylation of TRAFAC GTPases is catalyzed by the human Jumonji-C oxygenase JMJD7. To Be Published 0 0 0 0 5OO0 29480525 Cdk2(WT) covalent adduct with D28 at C177 2017-08-04 2018-03-14 Craven, G.B.,Affron, D.P.,Allen, C.E.,Matthies, S.,Greener, J.G.,Morgan, R.M.L.,Tate, E.W.,Armstrong, A.,Mann, D.J. High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery. Angew. Chem. Int. Ed. Engl. 2018 57 5257 5261 5NBU Crystal structure of native alpha-1-antitrypsin with seven stabilising mutations 2017-03-02 2018-03-21 Johnson, D.J.D.,Pomowski, A.,Huntington, J.A. CRYSTAL STRUCTURE OF THE Z VARIANT OF ALPHA-1-ANTITRYPSIN REVEALS STRUCTURAL AND DYNAMICAL CHANGES AND SUPPORTS A C-TERMINAL DOMAIN SWAP MECHANISM OF POLYMERIZATION To Be Published 0 0 0 0 5NN7 29596604 KSHV uracil-DNA glycosylase, apo form 2017-04-08 2018-03-21 Earl, C.,Bagneris, C.,Zeman, K.,Cole, A.,Barrett, T.,Savva, R. A structurally conserved motif in gamma-herpesvirus uracil-DNA glycosylases elicits duplex nucleotide-flipping. Nucleic Acids Res. 2018 46 4286 4300 5NNU 29596604 KSHV uracil-DNA glycosylase, product complex with dsDNA exhibiting duplex nucleotide flipping 2017-04-10 2018-03-21 Earl, C.,Bagneris, C.,Zeman, K.,Cole, A.,Barrett, T.,Savva, R. A structurally conserved motif in gamma-herpesvirus uracil-DNA glycosylases elicits duplex nucleotide-flipping. Nucleic Acids Res. 2018 46 4286 4300 5NY0 29507249 L. reuters 100-23 SRRP 2017-05-11 2018-03-21 Sequeira, S.,Kavanaugh, D.,MacKenzie, D.A.,Suligoj, T.,Walpole, S.,Leclaire, C.,Gunning, A.P.,Latousakis, D.,Willats, W.G.T.,Angulo, J.,Dong, C.,Juge, N. Structural basis for the role of serine-rich repeat proteins from Lactobacillus reuteriin gut microbe-host interactions. Proc. Natl. Acad. Sci. U.S.A. 2018 115 0 0 6F0T 29481797 Crystal structure of Pizza6-SFW 2017-11-20 2018-03-21 Noguchi, H.,Mylemans, B.,De Zitter, E.,Van Meervelt, L.,Tame, J.R.H.,Voet, A. Design of tryptophan-containing mutants of the symmetrical Pizza protein for biophysical studies. Biochem. Biophys. Res. Commun. 2018 497 1038 1042 6FAM 29508463 Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-2-aminodeoxymannojirimycin 2017-12-15 2018-03-21 Fernandes, P.Z.,Petricevic, M.,Sobala, L.,Davies, G.J.,Williams, S.J. Exploration of Strategies for Mechanism-Based Inhibitor Design for Family GH99 endo-alpha-1,2-Mannanases. Chemistry 2018 24 7464 7473 6FAR 29508463 Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-mannoimidazole 2017-12-16 2018-03-21 Fernandes, P.Z.,Petricevic, M.,Sobala, L.,Davies, G.J.,Williams, S.J. Exploration of Strategies for Mechanism-Based Inhibitor Design for Family GH99 endo-alpha-1,2-Mannanases. Chemistry 2018 24 7464 7473 5OU1 29547284 M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) 2017-08-23 2018-03-28 Trapero, A.,Pacitto, A.,Singh, V.,Sabbah, M.,Coyne, A.G.,Mizrahi, V.,Blundell, T.L.,Ascher, D.B.,Abell, C. Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem. 2018 61 2806 2822 5OU2 29547284 M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) 2017-08-23 2018-03-28 Trapero, A.,Pacitto, A.,Singh, V.,Sabbah, M.,Coyne, A.G.,Mizrahi, V.,Blundell, T.L.,Ascher, D.B.,Abell, C. Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem. 2018 61 2806 2822 6FV0 30320553 Crystal structure of the TPR domain of KLC1 in complex with the C-terminal peptide of torsinA 2018-02-28 2018-03-28 Pernigo, S.,Chegkazi, M.S.,Yip, Y.Y.,Treacy, C.,Glorani, G.,Hansen, K.,Politis, A.,Bui, S.,Dodding, M.P.,Steiner, R.A. Structural basis for isoform-specific kinesin-1 recognition of Y-acidic cargo adaptors. Elife 2018 7 0 0 6FGE 29576527 Crystal structure of human ZUFSP/ZUP1 in complex with ubiquitin 2018-01-10 2018-04-04 Kwasna, D.,Abdul Rehman, S.A.,Natarajan, J.,Matthews, S.,Madden, R.,De Cesare, V.,Weidlich, S.,Virdee, S.,Ahel, I.,Gibbs-Seymour, I.,Kulathu, Y. Discovery and Characterization of ZUFSP/ZUP1, a Distinct Deubiquitinase Class Important for Genome Stability. Mol. Cell 2018 70 150 0 5OQG 29599287 Crystal structure of a single chain trimer composed of the MHC I heavy chain H-2Kb W167A, beta-2microglobulin, and and ovalbumin-derived peptide. 2017-08-11 2018-04-11 Papakyriakou, A.,Reeves, E.,Beton, M.,Mikolajek, H.,Douglas, L.,Cooper, G.,Elliott, T.,Werner, J.M.,James, E. The partial dissociation of MHC class I-bound peptides exposes their N terminus to trimming by endoplasmic reticulum aminopeptidase 1. J. Biol. Chem. 2018 293 7538 7548 5Z0V 29467384 Structural insight into the Zika virus capsid encapsulating the viral genome 2017-12-21 2018-04-11 Li, T.,Zhao, Q.,Yang, X.,Chen, C.,Yang, K.,Wu, C.,Zhang, T.,Duan, Y.,Xue, X.,Mi, K.,Ji, X.,Wang, Z.,Yang, H. Structural insight into the Zika virus capsid encapsulating the viral genome. Cell Res. 2018 28 497 499 6EGS 29601100 Crystal structure of the GalNAc-T2 F104S mutant in complex with UDP-GalNAc 2017-09-12 2018-04-11 de Las Rivas, M.,Coelho, H.,Diniz, A.,Lira-Navarrete, E.,Companon, I.,Jimenez-Barbero, J.,Schjoldager, K.T.,Bennett, E.P.,Vakhrushev, S.Y.,Clausen, H.,Corzana, F.,Marcelo, F.,Hurtado-Guerrero, R. Structural Analysis of a GalNAc-T2 Mutant Reveals an Induced-Fit Catalytic Mechanism for GalNAc-Ts. Chemistry 2018 24 8382 8392 6G4Q Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2 2018-03-28 2018-04-11 Bailey, H.J.,Shrestha, L.,Rembeza, E.,Sorrell, F.J.,Strain-Damerell, C.,Burgess-Brown, N.,Arrowsmith, C.,Edwards, A.,Bountra, C.,Yue, W.W. Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2 To Be Published 0 0 0 0 6EN9 29555844 E. coli Hydrogenase-2 (hydrogen reduced form) 2017-10-04 2018-04-18 Beaton, S.E.,Evans, R.M.,Finney, A.J.,Lamont, C.M.,Armstrong, F.A.,Sargent, F.,Carr, S.B. The structure of hydrogenase-2 fromEscherichia coli: implications for H2-driven proton pumping. Biochem. J. 2018 475 1353 1370 6G33 29601130 Crystal structure of CLK1 in complex with 5-iodotubercidin 2018-03-24 2018-04-18 Heroven, C.,Georgi, V.,Ganotra, G.K.,Brennan, P.,Wolfreys, F.,Wade, R.C.,Fernandez-Montalvan, A.E.,Chaikuad, A.,Knapp, S. Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl. 2018 57 7220 7224 5NQ0 29772011 Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting DFEREGYSL 2017-04-19 2018-04-25 Tungatt, K.,Dolton, G.,Morgan, S.B.,Attaf, M.,Fuller, A.,Whalley, T.,Hemmink, J.D.,Porter, E.,Szomolay, B.,Montoya, M.,Hammond, J.A.,Miles, J.J.,Cole, D.K.,Townsend, A.,Bailey, M.,Rizkallah, P.J.,Charleston, B.,Tchilian, E.,Sewell, A.K. Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog. 2018 14 0 0 5NQ3 29772011 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, with human beta2 micro globulin, presenting EFEDLTFLA 2017-04-19 2018-04-25 Tungatt, K.,Dolton, G.,Morgan, S.B.,Attaf, M.,Fuller, A.,Whalley, T.,Hemmink, J.D.,Porter, E.,Szomolay, B.,Montoya, M.,Hammond, J.A.,Miles, J.J.,Cole, D.K.,Townsend, A.,Bailey, M.,Rizkallah, P.J.,Charleston, B.,Tchilian, E.,Sewell, A.K. Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig. Plos Pathog. 2018 14 0 0 6EHD 29657131 OmpT (in-vitro folded), an outer membrane protein of Vibrio cholerae 2017-09-13 2018-04-25 Pathania, M.,Acosta-Gutierrez, S.,Bhamidimarri, S.P.,Basle, A.,Winterhalter, M.,Ceccarelli, M.,van den Berg, B. Unusual Constriction Zones in the Major Porins OmpU and OmpT from Vibrio cholerae. Structure 2018 26 708 0 6EHF 29657131 OmpT (in-vitro folded), an outer membrane protein Vibrio cholerae (trimer form) 2017-09-13 2018-04-25 Pathania, M.,Acosta-Gutierrez, S.,Bhamidimarri, S.P.,Basle, A.,Winterhalter, M.,Ceccarelli, M.,van den Berg, B. Unusual Constriction Zones in the Major Porins OmpU and OmpT from Vibrio cholerae. Structure 2018 26 708 0 6FU5 30026309 Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 2018-02-26 2018-04-25 Hrdinka, M.,Schlicher, L.,Dai, B.,Pinkas, D.M.,Bufton, J.C.,Picaud, S.,Ward, J.A.,Rogers, C.,Suebsuwong, C.,Nikhar, S.,Cuny, G.D.,Huber, K.V.,Filippakopoulos, P.,Bullock, A.N.,Degterev, A.,Gyrd-Hansen, M. Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling. EMBO J. 2018 37 0 0 6EIY Crystal structure of KDM5B in complex with KDOPZ000034a. 2017-09-19 2018-05-02 srikannathasan, v. Crystal structure of KDM5B in complex with KDOPZ000034a. to be published 0 0 0 0 6EJ0 Crystal structure of KDM5B in complex with KDOPZ000049a. 2017-09-19 2018-05-02 srikannathasan, v. Crystal structure of KDM5B in complex with KDOPZ000049a. to be published 0 0 0 0 6EWG 29847808 Oreochromis niloticus CEP120 second C2 domain (C2B) 2017-11-04 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 6F91 29717710 Structure of the family GH92 alpha-mannosidase BT3965 from Bacteroides thetaiotaomicron 2017-12-13 2018-05-02 Thompson, A.J.,Spears, R.J.,Zhu, Y.,Suits, M.D.L.,Williams, S.J.,Gilbert, H.J.,Davies, G.J. Bacteroides thetaiotaomicron generates diverse alpha-mannosidase activities through subtle evolution of a distal substrate-binding motif. Acta Crystallogr D Struct Biol 2018 74 394 404 5MHA D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with a mixture of 2-ketohexanoic acid and 2-hydroxyhexanoic acid, and NADPH (1.57 A resolution) 2016-11-23 2018-05-09 Domenech Perez, J.,Pramanpol, N.,Baker, P.J.,Bisson, C.,Harding, S.E.,Rice, D.W.,Ferrer, J. Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism To Be Published 0 0 0 0 5MHA D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with a mixture of 2-ketohexanoic acid and 2-hydroxyhexanoic acid, and NADPH (1.57 A resolution) 2016-11-23 2018-05-09 Domenech Perez, J.,Pramanpol, N.,Baker, P.J.,Bisson, C.,Harding, S.E.,Rice, D.W.,Ferrer, J. Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism To Be Published 0 0 0 0 5O1A 29702446 p53 cancer mutant Y220C in complex with compound MB240 2017-05-18 2018-05-09 Baud, M.G.J.,Bauer, M.R.,Verduci, L.,Dingler, F.A.,Patel, K.J.,Horil Roy, D.,Joerger, A.C.,Fersht, A.R. Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem 2018 152 101 114 5O1I 29702446 p53 cancer mutant Y220C in complex with compound MB710 2017-05-18 2018-05-09 Baud, M.G.J.,Bauer, M.R.,Verduci, L.,Dingler, F.A.,Patel, K.J.,Horil Roy, D.,Joerger, A.C.,Fersht, A.R. Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem 2018 152 101 114 5NFQ 30386778 Novel epoxide hydrolases belonging to the alpha/beta hydrolases superfamily in metagenomes from hot environments 2017-03-15 2018-05-16 Ferrandi, E.E.,Sayer, C.,De Rose, S.A.,Guazzelli, E.,Marchesi, C.,Saneei, V.,Isupov, M.N.,Littlechild, J.A.,Monti, D. New Thermophilic alpha / beta Class Epoxide Hydrolases Found in Metagenomes From Hot Environments. Front Bioeng Biotechnol 2018 6 144 144 5NFU 31685831 The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with LHSpTA peptide 2017-03-16 2018-05-16 Sharma, P.,Mahen, R.,Rossmann, M.,Stokes, J.E.,Hardwick, B.,Huggins, D.J.,Emery, A.,Kunciw, D.L.,Hyvonen, M.,Spring, D.R.,McKenzie, G.J.,Venkitaraman, A.R. A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation. Sci Rep 2019 9 15930 15930 5NG7 30386778 Novel epoxide hydrolases belonging to the alpha/beta hydrolases superfamily in metagenomes from hot environments 2017-03-17 2018-05-16 Ferrandi, E.E.,Sayer, C.,De Rose, S.A.,Guazzelli, E.,Marchesi, C.,Saneei, V.,Isupov, M.N.,Littlechild, J.A.,Monti, D. New Thermophilic alpha / beta Class Epoxide Hydrolases Found in Metagenomes From Hot Environments. Front Bioeng Biotechnol 2018 6 144 144 5NJE 31685831 The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with Alpha-Bromo-3-Iodotoluene. 2017-03-28 2018-05-16 Sharma, P.,Mahen, R.,Rossmann, M.,Stokes, J.E.,Hardwick, B.,Huggins, D.J.,Emery, A.,Kunciw, D.L.,Hyvonen, M.,Spring, D.R.,McKenzie, G.J.,Venkitaraman, A.R. A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation. Sci Rep 2019 9 15930 15930 5NP8 31401411 PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid) 2017-04-13 2018-05-16 Bilsland, A.E.,Liu, Y.,Turnbull, A.,Sumpton, D.,Stevenson, K.,Cairney, C.J.,Boyd, S.M.,Roffey, J.,Jenkinson, D.,Keith, W.N. A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation. Neoplasia 2019 21 893 907 5NT1 29739942 Complex of influenza A NS1 effector domain with TRIM25 coiled coil 2017-04-27 2018-05-16 Koliopoulos, M.G.,Lethier, M.,van der Veen, A.G.,Haubrich, K.,Hennig, J.,Kowalinski, E.,Stevens, R.V.,Martin, S.R.,Reis E Sousa, C.,Cusack, S.,Rittinger, K. Molecular mechanism of influenza A NS1-mediated TRIM25 recognition and inhibition. Nat Commun 2018 9 1820 1820 5O4V 29760414 P.vivax NMT with aminomethylindazole and quinoline inhibitors bound 2017-05-31 2018-05-16 Mousnier, A.,Bell, A.S.,Swieboda, D.P.,Morales-Sanfrutos, J.,Perez-Dorado, I.,Brannigan, J.A.,Newman, J.,Ritzefeld, M.,Hutton, J.A.,Guedan, A.,Asfor, A.S.,Robinson, S.W.,Hopkins-Navratilova, I.,Wilkinson, A.J.,Johnston, S.L.,Leatherbarrow, R.J.,Tuthill, T.J.,Solari, R.,Tate, E.W. Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem 2018 10 599 606 5O6J 29760414 Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-1031 2017-06-06 2018-05-16 Mousnier, A.,Bell, A.S.,Swieboda, D.P.,Morales-Sanfrutos, J.,Perez-Dorado, I.,Brannigan, J.A.,Newman, J.,Ritzefeld, M.,Hutton, J.A.,Guedan, A.,Asfor, A.S.,Robinson, S.W.,Hopkins-Navratilova, I.,Wilkinson, A.J.,Johnston, S.L.,Leatherbarrow, R.J.,Tuthill, T.J.,Solari, R.,Tate, E.W. Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem 2018 10 599 606 5OCM 29733377 Imine Reductase from Streptosporangium roseum in complex with NADP+ and 2,2,2-trifluoroacetophenone hydrate 2017-07-03 2018-05-16 Lenz, M.,Fademrecht, S.,Sharma, M.,Pleiss, J.,Grogan, G.,Nestl, B.M. New imine-reducing enzymes from beta-hydroxyacid dehydrogenases by single amino acid substitutions. Protein Eng. Des. Sel. 2018 31 109 120 6FT8 29723265 Crystal structure of CLK1 in complex with inhibitor 8g 2018-02-20 2018-05-16 Walter, A.,Chaikuad, A.,Helmer, R.,Loaec, N.,Preu, L.,Ott, I.,Knapp, S.,Meijer, L.,Kunick, C. Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS ONE 2018 13 0 0 6FV3 29728457 Crystal structure of N-acetyl-D-glucosamine-6-phosphate deacetylase from Mycobacterium smegmatis. 2018-02-28 2018-05-16 Ahangar, M.S.,Furze, C.M.,Guy, C.S.,Cooper, C.,Maskew, K.S.,Graham, B.,Cameron, A.D.,Fullam, E. Structural and functional determination of homologs of theMycobacterium tuberculosis N-acetylglucosamine-6-phosphate deacetylase (NagA). J. Biol. Chem. 2018 293 9770 9783 5NT2 29739942 Complex of influenza A NS1 with TRIM25 coiled coil domain 2017-04-27 2018-05-23 Koliopoulos, M.G.,Lethier, M.,van der Veen, A.G.,Haubrich, K.,Hennig, J.,Kowalinski, E.,Stevens, R.V.,Martin, S.R.,Reis E Sousa, C.,Cusack, S.,Rittinger, K. Molecular mechanism of influenza A NS1-mediated TRIM25 recognition and inhibition. Nat Commun 2018 9 1820 1820 6G0W 29748053 Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72 2018-03-20 2018-05-23 Holechek, J.,Lease, R.,Thorsell, A.G.,Karlberg, T.,McCadden, C.,Grant, R.,Keen, A.,Callahan, E.,Schuler, H.,Ferraris, D. Design, synthesis and evaluation of potent and selective inhibitors of mono-(ADP-ribosyl)transferases PARP10 and PARP14. Bioorg. Med. Chem. Lett. 2018 28 2050 2054 6G21 Crystal structure of an esterase from Aspergillus oryzae 2018-03-22 2018-05-23 Moroz, O.V.,Blagova, E.,Davies, G.J.,Wilson, K.S. Crystal structure of an esterase from Aspergillus oryzae To Be Published 0 0 0 0 6G9B 29741894 Crystal structure of Ebolavirus glycoprotein in complex with imipramine 2018-04-10 2018-05-23 Zhao, Y.,Ren, J.,Fry, E.E.,Xiao, J.,Townsend, A.R.,Stuart, D.I. Structures of Ebola Virus Glycoprotein Complexes with Tricyclic Antidepressant and Antipsychotic Drugs. J. Med. 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Chem. 2018 61 7261 7272 6GKV 29791083 Crystal structure of Coclaurine N-Methyltransferase (CNMT) bound to N-methylheliamine and SAH 2018-05-22 2018-06-06 Bennett, M.R.,Thompson, M.L.,Shepherd, S.A.,Dunstan, M.S.,Herbert, A.J.,Smith, D.R.M.,Cronin, V.A.,Menon, B.R.K.,Levy, C.,Micklefield, J. Structure and Biocatalytic Scope of Coclaurine N-Methyltransferase. Angew. Chem. Int. Ed. Engl. 2018 57 10600 10604 6GKY 29791083 Crystal structure of Coclaurine N-Methyltransferase (CNMT) bound to N-methylheliamine and SAH 2018-05-22 2018-06-06 Bennett, M.R.,Thompson, M.L.,Shepherd, S.A.,Dunstan, M.S.,Herbert, A.J.,Smith, D.R.M.,Cronin, V.A.,Menon, B.R.K.,Levy, C.,Micklefield, J. Structure and Biocatalytic Scope of Coclaurine N-Methyltransferase. Angew. Chem. Int. Ed. Engl. 2018 57 10600 10604 6FUB 29988155 Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikE with the HMA domain of Pikm-1 from rice (Oryza sativa) 2018-02-26 2018-06-13 De la Concepcion, J.C.,Franceschetti, M.,Maqbool, A.,Saitoh, H.,Terauchi, R.,Kamoun, S.,Banfield, M.J. Polymorphic residues in rice NLRs expand binding and response to effectors of the blast pathogen. Nat Plants 2018 4 576 585 6FUD 29988155 Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikA with the HMA domain of Pikm-1 from rice (Oryza sativa) 2018-02-26 2018-06-13 De la Concepcion, J.C.,Franceschetti, M.,Maqbool, A.,Saitoh, H.,Terauchi, R.,Kamoun, S.,Banfield, M.J. Polymorphic residues in rice NLRs expand binding and response to effectors of the blast pathogen. Nat Plants 2018 4 576 585 6GGY 29856496 Paenibacillus sp. 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A complete structural characterization of the desferrioxamine E biosynthetic pathway from the fire blight pathogen Erwinia amylovora. J.Struct.Biol. 2018 202 236 249 5O8T 31709057 Crystal structure of wild type Aplysia californica AChBP in complex with strychnine 2017-06-14 2018-06-27 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 5O9C Crystal structure of Omp36 from Enterobacter aerogenes 2017-06-17 2018-06-27 Ferrara, L.,Naismith, J. Crystal structure of Omp36 from Enterobacter aerogenes To Be Published 0 0 0 0 6FJA Crystal structure of T2D three-domain heme-Cu nitrite reductase from Ralstonia pickettii 2018-01-21 2018-06-27 Dong, J.,Sasaki, D.,Eady, R.,Antonyuk, S.V.,Hasnain, S.S. Activation of redox tyrosine switch is required for ligand binding at the catalytic site in heme-cu nitrite reductases To be published 0 0 0 0 6G3Z 29812914 Sulfolobus sulfataricus 2-keto-3-deoxygluconate (KDG) aldolase complex with D-KDPG 2018-03-26 2018-06-27 Zaitsev, V.,Johnsen, U.,Reher, M.,Ortjohann, M.,Taylor, G.L.,Danson, M.J.,Schonheit, P.,Crennell, S.J. Insights into the Substrate Specificity of Archaeal Entner-Doudoroff Aldolases: The Structures of Picrophilus torridus 2-Keto-3-deoxygluconate Aldolase and Sulfolobus solfataricus 2-Keto-3-deoxy-6-phosphogluconate Aldolase in Complex with 2-Keto-3-deoxy-6-phosphogluconate. Biochemistry 2018 57 3797 3806 5NCB 29950589 Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with guaiacol. 2017-03-03 2018-07-04 Mallinson, S.J.B.,Machovina, M.M.,Silveira, R.L.,Garcia-Borras, M.,Gallup, N.,Johnson, C.W.,Allen, M.D.,Skaf, M.S.,Crowley, M.F.,Neidle, E.L.,Houk, K.N.,Beckham, G.T.,DuBois, J.L.,McGeehan, J.E. A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun 2018 9 2487 2487 5OD3 Crystal structure of R. ruber ADH-A, mutant Y54G, L119Y 2017-07-04 2018-07-04 Maurer, D.,Enugala, T.R.,Hamnevik, E.,Bauer, P.,Luking, M.,Petrovic, D.,Hillier, H.,Kamerlin, S.C.L.,Dobritzsch, D.,Widersten, M. Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases Acs Catalysis 2018 8 0 0 5OGX 29950589 Crystal structure of Amycolatopsis cytochrome P450 reductase GcoB. 2017-07-13 2018-07-04 Mallinson, S.J.B.,Machovina, M.M.,Silveira, R.L.,Garcia-Borras, M.,Gallup, N.,Johnson, C.W.,Allen, M.D.,Skaf, M.S.,Crowley, M.F.,Neidle, E.L.,Houk, K.N.,Beckham, G.T.,DuBois, J.L.,McGeehan, J.E. A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun 2018 9 2487 2487 6DKW 29944371 Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 3. 2018-05-31 2018-07-11 Bagal, S.K.,Andrews, M.,Bechle, B.M.,Bian, J.,Bilsland, J.,Blakemore, D.C.,Braganza, J.F.,Bungay, P.J.,Corbett, M.S.,Cronin, C.N.,Cui, J.J.,Dias, R.,Flanagan, N.J.,Greasley, S.E.,Grimley, R.,James, K.,Johnson, E.,Kitching, L.,Kraus, M.L.,McAlpine, I.,Nagata, A.,Ninkovic, S.,Omoto, K.,Scales, S.,Skerratt, S.E.,Sun, J.,Tran-Dube, M.,Waldron, G.J.,Wang, F.,Warmus, J.S. Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem. 2018 61 6779 6800 6GFZ 29949369 pVHL:EloB:EloC in complex with modified VH032 containing (3S,4S)-3-fluoro-4-hydroxyproline (ligand 14b) 2018-05-02 2018-07-11 Testa, A.,Lucas, X.,Castro, G.V.,Chan, K.H.,Wright, J.E.,Runcie, A.C.,Gadd, M.S.,Harrison, W.T.A.,Ko, E.J.,Fletcher, D.,Ciulli, A. 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation. J. Am. Chem. Soc. 2018 140 9299 9313 6GJT 30002845 Chlamydia protein Pgp3 studied at high resolution in a new crystal form 2018-05-17 2018-07-25 Khurshid, S.,Govada, L.,Wills, G.,McClure, M.O.,Helliwell, J.R.,Chayen, N.E. Chlamydia protein Pgp3 studied at high resolution in a new crystal form. IUCrJ 2018 5 439 448 6H2T 30065086 GlnH bound to Glu, Mycobacterium tuberculosis 2018-07-16 2018-07-25 Bhattacharyya, N.,Nkumama, I.N.,Newland-Smith, Z.,Lin, L.Y.,Yin, W.,Cullen, R.E.,Griffiths, J.S.,Jarvis, A.R.,Price, M.J.,Chong, P.Y.,Wallis, R.,O'Hare, H.M. An Aspartate-Specific Solute-Binding Protein Regulates Protein Kinase G Activity To Control Glutamate Metabolism in Mycobacteria. MBio 2018 9 0 0 5OAH THE PERIPLASMIC BINDING PROTEIN CEUE OF CAMPYLOBACTER JEJUNI BINDS THE IRON(III) COMPLEX OF Azotochelin 2017-06-22 2018-08-01 Raines, A.D.J.,Clarke, J.E.,Blagova, E.,Dodson, E.J.,Wilson, K.S.,Duhme-Klair, A.K. Redox-switchable siderophore anchor enables reversible artificial metalloenzyme assembly Nat Catal 2018 0 0 0 5OG9 The BM3 mutant WIFI-WC heme domain in complex with testosterone 2017-07-12 2018-08-01 Acevedo-Rocha, C.G.,Gamble, C.,Lonsdale, R.,Li, A.,Nett, N.,Hoebenreich, S.,Lingnau, J.,Wirtz, C.,Fares, C.,Hinrichs, H.,Deege, A.,Mulholland, A.J.,Nov, Y.,Leys, D.,Munro, A.W.,Reetz, M.T. Regio- and diastereoselective hydroxylation of steroids using P450-BM3: Readdressing the numbers problem in directed evolution To Be Published 0 0 0 0 6H1U 30065086 GlnH bound to Asp, Mycobacterium tuberculosis 2018-07-12 2018-08-01 Bhattacharyya, N.,Nkumama, I.N.,Newland-Smith, Z.,Lin, L.Y.,Yin, W.,Cullen, R.E.,Griffiths, J.S.,Jarvis, A.R.,Price, M.J.,Chong, P.Y.,Wallis, R.,O'Hare, H.M. An Aspartate-Specific Solute-Binding Protein Regulates Protein Kinase G Activity To Control Glutamate Metabolism in Mycobacteria. MBio 2018 9 0 0 6H20 30065086 GlnH bound to Asn, Mycobacterium tuberculosis 2018-07-12 2018-08-01 Bhattacharyya, N.,Nkumama, I.N.,Newland-Smith, Z.,Lin, L.Y.,Yin, W.,Cullen, R.E.,Griffiths, J.S.,Jarvis, A.R.,Price, M.J.,Chong, P.Y.,Wallis, R.,O'Hare, H.M. An Aspartate-Specific Solute-Binding Protein Regulates Protein Kinase G Activity To Control Glutamate Metabolism in Mycobacteria. MBio 2018 9 0 0 5MHE Crystal structure of anti-T4 Fab fragment with T4 2016-11-24 2018-08-08 Parkkinen, T.,Rouvinen, J. Crystal structures of anti-T4 Fab fragment To Be Published 0 0 0 0 5OHS 30276262 A GH31 family sulfoquinovosidase mutant D455N in complex with pNPSQ 2017-07-18 2018-08-08 Abayakoon, P.,Jin, Y.,Lingford, J.P.,Petricevic, M.,John, A.,Ryan, E.,Wai-Ying Mui, J.,Pires, D.E.V.,Ascher, D.B.,Davies, G.J.,Goddard-Borger, E.D.,Williams, S.J. Structural and Biochemical Insights into the Function and Evolution of Sulfoquinovosidases. ACS Cent Sci 2018 4 1266 1273 5OHY 30276262 A GH31 family sulfoquinovosidase in complex with aza-sugar inhibitor IFGSQ 2017-07-18 2018-08-08 Abayakoon, P.,Jin, Y.,Lingford, J.P.,Petricevic, M.,John, A.,Ryan, E.,Wai-Ying Mui, J.,Pires, D.E.V.,Ascher, D.B.,Davies, G.J.,Goddard-Borger, E.D.,Williams, S.J. Structural and Biochemical Insights into the Function and Evolution of Sulfoquinovosidases. ACS Cent Sci 2018 4 1266 1273 5OJR 30061392 YCF48 bound to D1 peptide 2017-07-23 2018-08-08 Yu, J.,Knoppova, J.,Michoux, F.,Bialek, W.,Cota, E.,Shukla, M.K.,Straskova, A.,Pascual Aznar, G.,Sobotka, R.,Komenda, J.,Murray, J.W.,Nixon, P.J. Ycf48 involved in the biogenesis of the oxygen-evolving photosystem II complex is a seven-bladed beta-propeller protein. Proc. Natl. Acad. Sci. U.S.A. 2018 115 0 0 6GGM 30087334 HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Phe. 2018-05-03 2018-08-08 Walters, L.C.,Harlos, K.,Brackenridge, S.,Rozbesky, D.,Barrett, J.R.,Jain, V.,Walter, T.S.,O'Callaghan, C.A.,Borrow, P.,Toebes, M.,Hansen, S.G.,Sacha, J.,Abdulhaqq, S.,Greene, J.M.,Fruh, K.,Marshall, E.,Picker, L.J.,Jones, E.Y.,McMichael, A.J.,Gillespie, G.M. Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun 2018 9 3137 3137 6GH1 30087334 HLA-E*01:03 in complex with Mtb44 2018-05-04 2018-08-08 Walters, L.C.,Harlos, K.,Brackenridge, S.,Rozbesky, D.,Barrett, J.R.,Jain, V.,Walter, T.S.,O'Callaghan, C.A.,Borrow, P.,Toebes, M.,Hansen, S.G.,Sacha, J.,Abdulhaqq, S.,Greene, J.M.,Fruh, K.,Marshall, E.,Picker, L.J.,Jones, E.Y.,McMichael, A.J.,Gillespie, G.M. Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun 2018 9 3137 3137 6GHN 30087334 HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P9-Phe. 2018-05-08 2018-08-08 Walters, L.C.,Harlos, K.,Brackenridge, S.,Rozbesky, D.,Barrett, J.R.,Jain, V.,Walter, T.S.,O'Callaghan, C.A.,Borrow, P.,Toebes, M.,Hansen, S.G.,Sacha, J.,Abdulhaqq, S.,Greene, J.M.,Fruh, K.,Marshall, E.,Picker, L.J.,Jones, E.Y.,McMichael, A.J.,Gillespie, G.M. Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun 2018 9 3137 3137 6EYN 30069035 Structure of the 8D6 (anti-IgE) Fab 2017-11-13 2018-08-15 Chen, J.B.,Ramadani, F.,Pang, M.O.Y.,Beavil, R.L.,Holdom, M.D.,Mitropoulou, A.N.,Beavil, A.J.,Gould, H.J.,Chang, T.W.,Sutton, B.J.,McDonnell, J.M.,Davies, A.M. Structural basis for selective inhibition of immunoglobulin E-receptor interactions by an anti-IgE antibody. Sci Rep 2018 8 11548 11548 6EZY 29732642 ARABIDOPSIS THALIANA GSTF9, GSH AND GSOH BOUND 2017-11-16 2018-08-15 Tossounian, M.A.,Wahni, K.,Van Molle, I.,Vertommen, D.,Astolfi Rosado, L.,Messens, J. Redox-regulated methionine oxidation of Arabidopsis thaliana glutathione transferase Phi9 induces H-site flexibility. Protein Sci. 2019 28 56 67 6F01 29732642 ARABIDOPSIS THALIANA GSTF9, GSO3 AND GSOH BOUND 2017-11-17 2018-08-15 Tossounian, M.A.,Wahni, K.,Van Molle, I.,Vertommen, D.,Astolfi Rosado, L.,Messens, J. Redox-regulated methionine oxidation of Arabidopsis thaliana glutathione transferase Phi9 induces H-site flexibility. Protein Sci. 2019 28 56 67 6F05 29732642 ARABIDOPSIS THALIANA GSTF9, GSO3 BOUND 2017-11-17 2018-08-15 Tossounian, M.A.,Wahni, K.,Van Molle, I.,Vertommen, D.,Astolfi Rosado, L.,Messens, J. 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Protein Sci. 2019 28 56 67 5OK0 Structure of the D10N mutant of beta-phosphoglucomutase from Lactococcus lactis trapped with native reaction intermediate beta-glucose 1,6-bisphosphate to 2.2A resolution. 2017-07-25 2018-08-29 Johnson, L.A.,Robertson, A.J.,Baxter, N.J.,Trevitt, C.R.,Bisson, C.,Jin, Y.,Wood, H.P.,Hounslow, A.M.,Cliff, M.J.,Blackburn, G.M.,Bowler, M.W.,Waltho, J.P. van der Waals Contact between Nucleophile and Transferring Phosphorus Is Insufficient To Achieve Enzyme Transition-State Architecture Acs Catalysis 2018 0 0 0 5OK1 D10N variant of beta-phosphoglucomutase from Lactococcus lactis trapped with native beta-glucose 1,6-bisphosphate intermediate to 1.9A resolution. 2017-07-25 2018-08-29 Johnson, L.A.,Robertson, A.J.,Baxter, N.J.,Trevitt, C.R.,Bisson, C.,Jin, Y.,Wood, H.P.,Hounslow, A.M.,Cliff, M.J.,Blackburn, G.M.,Bowler, M.W.,Waltho, J.P. van der Waals Contact between Nucleophile and Transferring Phosphorus Is Insufficient To Achieve Enzyme Transition-State Architecture Acs Catalysis 2018 0 0 0 5OO1 Cdk2(F80C, C177A) covalent adduct with C37 at F80C 2017-08-04 2018-08-29 Craven, G.,Affron, D.P.,Allen, C.E.,Greener, J.G.,Morgan, R.M.L.,Matthies, S.,Armstrong, A.,Mann, D.J. High-throughput kinetic analysis for target-directed covalent ligand discovery To be published 0 0 0 0 5OO3 Cdk2(F80C, C177A) with covalent ligand at F80C 2017-08-05 2018-08-29 Craven, G.,Affron, D.P.,Allen, C.E.,Greener, J.G.,Morgan, R.M.L.,Matthies, S.,Armstrong, A.,Mann, D.J. High-throughput kinetic analysis for target-directed covalent ligand discovery To Be Published 0 0 0 0 5OOS Designed Ankyrin Repeat Protein (DARPin) YTRL-2 selected by directed evolution against Lysozyme 2017-08-08 2018-08-29 Fischer, G. Designed Ankyrin Repeat Protein (DARPin) YTRL-2 selected by directed evolution against Lysozyme To be published 0 0 0 0 6FGB 30130439 Human FcRn extra-cellular domain complexed with Fab fragment of Rozanolixizumab 2018-01-10 2018-08-29 Smith, B.,Kiessling, A.,Lledo-Garcia, R.,Dixon, K.L.,Christodoulou, L.,Catley, M.C.,Atherfold, P.,D'Hooghe, L.E.,Finney, H.,Greenslade, K.,Hailu, H.,Kevorkian, L.,Lightwood, D.,Meier, C.,Munro, R.,Qureshi, O.,Sarkar, K.,Shaw, S.P.,Tewari, R.,Turner, A.,Tyson, K.,West, S.,Shaw, S.,Brennan, F.R. Generation and characterization of a high affinity anti-human FcRn antibody, rozanolixizumab, and the effects of different molecular formats on the reduction of plasma IgG concentration. MAbs 2018 10 1111 1130 5OTP 29732088 The crystal structure of CK2alpha in complex with an analogue of compound 22 2017-08-22 2018-09-05 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5YWX 30121213 Crystal structure of hematopoietic prostaglandin D synthase in complex with F092 2017-11-30 2018-09-05 Takaya, D.,Inaka, K.,Omura, A.,Takenuki, K.,Kawanishi, M.,Yabuki, Y.,Nakagawa, Y.,Tsuganezawa, K.,Ogawa, N.,Watanabe, C.,Honma, T.,Aritake, K.,Urade, Y.,Shirouzu, M.,Tanaka, A. Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies. Bioorg. Med. Chem. 2018 26 4726 4734 6FA2 30093669 Antibody derived (Abd-5) small molecule binding to KRAS. 2017-12-15 2018-09-05 Quevedo, C.E.,Cruz-Migoni, A.,Bery, N.,Miller, A.,Tanaka, T.,Petch, D.,Bataille, C.J.R.,Lee, L.Y.W.,Fallon, P.S.,Tulmin, H.,Ehebauer, M.T.,Fernandez-Fuentes, N.,Russell, A.J.,Carr, S.B.,Phillips, S.E.V.,Rabbitts, T.H. Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun 2018 9 3169 3169 6H9O 30206170 Complex of the periplasmic domains of bacterial cell division proteins FtsQ and FtsB 2018-08-05 2018-09-05 Kureisaite-Ciziene, D.,Varadajan, A.,McLaughlin, S.H.,Glas, M.,Monton Silva, A.,Luirink, R.,Mueller, C.,den Blaauwen, T.,Grossmann, T.N.,Luirink, J.,Lowe, J. Structural Analysis of the Interaction between the Bacterial Cell Division Proteins FtsQ and FtsB. MBio 2018 9 0 0 6GFG 30160967 Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP 2018-04-30 2018-09-12 Whitfield, H.,Gilmartin, M.,Baker, K.,Riley, A.M.,Godage, H.Y.,Potter, B.V.L.,Hemmings, A.M.,Brearley, C.A. A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem. 2018 61 8838 8846 6F5P 29910112 A mechanism for the activation of the influenza virus transcriptase 2017-12-02 2018-09-19 Serna Martin, I.,Hengrung, N.,Renner, M.,Sharps, J.,Martinez-Alonso, M.,Masiulis, S.,Grimes, J.M.,Fodor, E. A Mechanism for the Activation of the Influenza Virus Transcriptase. Mol. Cell 2018 70 1101 0 6GSG 30204291 Crystal structure of Aspergillus oryzae catechol oxidase complexed with resorcinol 2018-06-14 2018-09-19 Penttinen, L.,Rutanen, C.,Janis, J.,Rouvinen, J.,Hakulinen, N. Unraveling Substrate Specificity and Catalytic Promiscuity of Aspergillus oryzae Catechol Oxidase. Chembiochem 2018 19 2348 2352 6GH9 30228188 USP15 catalytic domain in complex with small molecule 2018-05-06 2018-09-26 Ward, S.J.,Gratton, H.E.,Indrayudha, P.,Michavila, C.,Mukhopadhyay, R.,Maurer, S.K.,Caulton, S.G.,Emsley, J.,Dreveny, I. The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel. J. Biol. Chem. 2018 293 17362 17374 6GRD 30247722 eukaryotic junction-resolving enzyme GEN-1 binding with Cesium 2018-06-11 2018-09-26 Liu, Y.,Freeman, A.D.,Declais, A.C.,Lilley, D.M.J. A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1. Nucleic Acids Res. 2018 46 11089 11098 6HMG 30427198 Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine) 2018-09-12 2018-09-26 Lu, D.,Zhu, S.,Sobala, L.F.,Bernardo-Seisdedos, G.,Millet, O.,Zhang, Y.,Jimenez-Barbero, J.,Davies, G.J.,Sollogoub, M. From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-alpha-mannosidase. Org.Lett. 2018 20 7488 7492 6EY1 30519597 prolyl hydroxylase from Trichoplax adhaerens 2017-11-10 2018-10-03 Lippl, K.,Boleininger, A.,McDonough, M.A.,Abboud, M.I.,Tarhonskaya, H.,Chowdhury, R.,Loenarz, C.,Schofield, C.J. Born to sense: biophysical analyses of the oxygen sensing prolyl hydroxylase from the simplest animal Trichoplax adhaerens. Hypoxia (Auckl) 2018 6 57 71 6GP4 30248409 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A 2018-06-05 2018-10-03 Tassone, G.,Mangani, S.,Botta, M.,Pozzi, C. Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins 2018 1866 1190 1198 6GPW 30248409 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) 2018-06-07 2018-10-03 Tassone, G.,Mangani, S.,Botta, M.,Pozzi, C. Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins 2018 1866 1190 1198 6HJJ 30239186 Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand 2018-09-04 2018-10-03 Ocasio, C.A.,Warkentin, A.A.,McIntyre, P.J.,Barkovich, K.J.,Vesely, C.,Spencer, J.,Shokat, K.M.,Bayliss, R. Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. ACS Chem. Biol. 2018 13 2956 2965 6HJK 30239186 Crystal Structure of Aurora-A L210C catalytic domain in complex with ASDO2 2018-09-04 2018-10-03 Ocasio, C.A.,Warkentin, A.A.,McIntyre, P.J.,Barkovich, K.J.,Vesely, C.,Spencer, J.,Shokat, K.M.,Bayliss, R. Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. ACS Chem. Biol. 2018 13 2956 2965 5OW2 31284608 Japanese encephalitis virus capsid protein 2017-08-30 2018-10-10 Poonsiri, T.,Wright, G.S.A.,Solomon, T.,Antonyuk, S.V. Crystal Structure of the Japanese Encephalitis Virus Capsid Protein. Viruses 2019 11 0 0 6EJH Crystal structure of the G343C mutant of Candida albicans Mep2 2017-09-21 2018-10-10 van den Berg, B. Crystal structure of the G343C mutant of Candida albicans Mep2 To Be Published 0 0 0 0 6EJQ Crystal structure of a C-terminally truncated small terminase protein from the thermophilic bacteriophage G20c 2017-09-22 2018-10-10 Xu, R.G.,Loredo-Varela, J.,Jenkins, H.T.,Antson, A.A. Crystal structure of a C-terminally truncated small terminase protein from the thermophilic bacteriophage G20c To Be Published 0 0 0 0 6F1K 30321391 Structure of ARTD2/PARP2 WGR domain bound to double strand DNA without 5'phosphate 2017-11-22 2018-10-10 Obaji, E.,Haikarainen, T.,Lehtio, L. Structural basis for DNA break recognition by ARTD2/PARP2. Nucleic Acids Res. 2018 46 12154 12165 6F5F 30321391 Structure of ARTD2/PARP2 WGR domain bound to double strand DNA with 5 nucleotide overhang and 5'phosphate 2017-12-01 2018-10-10 Obaji, E.,Haikarainen, T.,Lehtio, L. Structural basis for DNA break recognition by ARTD2/PARP2. Nucleic Acids Res. 2018 46 12154 12165 6FWT 30352055 Crystal structure of human wild type beta-1,4-galactosyltransferase-1 (B4GalT1) in apo-open monomeric form 2018-03-07 2018-10-10 Harrus, D.,Khoder-Agha, F.,Peltoniemi, M.,Hassinen, A.,Ruddock, L.,Kellokumpu, S.,Glumoff, T. The dimeric structure of wild-type human glycosyltransferase B4GalT1. PLoS ONE 2018 13 0 0 6FWU 30352055 Crystal structure of human wild type beta-1,4-galactosyltransferase-1 (B4GalT1) in apo-closed dimeric form 2018-03-07 2018-10-10 Harrus, D.,Khoder-Agha, F.,Peltoniemi, M.,Hassinen, A.,Ruddock, L.,Kellokumpu, S.,Glumoff, T. The dimeric structure of wild-type human glycosyltransferase B4GalT1. PLoS ONE 2018 13 0 0 6G0N 30289404 Crystal Structure of a GH8 catalytic mutant xylohexaose complex xylanase from Teredinibacter turnerae 2018-03-19 2018-10-10 Fowler, C.A.,Hemsworth, G.R.,Cuskin, F.,Hart, S.,Turkenburg, J.,Gilbert, H.J.,Walton, P.H.,Davies, G.J. Structure and function of a glycoside hydrolase family 8 endoxylanase from Teredinibacter turnerae. Acta Crystallogr D Struct Biol 2018 74 946 955 6GH7 30027571 WILDTYPE CORE-STREPTAVIDIN WITH a conjugated BIOTINYLATED PYRROLIDINE 2018-05-04 2018-10-10 Nodling, A.R.,Swiderek, K.,Castillo, R.,Hall, J.W.,Angelastro, A.,Morrill, L.C.,Jin, Y.,Tsai, Y.H.,Moliner, V.,Luk, L.Y.P. Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host. Angew.Chem.Int.Ed.Engl. 2018 57 12478 12482 6HJ4 30305351 Crystal structure of Whitewater Arroyo virus GP1 glycoprotein at pH 7.5 2018-08-31 2018-10-10 Pryce, R.,Ng, W.M.,Zeltina, A.,Watanabe, Y.,El Omari, K.,Wagner, A.,Bowden, T.A. Structure-Based Classification Defines the Discrete Conformational Classes Adopted by the Arenaviral GP1. J. Virol. 2019 93 0 0 6HJ5 30305351 Crystal structure of Whitewater Arroyo virus GP1 glycoprotein at pH 5.6 2018-08-31 2018-10-10 Pryce, R.,Ng, W.M.,Zeltina, A.,Watanabe, Y.,El Omari, K.,Wagner, A.,Bowden, T.A. Structure-Based Classification Defines the Discrete Conformational Classes Adopted by the Arenaviral GP1. J. Virol. 2019 93 0 0 6HM7 30249354 CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PHENOXYMETHYL)PYRIDINE INHIBITOR 2018-09-12 2018-10-10 Barker, M.D.,Liddle, J.,Atkinson, F.L.,Wilson, D.M.,Dickson, M.C.,Ramirez-Molina, C.,Lewis, H.,Davis, R.P.,Somers, D.O.,Neu, M.,Jones, E.,Watson, R. Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease. Bioorg. Med. Chem. Lett. 2018 28 3458 3462 6ESV 29674678 Structure of the phosphate-bound form of AioX from Rhizobium sp. str. NT-26 2017-10-24 2018-10-17 Badilla, C.,Osborne, T.H.,Cole, A.,Watson, C.,Djordjevic, S.,Santini, J.M. A new family of periplasmic-binding proteins that sense arsenic oxyanions. Sci Rep 2018 8 6282 6282 6G67 30297707 Crystal structure of a parallel eight-helix coiled coil CC-Type2-II 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G69 30297707 Crystal structure of a parallel seven-helix coiled coil CC-Type2-IL-Sg-L17E 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G6A 30297707 Crystal structure of a parallel six-helix coiled coil CC-Type2-LL 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G6C 30297707 Crystal structure of a parallel six-helix coiled coil CC-Type2-LL-L17E 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G6E 30297707 Crystal structure of a parallel seven-helix coiled coil CC-Type2-deLI 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G6F 30297707 Crystal structure of a parallel eight-helix coiled coil CC-Type2-LF 2018-04-01 2018-10-17 Rhys, G.G.,Wood, C.W.,Lang, E.J.M.,Mulholland, A.J.,Brady, R.L.,Thomson, A.R.,Woolfson, D.N. Maintaining and breaking symmetry in homomeric coiled-coil assemblies. Nat Commun 2018 9 4132 4132 6G86 30455435 Structure of Cdc14 bound to SIC1 PxL motif 2018-04-07 2018-10-17 Kataria, M.,Mouilleron, S.,Seo, M.H.,Corbi-Verge, C.,Kim, P.M.,Uhlmann, F. A PxL motif promotes timely cell cycle substrate dephosphorylation by the Cdc14 phosphatase. Nat. Struct. Mol. Biol. 2018 25 1093 1102 6GIU 30289407 Human IMPase with L-690330 2018-05-15 2018-10-17 Kraft, L.,Roe, S.M.,Gill, R.,Atack, J.R. Co-crystallization of human inositol monophosphatase with the lithium mimetic L-690,330. Acta Crystallogr D Struct Biol 2018 74 973 978 6HM5 30295604 Crystal structure of TOPBP1 BRCT0,1,2 in complex with a RAD9 phosphopeptide 2018-09-12 2018-10-17 Day, M.,Rappas, M.,Ptasinska, K.,Boos, D.,Oliver, A.W.,Pearl, L.H. BRCT domains of the DNA damage checkpoint proteins TOPBP1/Rad4 display distinct specificities for phosphopeptide ligands. Elife 2018 7 0 0 6HRL Crystal structure of the Kelch domain of human KLHL17 2018-09-27 2018-10-17 Chen, Z.,Williams, E.,Sorrell, F.J.,Newman, J.A.,Shrestha, L.,Burgess-Brown, N.,von Delft, F.,Arrowsmith, F.,Edwards, C.H.,Bountra, C.,Bullock, A.N. Crystal structure of the Kelch domain of human KLHL17 To Be Published 0 0 0 0 6EOW Structure of Raspberry Ketone Synthase with Hydroxybenzalacetone 2017-10-10 2018-10-24 Moore, S.J.,Tosi, T.,Hleba, Y.B.,Bell, D.,Polizzi, K.M.,Freemont, P.S. A cell-free synthetic biochemistry platform for raspberry ketone production Biorxiv 2018 0 0 0 6FHK 30108182 Structure of a modified protein containing a genetically encoded phosphoserine 2018-01-14 2018-10-24 Mukherjee, M.,Sabir, S.,O'Regan, L.,Sampson, J.,Richards, M.W.,Huguenin-Dezot, N.,Ault, J.R.,Chin, J.W.,Zhuravleva, A.,Fry, A.M.,Bayliss, R. Mitotic phosphorylation regulates Hsp72 spindle localization by uncoupling ATP binding from substrate release. Sci Signal 2018 11 0 0 6EOD Structure of Reductive Aminase from Aspergillus terreus in complex with NADPH 2017-10-09 2018-10-31 Sharma, M.,Mangas-Sanchez, J.,Turner, N.J.,Grogan, G. A Mechanism for Reductive Amination Catalyzed by Fungal Reductive Aminases Acs Catalysis 2018 0 0 0 6G1C 30337369 Crystal structure of the N-terminal domain of Burkholderia Pseudomallei antitoxin HicB 2018-03-21 2018-10-31 Winter, A.J.,Williams, C.,Isupov, M.N.,Crocker, H.,Gromova, M.,Marsh, P.,Wilkinson, O.J.,Dillingham, M.S.,Harmer, N.J.,Titball, R.W.,Crump, M.P. The molecular basis of protein toxin HicA-dependent binding of the protein antitoxin HicB to DNA. J. Biol. Chem. 2018 293 19429 19440 6G26 30337369 The crystal structure of the Burkholderia pseudomallei HicAB complex 2018-03-22 2018-10-31 Winter, A.J.,Williams, C.,Isupov, M.N.,Crocker, H.,Gromova, M.,Marsh, P.,Wilkinson, O.J.,Dillingham, M.S.,Harmer, N.J.,Titball, R.W.,Crump, M.P. The molecular basis of protein toxin HicA-dependent binding of the protein antitoxin HicB to DNA. J. Biol. Chem. 2018 293 19429 19440 6GJI 30746096 Cyclophilin A complexed with the tri-vector ligand 8. 2018-05-16 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6GJM 30746096 Cyclophilin A complexed with tri-vector ligand 4. 2018-05-16 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6GJN 30746096 Cyclophilin A complexed with tri-vector ligand 15. 2018-05-16 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6GJP 30746096 Cyclophilin A complexed with tri-vector ligand 7. 2018-05-16 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6GJR 30746096 Cyclophilin A complexed with tri-vector ligand 9. 2018-05-16 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6GJY 30746096 Cyclophilin A complexed with tri-vector ligand 5. 2018-05-17 2018-11-07 De Simone, A.,Georgiou, C.,Ioannidis, H.,Gupta, A.A.,Juarez-Jimenez, J.,Doughty-Shenton, D.,Blackburn, E.A.,Wear, M.A.,Richards, J.P.,Barlow, P.N.,Carragher, N.,Walkinshaw, M.D.,Hulme, A.N.,Michel, J. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci 2019 10 542 547 6HRH Structure of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 2018-09-27 2018-11-07 Bailey, H.J.,Shrestha, L.,Rembeza, E.,Newman, J.,Kupinska, K.,Diaz-saez, L.,Kennedy, E.,Burgess-Brown, N.,von Delft, F.,Arrowsmith, C.,Edwards, A.,Bountra, C.,Yue, W.W. Structure of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 To Be Published 0 0 0 0 6G0Y 30425144 X-ray structure of M-21 protein complex 2018-03-20 2018-11-14 Selvaraj, M.,Yegambaram, K.,Todd, E.J.A.A.,Richard, C.A.,Dods, R.L.,Pangratiou, G.M.,Trinh, C.H.,Moul, S.L.,Murphy, J.C.,Mankouri, J.,Eleouet, J.F.,Barr, J.N.,Edwards, T.A. The Structure of the Human Respiratory Syncytial Virus M2-1 Protein Bound to the Interaction Domain of the Phosphoprotein P Defines the Orientation of the Complex. 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Nat Commun 2019 10 2534 2534 6QN8 31100550 Structure of bovine anti-RSV Fab B13 2019-02-10 2019-05-29 Ren, J.,Nettleship, J.E.,Harris, G.,Mwangi, W.,Rhaman, N.,Grant, C.,Kotecha, A.,Fry, E.,Charleston, B.,Stuart, D.I.,Hammond, J.,Owens, R.J. The role of the light chain in the structure and binding activity of two cattle antibodies that neutralize bovine respiratory syncytial virus. Mol.Immunol. 2019 112 123 130 6QVF 31186316 TT_C0855 competence pilin from Thermus thermophilus HB27 2019-03-01 2019-05-29 Salleh, M.Z.,Karuppiah, V.,Snee, M.,Thistlethwaite, A.,Levy, C.W.,Knight, D.,Derrick, J.P. Structure and Properties of a Natural Competence-Associated Pilin Suggest a Unique Pilus Tip-Associated DNA Receptor. 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Nature 2019 570 219 223 6Q8M 31263766 GH10 endo-xylanase 2018-12-15 2019-06-05 Schroder, S.P.,de Boer, C.,McGregor, N.G.S.,Rowland, R.J.,Moroz, O.,Blagova, E.,Reijngoud, J.,Arentshorst, M.,Osborn, D.,Morant, M.D.,Abbate, E.,Stringer, M.A.,Krogh, K.B.R.M.,Raich, L.,Rovira, C.,Berrin, J.G.,van Wezel, G.P.,Ram, A.F.J.,Florea, B.I.,van der Marel, G.A.,Codee, J.D.C.,Wilson, K.S.,Wu, L.,Davies, G.J.,Overkleeft, H.S. Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci. 2019 5 1067 1078 6Q8N 31263766 GH10 endo-xylanase in complex with xylobiose epoxide inhibitor 2018-12-15 2019-06-05 Schroder, S.P.,de Boer, C.,McGregor, N.G.S.,Rowland, R.J.,Moroz, O.,Blagova, E.,Reijngoud, J.,Arentshorst, M.,Osborn, D.,Morant, M.D.,Abbate, E.,Stringer, M.A.,Krogh, K.B.R.M.,Raich, L.,Rovira, C.,Berrin, J.G.,van Wezel, G.P.,Ram, A.F.J.,Florea, B.I.,van der Marel, G.A.,Codee, J.D.C.,Wilson, K.S.,Wu, L.,Davies, G.J.,Overkleeft, H.S. Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes. Acs Cent.Sci. 2019 5 1067 1078 6QF7 31205020 Crystal structures of the recombinant beta-Factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics 2019-01-09 2019-06-05 Pathak, M.,Manna, R.,Li, C.,Kaira, B.G.,Hamad, B.K.,Belviso, B.D.,Bonturi, C.R.,Dreveny, I.,Fischer, P.M.,Dekker, L.V.,Oliva, M.L.V.,Emsley, J. Crystal structures of the recombinant beta-factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics. Acta Crystallogr D Struct Biol 2019 75 578 591 6QLH 31142738 Crystal structure of UbiX in complex with reduced FMN and isopentyl monophosphate 2019-02-01 2019-06-05 Marshall, S.A.,Payne, K.A.P.,Fisher, K.,White, M.D.,Ni Cheallaigh, A.,Balaikaite, A.,Rigby, S.E.J.,Leys, D. The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. 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Proteins 2019 87 885 892 6HX9 30622946 Putrescine transaminase from Pseudomonas putida 2018-10-16 2019-06-12 Galman, J.L.,Gahloth, D.,Parmeggiani, F.,Slabu, I.,Leys, D.,Turner, N.J. Characterization of a Putrescine Transaminase FromPseudomonas putidaand its Application to the Synthesis of Benzylamine Derivatives. Front Bioeng Biotechnol 2018 6 205 205 6QGK 31459977 Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound 2019-01-11 2019-06-12 Murray, J.B.,Davidson, J.,Chen, I.,Davis, B.,Dokurno, P.,Graham, C.J.,Harris, R.,Jordan, A.,Matassova, N.,Pedder, C.,Ray, S.,Roughley, S.D.,Smith, J.,Walmsley, C.,Wang, Y.,Whitehead, N.,Williamson, D.S.,Casara, P.,Le Diguarher, T.,Hickman, J.,Stark, J.,Kotschy, A.,Geneste, O.,Hubbard, R.E. Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega 2019 4 8892 8906 6RFK Crystal structure of EGRCK-inhibited Gla-domainless fIXa (K148Q, R150Q variant) 2019-04-15 2019-06-12 Sendall, T.J.,Huntington, J.A. NMR resonance assignments of apo and EGRCK-inhibited factor IXa To Be Published 0 0 0 0 6RML 31135337 Crystal structure of TOPBP1 BRCT0,1,2 in complex with a 53BP1 phosphopeptide 2019-05-07 2019-06-12 Bigot, N.,Day, M.,Baldock, R.A.,Watts, F.Z.,Oliver, A.W.,Pearl, L.H. Phosphorylation-mediated interactions with TOPBP1 couple 53BP1 and 9-1-1 to control the G1 DNA damage checkpoint. Elife 2019 8 0 0 6GK4 31201318 Human NBD1 of CFTR in complex with nanobodies D12 and T8 2018-05-18 2019-06-19 Sigoillot, M.,Overtus, M.,Grodecka, M.,Scholl, D.,Garcia-Pino, A.,Laeremans, T.,He, L.,Pardon, E.,Hildebrandt, E.,Urbatsch, I.,Steyaert, J.,Riordan, J.R.,Govaerts, C. Domain-interface dynamics of CFTR revealed by stabilizing nanobodies. 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Nat Commun 2019 10 2636 2636 6GSO Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y132V,T157C variant 2018-06-15 2019-06-26 Crennell, S.J.,Danson, M.J.,Royer, S. Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y132V,T157C variant To Be Published 0 0 0 0 6RCS 31204103 PfRH5-binding monoclonal antibody 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. 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Kinase Scaffold Repurposing in the Public Domain To be published 0 0 0 0 6HQK 31235604 Crystal structure of GcoA F169A bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQL 31235604 Crystal structure of GcoA F169H bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQM 31235604 Crystal structure of GcoA F169I bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQN 31235604 Crystal structure of GcoA F169L bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQO 31235604 Crystal structure of GcoA F169S bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQP 31235604 Crystal structure of GcoA F169V bound to guaiacol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQQ 31235604 Crystal structure of GcoA F169A bound to syringol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQR 31235604 Crystal structure of GcoA F169H bound to syringol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQS 31235604 Crystal structure of GcoA F169S bound to syringol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6HQT 31235604 Crystal structure of GcoA F169V bound to syringol 2018-09-25 2019-07-03 Machovina, M.M.,Mallinson, S.J.B.,Knott, B.C.,Meyers, A.W.,Garcia-Borras, M.,Bu, L.,Gado, J.E.,Oliver, A.,Schmidt, G.P.,Hinchen, D.J.,Crowley, M.F.,Johnson, C.W.,Neidle, E.L.,Payne, C.M.,Houk, K.N.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Enabling microbial syringol conversion through structure-guided protein engineering. Proc.Natl.Acad.Sci.USA 2019 116 13970 13976 6H2E 31263098 Structure of the soluble AhlC of the tripartite alpha-pore forming toxin, AHL, from Aeromonas hydrophila. 2018-07-13 2019-07-10 Wilson, J.S.,Churchill-Angus, A.M.,Davies, S.P.,Sedelnikova, S.E.,Tzokov, S.B.,Rafferty, J.B.,Bullough, P.A.,Bisson, C.,Baker, P.J. Identification and structural analysis of the tripartite alpha-pore forming toxin of Aeromonas hydrophila. Nat Commun 2019 10 2900 2900 6QVH 31111982 Streptomyces lividans Ccsp mutant - H113A 2019-03-01 2019-07-10 Straw, M.L.,Hough, M.A.,Wilson, M.T.,Worrall, J.A.R. A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans. Chemistry 2019 25 10678 10688 6QYB 31111982 Streptomyces lividans Ccsp mutant - H111A 2019-03-08 2019-07-10 Straw, M.L.,Hough, M.A.,Wilson, M.T.,Worrall, J.A.R. A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans. Chemistry 2019 25 10678 10688 6R01 31111982 Streptomyces lividans Ccsp mutant - H107A/H111A 2019-03-12 2019-07-10 Straw, M.L.,Hough, M.A.,Wilson, M.T.,Worrall, J.A.R. A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans. Chemistry 2019 25 10678 10688 6R1J 31263098 Structure of the soluble AhlC triple head mutant of the tripartite alpha-pore forming toxin, AHL, from Aeromonas hydrophila. 2019-03-14 2019-07-10 Wilson, J.S.,Churchill-Angus, A.M.,Davies, S.P.,Sedelnikova, S.E.,Tzokov, S.B.,Rafferty, J.B.,Bullough, P.A.,Bisson, C.,Baker, P.J. Identification and structural analysis of the tripartite alpha-pore forming toxin of Aeromonas hydrophila. Nat Commun 2019 10 2900 2900 6GT6 31205020 Crystal structure of recombinant coagulation factor beta-XIIa 2018-06-15 2019-07-17 Pathak, M.,Manna, R.,Li, C.,Kaira, B.G.,Hamad, B.K.,Belviso, B.D.,Bonturi, C.R.,Dreveny, I.,Fischer, P.M.,Dekker, L.V.,Oliva, M.L.V.,Emsley, J. Crystal structures of the recombinant beta-factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics. Acta Crystallogr D Struct Biol 2019 75 578 591 6QPL 31260300 Crystal structure of Spindlin1 in complex with the inhibitor MS31 2019-02-14 2019-07-17 Xiong, Y.,Greschik, H.,Johansson, C.,Seifert, L.,Bacher, J.,Park, K.S.,Babault, N.,Martini, M.,Fagan, V.,Li, F.,Chau, I.,Christott, T.,Dilworth, D.,Barsyte-Lovejoy, D.,Vedadi, M.,Arrowsmith, C.H.,Brennan, P.,Fedorov, O.,Jung, M.,Farnie, G.,Liu, J.,Oppermann, U.,Schule, R.,Jin, J. Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1). J.Med.Chem. 2019 62 8996 9007 6RN8 31265286 RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate 2019-05-08 2019-07-17 Haile, P.A.,Casillas, L.N.,Votta, B.J.,Wang, G.Z.,Charnley, A.K.,Dong, X.,Bury, M.J.,Romano, J.J.,Mehlmann, J.F.,King, B.W.,Erhard, K.F.,Hanning, C.R.,Lipshutz, D.B.,Desai, B.M.,Capriotti, C.A.,Schaeffer, M.C.,Berger, S.B.,Mahajan, M.K.,Reilly, M.A.,Nagilla, R.,Rivera, E.J.,Sun, H.H.,Kenna, J.K.,Beal, A.M.,Ouellette, M.T.,Kelly, M.,Stemp, G.,Convery, M.A.,Vossenkamper, A.,MacDonald, T.T.,Gough, P.J.,Bertin, J.,Marquis, R.W. Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases. J.Med.Chem. 2019 62 6482 6494 6H56 31577948 Effector domain of Pseudomonas aeruginosa VgrG2b 2018-07-23 2019-07-24 Wood, T.E.,Howard, S.A.,Forster, A.,Nolan, L.M.,Manoli, E.,Bullen, N.P.,Yau, H.C.L.,Hachani, A.,Hayward, R.D.,Whitney, J.C.,Vollmer, W.,Freemont, P.S.,Filloux, A. The Pseudomonas aeruginosa T6SS Delivers a Periplasmic Toxin that Disrupts Bacterial Cell Morphology. Cell Rep 2019 29 187 0 6H22 31418442 Crystal structure of Mdm2 bound to a stapled peptide 2018-07-12 2019-07-31 Sharma, K.,Strizhak, A.V.,Fowler, E.,Wang, X.,Xu, W.,Hatt Jensen, C.,Wu, Y.,Sore, H.F.,Lau, Y.H.,Hyvonen, M.,Itzhaki, L.S.,Spring, D.R. Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry. Org.Biomol.Chem. 2019 17 8014 8018 6H2R Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase T157V/D181Q/A198L variant 2018-07-16 2019-07-31 Crennell, S.J.,Danson, M.J.,Royer, S. Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase T157V/D181Q/A198L variant To Be Published 0 0 0 0 6HLK 31350119 Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. 2018-09-11 2019-07-31 Fillol-Salom, A.,Bacarizo, J.,Alqasmi, M.,Ciges-Tomas, J.R.,Martinez-Rubio, R.,Roszak, A.W.,Cogdell, R.J.,Chen, J.,Marina, A.,Penades, J.R. Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. Mol.Cell 2019 75 1020 0 6REJ 31321399 Crystal structure of Pizza6-SH with Zn2+ 2019-04-12 2019-07-31 Clarke, D.E.,Noguchi, H.,Gryspeerdt, J.A.G.,De Feyter, S.,Voet, A.R.D. Artificial beta-propeller protein-based hydrolases. Chem.Commun.(Camb.) 2019 55 8880 8883 6GEO 31367508 Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j 2018-04-27 2019-08-07 Kishk, S.M.,McLean, K.J.,Sood, S.,Smith, D.,Evans, J.W.D.,Helal, M.A.,Gomaa, M.S.,Salama, I.,Mostafa, S.M.,de Carvalho, L.P.S.,Levy, C.W.,Munro, A.W.,Simons, C. Design and Synthesis of Imidazole and Triazole Pyrazoles asMycobacterium TuberculosisCYP121A1 Inhibitors. Chemistryopen 2019 8 995 1011 6GEQ 31367508 Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 14a 2018-04-27 2019-08-07 Kishk, S.M.,McLean, K.J.,Sood, S.,Smith, D.,Evans, J.W.D.,Helal, M.A.,Gomaa, M.S.,Salama, I.,Mostafa, S.M.,de Carvalho, L.P.S.,Levy, C.W.,Munro, A.W.,Simons, C. Design and Synthesis of Imidazole and Triazole Pyrazoles asMycobacterium TuberculosisCYP121A1 Inhibitors. Chemistryopen 2019 8 995 1011 6NMS 31257988 Blocking Fab 136 anti-SIRP-alpha antibody in complex with SIRP-alpha Variant 1 2019-01-11 2019-08-07 Sim, J.,Sockolosky, J.T.,Sangalang, E.,Izquierdo, S.,Pedersen, D.,Harriman, W.,Wibowo, A.S.,Carter, J.,Madan, A.,Doyle, L.,Harrabi, O.,Kauder, S.E.,Chen, A.,Kuo, T.C.,Wan, H.,Pons, J. Discovery of high affinity, pan-allelic, and pan-mammalian reactive antibodies against the myeloid checkpoint receptor SIRP alpha. Mabs 2019 11 1036 1052 6QZ5 31339316 Structure of Mcl-1 in complex with compound 8a 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 6S1L 31371524 Structure of fission yeast Mis16 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 6H76 31518131 SiaP in complex with Neu5Ac (RT) 2018-07-30 2019-08-14 Darby, J.F.,Hopkins, A.P.,Shimizu, S.,Roberts, S.M.,Brannigan, J.A.,Turkenburg, J.P.,Thomas, G.H.,Hubbard, R.E.,Fischer, M. Water Networks Can Determine the Affinity of Ligand Binding to Proteins. J.Am.Chem.Soc. 2019 141 15818 15826 6H85 MamM CTD H264E-E289H - Cadmium form 2018-08-01 2019-08-14 Barber-Zucker, S.,Zarivach, R. MamM CTD H264E-E289H - Cadmium form To Be Published 0 0 0 0 6I50 31396573 Structure of Eiger TNF from S. frugiperda 2018-11-12 2019-08-14 Bertinelli, M.,Paesen, G.C.,Grimes, J.M.,Renner, M. High-resolution crystal structure of arthropod Eiger TNF suggests a mode of receptor engagement and altered surface charge within endosomes. Commun Biol 2019 2 293 293 6RLG 31380528 Crystal structure of LdtMt2 from Mycobacterium tuberculosis 2019-05-02 2019-08-14 de Munnik, M.,Lohans, C.T.,Lang, P.A.,Langley, G.W.,Malla, T.R.,Tumber, A.,Schofield, C.J.,Brem, J. Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen. Chem.Commun.(Camb.) 2019 55 10214 10217 6SDC 31531204 Crystal structure of D1228V cMET bound by foretinib 2019-07-26 2019-08-14 Collie, G.W.,Koh, C.M.,O'Neill, D.J.,Stubbs, C.J.,Khurana, P.,Eddershaw, A.,Snijder, A.,Mauritzson, F.,Barlind, L.,Dale, I.L.,Shaw, J.,Phillips, C.,Hennessy, E.J.,Cheung, T.,Narvaez, A.J. Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors. Acs Med.Chem.Lett. 2019 10 1322 1327 6SDE 31531204 Crystal structure of wild-type cMET bound by savolitinib 2019-07-26 2019-08-14 Collie, G.W.,Koh, C.M.,O'Neill, D.J.,Stubbs, C.J.,Khurana, P.,Eddershaw, A.,Snijder, A.,Mauritzson, F.,Barlind, L.,Dale, I.L.,Shaw, J.,Phillips, C.,Hennessy, E.J.,Cheung, T.,Narvaez, A.J. Structural and Molecular Insight into Resistance Mechanisms of First Generation cMET Inhibitors. Acs Med.Chem.Lett. 2019 10 1322 1327 6FP1 31372510 The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1 2018-02-08 2019-08-21 Zhang, S.,Sakuma, M.,Deora, G.S.,Levy, C.W.,Klausing, A.,Breda, C.,Read, K.D.,Edlin, C.D.,Ross, B.P.,Wright Muelas, M.,Day, P.J.,O'Hagan, S.,Kell, D.B.,Schwarcz, R.,Leys, D.,Heyes, D.J.,Giorgini, F.,Scrutton, N.S. A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites. Commun Biol 2019 2 271 271 6FPH 31372510 The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1h 2018-02-09 2019-08-21 Zhang, S.,Sakuma, M.,Deora, G.S.,Levy, C.W.,Klausing, A.,Breda, C.,Read, K.D.,Edlin, C.D.,Ross, B.P.,Wright Muelas, M.,Day, P.J.,O'Hagan, S.,Kell, D.B.,Schwarcz, R.,Leys, D.,Heyes, D.J.,Giorgini, F.,Scrutton, N.S. A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites. Commun Biol 2019 2 271 271 6QP9 31417095 Drosophila Semaphorin 1a, extracellular domains 1-2 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. Nat Commun 2019 10 3691 3691 6QWA 31383664 Crystal structure of KPC-3 complexed with relebactam (16 hour soak) 2019-03-05 2019-08-21 Tooke, C.L.,Hinchliffe, P.,Lang, P.A.,Mulholland, A.J.,Brem, J.,Schofield, C.J.,Spencer, J. Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam. Antimicrob.Agents Chemother. 2019 63 0 0 6QWB 31383664 Crystal structure of KPC-4 complexed with relebactam (16 hour soak) 2019-03-05 2019-08-21 Tooke, C.L.,Hinchliffe, P.,Lang, P.A.,Mulholland, A.J.,Brem, J.,Schofield, C.J.,Spencer, J. Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam. Antimicrob.Agents Chemother. 2019 63 0 0 6QWD 31383664 Crystal structure of KPC-3 2019-03-05 2019-08-21 Tooke, C.L.,Hinchliffe, P.,Lang, P.A.,Mulholland, A.J.,Brem, J.,Schofield, C.J.,Spencer, J. Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam. Antimicrob.Agents Chemother. 2019 63 0 0 6H4C 31417084 A polyamorous repressor: deciphering the evolutionary strategy used by the phage-inducible chromosomal islands to spread in nature. 2018-07-20 2019-08-28 Rafael Ciges-Tomas, J.,Alite, C.,Humphrey, S.,Donderis, J.,Bowring, J.,Salvatella, X.,Penades, J.R.,Marina, A. The structure of a polygamous repressor reveals how phage-inducible chromosomal islands spread in nature. Nat Commun 2019 10 3676 3676 6HAM 30088929 Adenylate kinase 2018-08-08 2019-08-28 Kantaev, R.,Riven, I.,Goldenzweig, A.,Barak, Y.,Dym, O.,Peleg, Y.,Albeck, S.,Fleishman, S.J.,Haran, G. Manipulating the Folding Landscape of a Multidomain Protein. J.Phys.Chem.B 2018 122 11030 11038 6HBV Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein 2018-08-13 2019-08-28 Campopiano, D.J.,Serpico, A.,Marles-Wright, J. Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein To Be Published 0 0 0 0 6HC0 31501441 Bdellovibrio bacteriovorus DgcB FHA domain, tail complex 2018-08-13 2019-08-28 Meek, R.W.,Cadby, I.T.,Moynihan, P.J.,Lovering, A.L. Structural basis for activation of a diguanylate cyclase required for bacterial predation in Bdellovibrio. Nat Commun 2019 10 4086 4086 6HC1 31501441 Bdellovibrio bacteriovorus DgcB FHA in complex with phosphorylated N-terminal peptide 2018-08-13 2019-08-28 Meek, R.W.,Cadby, I.T.,Moynihan, P.J.,Lovering, A.L. Structural basis for activation of a diguanylate cyclase required for bacterial predation in Bdellovibrio. Nat Commun 2019 10 4086 4086 6HNI 31420448 The ligand-bound, closed structure of CD0873, a substrate binding protein with adhesive properties from Clostridium difficile. 2018-09-15 2019-08-28 Bradshaw, W.J.,Bruxelle, J.F.,Kovacs-Simon, A.,Harmer, N.J.,Janoir, C.,Pechine, S.,Acharya, K.R.,Michell, S.L. Molecular features of lipoprotein CD0873: A potential vaccine against the human pathogenClostridioides difficile. J.Biol.Chem. 2019 294 15850 15861 6QW3 31416615 Calcium-bound gelsolin domain 2 2019-03-05 2019-08-28 Bollati, M.,Scalone, E.,Boni, F.,Mastrangelo, E.,Giorgino, T.,Milani, M.,de Rosa, M. High-resolution crystal structure of gelsolin domain 2 in complex with the physiological calcium ion. Biochem.Biophys.Res.Commun. 2019 518 94 99 6R2P Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with FMN and cinnamic acid 2019-03-18 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition To Be Published 0 0 0 0 6R2T Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in the radical form) and phenylpropiolic acid 2019-03-18 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition to be published 0 0 0 0 6R34 Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenyl acetylene (Int3') 2019-03-19 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition To be published 0 0 0 0 6R3J Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and crotonic acid following decarboxylation (Int3) 2019-03-20 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition To be published 0 0 0 0 6R3N Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and butynoic acid (Int1') 2019-03-20 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition To be published 0 0 0 0 6R3O Aspergillus niger ferric acid decarboxylase (Fdc) L439G variant in complex with prFMN (purified in the radical form) and phenylpropiolic acid 2019-03-20 2019-08-28 Bailey, S.S.,Payne, K.A.P.,Saaret, A.,Marshall, S.A.,Gostimskaya, I.,Kosov, I.,Fisher, K.,Hay, S.,Leys, D. Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition to be published 0 0 0 0 6QPF 31485076 Influenza A virus Polymerase Heterotrimer A/duck/Fujian/01/2002(H5N1) 2019-02-13 2019-09-04 Fan, H.,Walker, A.P.,Carrique, L.,Keown, J.R.,Serna Martin, I.,Karia, D.,Sharps, J.,Hengrung, N.,Pardon, E.,Steyaert, J.,Grimes, J.M.,Fodor, E. Structures of influenza A virus RNA polymerase offer insight into viral genome replication. Nature 2019 573 287 290 6QPG 31485076 Influenza A virus Polymerase Heterotrimer A/nt/60/1968(H3N2) in complex with Nanobody NB8205 2019-02-13 2019-09-04 Fan, H.,Walker, A.P.,Carrique, L.,Keown, J.R.,Serna Martin, I.,Karia, D.,Sharps, J.,Hengrung, N.,Pardon, E.,Steyaert, J.,Grimes, J.M.,Fodor, E. Structures of influenza A virus RNA polymerase offer insight into viral genome replication. Nature 2019 573 287 290 6QVG 31127856 Human SHMT2 in complex with lometrexol 2019-03-01 2019-09-04 Scaletti, E.,Jemth, A.S.,Helleday, T.,Stenmark, P. Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs. Febs Lett. 2019 593 1863 1873 6HI1 PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol 2018-08-29 2019-09-11 Convery, M.A.,Summers, D.,Hobbs, H.,Jamieson, C.,Kennedy, A.R.,Pal, S.,Peace, S.,Pogany, P.,Upton, R. A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. To be published 0 0 0 0 6QXL 31484721 Crystal Structure of Pyruvate Kinase II (PykA) from Pseudomonas aeruginosa in complex with sodium malonate, magnesium and glucose-6-phosphate 2019-03-07 2019-09-11 Abdelhamid, Y.,Brear, P.,Greenhalgh, J.,Chee, X.,Rahman, T.,Welch, M. Evolutionary plasticity in the allosteric regulator-binding site of pyruvate kinase isoform PykA fromPseudomonas aeruginosa. J.Biol.Chem. 2019 294 15505 15516 6RD3 31477712 Crystal structure of the wild type OmpK36 from Klebsiella pneumonia 2019-04-12 2019-09-11 Wong, J.L.C.,Romano, M.,Kerry, L.E.,Kwong, H.S.,Low, W.W.,Brett, S.J.,Clements, A.,Beis, K.,Frankel, G. OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo. Nat Commun 2019 10 3957 3957 6S53 31582740 Crystal structure of TRIM21 RING domain in complex with an isopeptide-linked Ube2N~ubiquitin conjugate 2019-06-30 2019-09-11 Kiss, L.,Zeng, J.,Dickson, C.F.,Mallery, D.L.,Yang, J.C.,McLaughlin, S.H.,Boland, A.,Neuhaus, D.,James, L.C. A tri-ionic anchor mechanism drives Ube2N-specific recruitment and K63-chain ubiquitination in TRIM ligases. Nat Commun 2019 10 4502 4502 6FWL 32490192 Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex alpha-Glc-1,3-(1,2-anhydro-carba-mannose) 2018-03-06 2019-09-18 Sobala, L.F.,Speciale, G.,Zhu, S.,Raich, L.,Sannikova, N.,Thompson, A.J.,Hakki, Z.,Lu, D.,Shamsi Kazem Abadi, S.,Lewis, A.R.,Rojas-Cervellera, V.,Bernardo-Seisdedos, G.,Zhang, Y.,Millet, O.,Jimenez-Barbero, J.,Bennet, A.J.,Sollogoub, M.,Rovira, C.,Davies, G.J.,Williams, S.J. An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci. 2020 6 760 770 6FWM 32490192 Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme 2018-03-06 2019-09-18 Sobala, L.F.,Speciale, G.,Zhu, S.,Raich, L.,Sannikova, N.,Thompson, A.J.,Hakki, Z.,Lu, D.,Shamsi Kazem Abadi, S.,Lewis, A.R.,Rojas-Cervellera, V.,Bernardo-Seisdedos, G.,Zhang, Y.,Millet, O.,Jimenez-Barbero, J.,Bennet, A.J.,Sollogoub, M.,Rovira, C.,Davies, G.J.,Williams, S.J. An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci. 2020 6 760 770 6FWO 32490192 Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme 2018-03-06 2019-09-18 Sobala, L.F.,Speciale, G.,Zhu, S.,Raich, L.,Sannikova, N.,Thompson, A.J.,Hakki, Z.,Lu, D.,Shamsi Kazem Abadi, S.,Lewis, A.R.,Rojas-Cervellera, V.,Bernardo-Seisdedos, G.,Zhang, Y.,Millet, O.,Jimenez-Barbero, J.,Bennet, A.J.,Sollogoub, M.,Rovira, C.,Davies, G.J.,Williams, S.J. An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci. 2020 6 760 770 6GQ3 31552298 Human asparagine synthetase (ASNS) in complex with 6-diazo-5-oxo-L-norleucine (DON) at 1.85 A resolution 2018-06-07 2019-09-18 Zhu, W.,Radadiya, A.,Bisson, C.,Wenzel, S.,Nordin, B.E.,Martinez-Marquez, F.,Imasaki, T.,Sedelnikova, S.E.,Coricello, A.,Baumann, P.,Berry, A.H.,Nomanbhoy, T.K.,Kozarich, J.W.,Jin, Y.,Rice, D.W.,Takagi, Y.,Richards, N.G.J. High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Commun Biol 2019 2 345 345 6I3D 31080692 Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin 2018-11-05 2019-09-18 Czarnota, S.,Johannissen, L.O.,Baxter, N.J.,Rummel, F.,Wilson, A.L.,Cliff, M.J.,Levy, C.W.,Scrutton, N.S.,Waltho, J.P.,Hay, S. Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol-O-methyltransferase. Acs Catalysis 2019 9 4394 4401 6Q4X 31513773 Structure of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana 2018-12-06 2019-09-18 Sernee, M.F.,Ralton, J.E.,Nero, T.L.,Sobala, L.F.,Kloehn, J.,Vieira-Lara, M.A.,Cobbold, S.A.,Stanton, L.,Pires, D.E.V.,Hanssen, E.,Males, A.,Ward, T.,Bastidas, L.M.,van der Peet, P.L.,Parker, M.W.,Ascher, D.B.,Williams, S.J.,Davies, G.J.,McConville, M.J. A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites. Cell Host Microbe 2019 26 385 0 6Q4Y 31513773 Structure of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with mannose 2018-12-06 2019-09-18 Sernee, M.F.,Ralton, J.E.,Nero, T.L.,Sobala, L.F.,Kloehn, J.,Vieira-Lara, M.A.,Cobbold, S.A.,Stanton, L.,Pires, D.E.V.,Hanssen, E.,Males, A.,Ward, T.,Bastidas, L.M.,van der Peet, P.L.,Parker, M.W.,Ascher, D.B.,Williams, S.J.,Davies, G.J.,McConville, M.J. A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites. Cell Host Microbe 2019 26 385 0 6QQU 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QQW 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QQZ 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QR0 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors against Mycobacterium abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QRE 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QRF 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2019-09-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QU6 31517055 Adenovirus Serotype 26 (Ad26) in complex with sialic acid, pH4.0 2019-02-26 2019-09-18 Baker, A.T.,Mundy, R.M.,Davies, J.A.,Rizkallah, P.J.,Parker, A.L. Human adenovirus type 26 uses sialic acid-bearing glycans as a primary cell entry receptor. Sci Adv 2019 5 0 0 6QU8 31517055 Adenovirus Serotype 26 (Ad26) in complex with sialic acid, pH8.0 2019-02-26 2019-09-18 Baker, A.T.,Mundy, R.M.,Davies, J.A.,Rizkallah, P.J.,Parker, A.L. Human adenovirus type 26 uses sialic acid-bearing glycans as a primary cell entry receptor. Sci Adv 2019 5 0 0 6SRH Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 2019-09-05 2019-09-18 Adamson, R.J.,Williams, E.P.,Smil, D.,Burgess-Brown, N.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A.N. Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 To Be Published 0 0 0 0 6HKX 31488701 Eg5-inhibitor complex 2018-09-09 2019-09-25 Indorato, R.L.,Talapatra, S.K.,Lin, F.,Haider, S.,Mackay, S.P.,Kozielski, F.,Skoufias, D.A. Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes. Mol.Cancer Ther. 2019 18 2394 2406 6I7G 31531998 Crystal structure of dimeric wild type FICD complexed with ATP 2018-11-16 2019-09-25 Perera, L.A.,Rato, C.,Yan, Y.,Neidhardt, L.,McLaughlin, S.H.,Read, R.J.,Preissler, S.,Ron, D. An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP. Embo J. 2019 38 0 0 6I7H 31531998 Crystal structure of dimeric FICD mutant K256S 2018-11-16 2019-09-25 Perera, L.A.,Rato, C.,Yan, Y.,Neidhardt, L.,McLaughlin, S.H.,Read, R.J.,Preissler, S.,Ron, D. An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP. Embo J. 2019 38 0 0 6I7J 31531998 Crystal structure of monomeric FICD mutant L258D 2018-11-16 2019-09-25 Perera, L.A.,Rato, C.,Yan, Y.,Neidhardt, L.,McLaughlin, S.H.,Read, R.J.,Preissler, S.,Ron, D. An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP. Embo J. 2019 38 0 0 6R4L 31543266 Crystal structure of S. cerevisia Niemann-Pick type C protein NCR1 2019-03-22 2019-09-25 Winkler, M.B.L.,Kidmose, R.T.,Szomek, M.,Thaysen, K.,Rawson, S.,Muench, S.P.,Wustner, D.,Pedersen, B.P. Structural Insight into Eukaryotic Sterol Transport through Niemann-Pick Type C Proteins. Cell 2019 179 485 0 6R4N 31543266 Crystal structure of S. cerevisia Niemann-Pick type C protein NPC2 with ergosterol bound 2019-03-22 2019-09-25 Winkler, M.B.L.,Kidmose, R.T.,Szomek, M.,Thaysen, K.,Rawson, S.,Muench, S.P.,Wustner, D.,Pedersen, B.P. Structural Insight into Eukaryotic Sterol Transport through Niemann-Pick Type C Proteins. Cell 2019 179 485 0 6RB7 31636419 Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant 2019-04-09 2019-09-25 Bell, A.,Brunt, J.,Crost, E.,Vaux, L.,Nepravishta, R.,Owen, C.D.,Latousakis, D.,Xiao, A.,Li, W.,Chen, X.,Walsh, M.A.,Claesen, J.,Angulo, J.,Thomas, G.H.,Juge, N. Elucidation of a sialic acid metabolism pathway in mucus-foraging Ruminococcus gnavus unravels mechanisms of bacterial adaptation to the gut. Nat Microbiol 2019 4 2393 2404 6RD1 31636419 Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant in complex with sialic acid 2019-04-12 2019-09-25 Bell, A.,Brunt, J.,Crost, E.,Vaux, L.,Nepravishta, R.,Owen, C.D.,Latousakis, D.,Xiao, A.,Li, W.,Chen, X.,Walsh, M.A.,Claesen, J.,Angulo, J.,Thomas, G.H.,Juge, N. Elucidation of a sialic acid metabolism pathway in mucus-foraging Ruminococcus gnavus unravels mechanisms of bacterial adaptation to the gut. Nat Microbiol 2019 4 2393 2404 6S7Z 31517489 Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide 2019-07-07 2019-09-25 Whitehouse, A.J.,Libardo, M.D.J.,Kasbekar, M.,Brear, P.D.,Fischer, G.,Thomas, C.J.,Barry 3rd, C.E.,Boshoff, H.I.M.,Coyne, A.G.,Abell, C. Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem. 2019 62 10586 10604 6SH1 31514225 Crystal structure of substrate-free human neprilysin E584D. 2019-08-05 2019-09-25 Moss, S.,Subramanian, V.,Acharya, K.R. Crystal structure of peptide-bound neprilysin reveals key binding interactions. Febs Lett. 2020 594 327 336 6SKC 31521475 Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A 2019-08-15 2019-09-25 Walker, A.L.,Denis, A.,Bingham, R.P.,Boulliot, A.,Edgar, E.V.,Ferrie, A.,Holmes, D.S.,Laroze, A.,Liddle, J.,Fouchet, M.H.,Moquette, A.,Nassau, P.,Pearce, A.C.,Polyakova, O.,Smith, K.J.,Thomas, P.,Thorpe, J.H.,Trottet, L.,Wang, Y.,Hovnanian, A. Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett. 2019 29 126675 126675 6SKD 31521475 Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A 2019-08-15 2019-09-25 Walker, A.L.,Denis, A.,Bingham, R.P.,Boulliot, A.,Edgar, E.V.,Ferrie, A.,Holmes, D.S.,Laroze, A.,Liddle, J.,Fouchet, M.H.,Moquette, A.,Nassau, P.,Pearce, A.C.,Polyakova, O.,Smith, K.J.,Thomas, P.,Thorpe, J.H.,Trottet, L.,Wang, Y.,Hovnanian, A. Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett. 2019 29 126675 126675 6RTX 31548691 Crystal structure of the Patched-1 (PTCH1) ectodomain 1 2019-05-27 2019-10-02 Rudolf, A.F.,Kinnebrew, M.,Kowatsch, C.,Ansell, T.B.,El Omari, K.,Bishop, B.,Pardon, E.,Schwab, R.A.,Malinauskas, T.,Qian, M.,Duman, R.,Covey, D.F.,Steyaert, J.,Wagner, A.,Sansom, M.S.P.,Rohatgi, R.,Siebold, C. The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism. Nat.Chem.Biol. 2019 15 975 982 6RTY 31548691 Crystal structure of the Patched ectodomain in complex with nanobody NB64 2019-05-27 2019-10-02 Rudolf, A.F.,Kinnebrew, M.,Kowatsch, C.,Ansell, T.B.,El Omari, K.,Bishop, B.,Pardon, E.,Schwab, R.A.,Malinauskas, T.,Qian, M.,Duman, R.,Covey, D.F.,Steyaert, J.,Wagner, A.,Sansom, M.S.P.,Rohatgi, R.,Siebold, C. The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism. Nat.Chem.Biol. 2019 15 975 982 6S02 31690116 Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain - ADP bound state 2019-06-13 2019-10-02 Day, J.,Passecker, A.,Beck, H.P.,Vakonakis, I. ThePlasmodium falciparumHsp70-x chaperone assists the heat stress response of the malaria parasite. Faseb J. 2019 33 14611 14624 6SPV 32652058 Crystal structure of PDZ1-2 from PSD-95 2019-09-02 2019-10-02 Rodzli, N.A.,Lockhart-Cairns, M.P.,Levy, C.W.,Chipperfield, J.,Bird, L.,Baldock, C.,Prince, S.M. The Dual PDZ Domain from Postsynaptic Density Protein 95 Forms a Scaffold with Peptide Ligand. Biophys.J. 2020 119 667 689 6GUU Structure of CHD5 PHD2 - tandem chromodomains 2018-06-19 2019-10-09 Alt, A.,Mancini, E.J. Structure of CHD5 PHD2 - tandem chromodomains To Be Published 0 0 0 0 6GUV BTB domain of mouse PATZ1 2018-06-19 2019-10-09 Piepoli, S.,Alt, A.,Atilgan, C.,Mancini, E.J.,Erman, B. Structural analysis of the PATZ1 BTB domain homodimer Acta Crystallogr.,Sect.D 2020 0 0 0 6GUV BTB domain of mouse PATZ1 2018-06-19 2019-10-09 Piepoli, S.,Alt, A.,Atilgan, C.,Mancini, E.J.,Erman, B. Structural analysis of the PATZ1 BTB domain homodimer Acta Crystallogr.,Sect.D 2020 0 0 0 6GUW BTB domain of zebrafish PATZ1 2018-06-19 2019-10-09 Piepoli, S.,Alt, A.,Atilgan, C.,Mancini, E.J.,Erman, B. Structural analysis of the PATZ1 BTB domain homodimer Acta Crystallogr.,Sect.D 2020 0 0 0 6GUW BTB domain of zebrafish PATZ1 2018-06-19 2019-10-09 Piepoli, S.,Alt, A.,Atilgan, C.,Mancini, E.J.,Erman, B. Structural analysis of the PATZ1 BTB domain homodimer Acta Crystallogr.,Sect.D 2020 0 0 0 6IBM Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclosulfate ME776 2018-11-30 2019-10-09 Artola, M.,Hedberg, C.,Rowland, R.J.,Wu, L.,Raich, L.,Ferraz, M.J.,Kytidou, K.,Marel, G.A.,Codee, J.D.C.,Rovira, C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. 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Biotechnol Biofuels 2019 12 232 232 6RYN 31562242 Structure of conglutinin carbohydrate recognition domain with GlcNAc-alpha-1-phosphate bound 2019-06-10 2019-10-09 Paterson, J.M.,Shaw, A.J.,Burns, I.,Dodds, A.W.,Prasad, A.,Reid, K.B.,Greenhough, T.J.,Shrive, A.K. Atomic-resolution crystal structures of the immune protein conglutinin from cow reveal specific interactions of its binding site withN-acetylglucosamine. J.Biol.Chem. 2019 294 17155 17165 6S9S 31570581 Dimerization domain of Xenopus laevis LDB1 in complex with darpin 10 2019-07-15 2019-10-09 Renko, M.,Fiedler, M.,Rutherford, T.J.,Schaefer, J.V.,Pluckthun, A.,Bienz, M. Rotational symmetry of the structured Chip/LDB-SSDP core module of the Wnt enhanceosome. Proc.Natl.Acad.Sci.USA 2019 116 20977 20983 6SG8 31591233 Structure of Sosuga virus receptor binding protein 2019-08-02 2019-10-09 Stelfox, A.J.,Bowden, T.A. A structure-based rationale for sialic acid independent host-cell entry of Sosuga virus. Proc.Natl.Acad.Sci.USA 2019 116 21514 21520 6HR0 Optimizing electroactive organisms: the effect of orthologous proteins 2018-09-26 2019-10-16 Fonseca, B.M.,Silva, L.,Trindade, I.B.,Moe, E.,Matias, P.M.,Louro, R.O.,Paquete, C.M. Optimizing electroactive organisms: the effect of orthologous proteins Frontiers in Energy Research 2019 0 0 0 6HR6 Nitrocefin reacted with catalytic serine (Ser294) of penicillin-binding protein 3 from Pseudomonas aeruginosa 2018-09-26 2019-10-23 Bellini, D.,Dowson, C.G. Nitrocefin acylation of single catalytic serine of penicillin-binding protein 3 from P. aeruginosa To Be Published 0 0 0 0 6HR9 Nitrocefin acylation of both catalytic serines of the Y409 mutant of penicillin-binding protein 3 from P. aeruginosa 2018-09-26 2019-10-23 Bellini, D.,Dowson, C.G. Nitrocefin acylation of both catalytic serines of penicillin-binding protein 3 from P. aeruginosa To Be Published 0 0 0 0 6NOI Crystal structure of Tsn15 in apo form 2019-01-16 2019-10-23 Little, R.,Paiva, F.C.R.,Jenkins, R.,Hong, H.,Sun, Y.,Demydchuk, Y.,Samborskyy, M.,Tosin, M.,Leeper, F.J.,Dias, M.V.B.,Leadlay, P.F. Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis Nat Catal 2019 0 0 0 6HXS Human PARP16 (ARTD15) IN COMPLEX WITH CARBA-NAD 2018-10-18 2019-10-30 Karlberg, T.,Pinto, A.F.,Thorsell, A.G.,Schuler, H. Human PARP16 (ARTD15) IN COMPLEX WITH CARBA-NAD To Be Published 0 0 0 0 6SUO 31620239 ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6) 2019-09-16 2019-10-30 Scott, J.S.,Breed, J.,Carbajo, R.J.,Davey, P.R.,Greenwood, R.,Huynh, H.K.,Klinowska, T.,Morrow, C.J.,Moss, T.A.,Polanski, R.,Nissink, J.W.M.,Varnes, J.,Yang, B. Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry. Acs Med.Chem.Lett. 2019 10 1492 1497 6HNN 31709067 Crystal structure of wild-type IdmH, a putative polyketide cyclase from Streptomyces antibioticus 2018-09-16 2019-11-06 Drulyte, I.,Obajdin, J.,Trinh, C.H.,Kalverda, A.P.,van der Kamp, M.W.,Hemsworth, G.R.,Berry, A. Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase. Iucrj 2019 6 1120 1133 6QB3 31692474 Apo Mcl1 in a complex with a scFv 2018-12-20 2019-11-06 Luptak, J.,Bista, M.,Fisher, D.,Flavell, L.,Gao, N.,Wickson, K.,Kazmirski, S.L.,Howard, T.,Rawlins, P.B.,Hargreaves, D. Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol 2019 75 1003 1014 6QF9 31692474 Structure of an anti-Mcl1 scFv 2019-01-09 2019-11-06 Luptak, J.,Bista, M.,Fisher, D.,Flavell, L.,Gao, N.,Wickson, K.,Kazmirski, S.L.,Howard, T.,Rawlins, P.B.,Hargreaves, D. Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol 2019 75 1003 1014 6RZD 31645552 Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 2019-06-13 2019-11-06 Bule, P.,Chuzel, L.,Blagova, E.,Wu, L.,Gray, M.A.,Henrissat, B.,Rapp, E.,Bertozzi, C.R.,Taron, C.H.,Davies, G.J. Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action. Nat Commun 2019 10 4816 4816 6S00 31645552 Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-acetylneuraminic acid 2019-06-13 2019-11-06 Bule, P.,Chuzel, L.,Blagova, E.,Wu, L.,Gray, M.A.,Henrissat, B.,Rapp, E.,Bertozzi, C.R.,Taron, C.H.,Davies, G.J. Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action. Nat Commun 2019 10 4816 4816 6S04 31645552 Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-glycolylneuraminic acid 2019-06-13 2019-11-06 Bule, P.,Chuzel, L.,Blagova, E.,Wu, L.,Gray, M.A.,Henrissat, B.,Rapp, E.,Bertozzi, C.R.,Taron, C.H.,Davies, G.J. Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action. Nat Commun 2019 10 4816 4816 6RYV Copper oxidase from Colletotrichum graminicola 2019-06-12 2019-11-13 Mathieu, Y.,Offen, W.A.,Forget, S.M.,Ciano, L.,Viborg, A.H.,Blagova, E.,Walton, P.H.,Davies, G.J.,Brumer, H. Discovery of a Fungal Copper Radical Oxidase with High Catalytic Efficiency toward 5-Hydroxymethylfurfural and Benzyl Alcohols for Bioprocessing Acs Catalysis 2020 0 0 0 6S1Y 31682720 Crystal structure of Anopheles gambiae AnoACE2 in complex with gamma-Polyglutamic Acid. 2019-06-19 2019-11-13 Cashman, J.S.,Cozier, G.E.,Harrison, C.,Isaac, R.E.,Acharya, K.R. Crystal structures of angiotensin-converting enzyme from Anopheles gambiae in its native form and with a bound inhibitor. Biochem.J. 2019 476 3505 3520 6S1Z 31682720 Crystal structure of Anopheles gambiae AnoACE2 in complex with fosinoprilat 2019-06-19 2019-11-13 Cashman, J.S.,Cozier, G.E.,Harrison, C.,Isaac, R.E.,Acharya, K.R. Crystal structures of angiotensin-converting enzyme from Anopheles gambiae in its native form and with a bound inhibitor. Biochem.J. 2019 476 3505 3520 6HZJ 31301409 Apo structure of TP domain from clinical penicillin-resistant mutant Neisseria gonorrhoea strain 6140 Penicillin-Binding Protein 2 (PBP2) 2018-10-23 2019-11-20 Bellini, D.,Koekemoer, L.,Newman, H.,Dowson, C.G. Novel and Improved Crystal Structures of H. influenzae, E. coli and P. aeruginosa Penicillin-Binding Protein 3 (PBP3) and N. gonorrhoeae PBP2: Toward a Better Understanding of beta-Lactam Target-Mediated Resistance. J.Mol.Biol. 2019 431 3501 3519 6HZO 31301409 Apo structure of TP domain from Haemophilus influenzae Penicillin-Binding Protein 3 2018-10-23 2019-11-20 Bellini, D.,Koekemoer, L.,Newman, H.,Dowson, C.G. Novel and Improved Crystal Structures of H. influenzae, E. coli and P. aeruginosa Penicillin-Binding Protein 3 (PBP3) and N. gonorrhoeae PBP2: Toward a Better Understanding of beta-Lactam Target-Mediated Resistance. J.Mol.Biol. 2019 431 3501 3519 6HZQ 31301409 Apo structure of TP domain from Escherichia coli Penicillin-Binding Protein 3 2018-10-23 2019-11-20 Bellini, D.,Koekemoer, L.,Newman, H.,Dowson, C.G. Novel and Improved Crystal Structures of H. influenzae, E. coli and P. aeruginosa Penicillin-Binding Protein 3 (PBP3) and N. gonorrhoeae PBP2: Toward a Better Understanding of beta-Lactam Target-Mediated Resistance. J.Mol.Biol. 2019 431 3501 3519 6I56 31692476 Crystal structure of PBSX exported protein XepA 2018-11-13 2019-11-20 Freitag-Pohl, S.,Jasilionis, A.,Hakansson, M.,Svensson, L.A.,Kovacic, R.,Welin, M.,Watzlawick, H.,Wang, L.,Altenbuchner, J.,Plotka, M.,Kaczorowska, A.K.,Kaczorowski, T.,Nordberg Karlsson, E.,Al-Karadaghi, S.,Walse, B.,Aevarsson, A.,Pohl, E. Crystal structures of the Bacillus subtilis prophage lytic cassette proteins XepA and YomS. Acta Crystallogr D Struct Biol 2019 75 1028 1039 6I5O 31692476 Crystal structure of SPBc2 prophage-derived protein YomS 2018-11-14 2019-11-20 Freitag-Pohl, S.,Jasilionis, A.,Hakansson, M.,Svensson, L.A.,Kovacic, R.,Welin, M.,Watzlawick, H.,Wang, L.,Altenbuchner, J.,Plotka, M.,Kaczorowska, A.K.,Kaczorowski, T.,Nordberg Karlsson, E.,Al-Karadaghi, S.,Walse, B.,Aevarsson, A.,Pohl, E. Crystal structures of the Bacillus subtilis prophage lytic cassette proteins XepA and YomS. Acta Crystallogr D Struct Biol 2019 75 1028 1039 6SLG 31710489 HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. 2019-08-19 2019-11-20 Ward, R.A.,Anderton, M.J.,Bethel, P.,Breed, J.,Cook, C.,Davies, E.J.,Dobson, A.,Dong, Z.,Fairley, G.,Farrington, P.,Feron, L.,Flemington, V.,Gibbons, F.D.,Graham, M.A.,Greenwood, R.,Hanson, L.,Hopcroft, P.,Howells, R.,Hudson, J.,James, M.,Jones, C.D.,Jones, C.R.,Li, Y.,Lamont, S.,Lewis, R.,Lindsay, N.,McCabe, J.,McGuire, T.,Rawlins, P.,Roberts, K.,Sandin, L.,Simpson, I.,Swallow, S.,Tang, J.,Tomkinson, G.,Tonge, M.,Wang, Z.,Zhai, B. Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem. 2019 62 11004 11018 6T6C 31698762 Complex with chitin oligomer of C-type lysozyme from the upper gastrointestinal tract of Opisthocomus hoatzin 2019-10-18 2019-11-20 Taylor, E.J.,Skjot, M.,Skov, L.K.,Klausen, M.,De Maria, L.,Gippert, G.P.,Turkenburg, J.P.,Davies, G.J.,Wilson, K.S. The C-Type Lysozyme from the upper Gastrointestinal Tract of Opisthocomus hoatzin, the Stinkbird. Int J Mol Sci 2019 20 0 0 6GIT 35529950 PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - PRODUCT COMPLEX 2018-05-15 2019-11-27 Faba-Rodriguez, R.,Gu, Y.,Salmon, M.,Dionisio, G.,Brinch-Pedersen, H.,Brearley, C.A.,Hemmings, A.M. Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants. Plant Commun. 2022 3 100305 100305 6GIZ 35529950 PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - SUBSTRATE COMPLEX 2018-05-15 2019-11-27 Faba-Rodriguez, R.,Gu, Y.,Salmon, M.,Dionisio, G.,Brinch-Pedersen, H.,Brearley, C.A.,Hemmings, A.M. Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants. Plant Commun. 2022 3 100305 100305 6I7R Structure of pVHL-elongin B-elongin C (VCB) in complex with hydroxylated-HIF-2alpha (523-542) in the P43212 form 2018-11-17 2019-11-27 Chowdhury, R.,Schofield, C.J. HIF-2alpha-pVHL-elongin B-elongin C complex To Be Published 0 0 0 0 6I7U Alpha-1-antitrypsin (Ala250Met) in the native conformation 2018-11-19 2019-11-27 Aldobiyan, I.,Irving, J.A.,Lomas, D.A. Structural determinants of instability in alpha-1-antitrypsin To Be Published 0 0 0 0 6QHE Alcohol Dehydrogenase from Arthrobacter sp. TS-15 in complex with NAD+ 2019-01-16 2019-11-27 Shanati, T.,Lockie, C.,Beloti, L.,Grogan, G.,Ansorge-Schumacher, M. Two Enantiocomplementary Ephedrine Dehydrogenases from Arthrobacter sp. TS-15 with Broad Substrate Specificity Acs Catalysis 2019 9 6202 6211 6SC6 31813847 dAb3/HOIP-RBR apo structure 2019-07-23 2019-11-27 Tsai, Y.I.,Johansson, H.,Dixon, D.,Martin, S.,Chung, C.W.,Clarkson, J.,House, D.,Rittinger, K. Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases. Cell Chem Biol 2020 27 83 0 6SC7 31813847 dAb3/HOIP-RBR-Ligand3 2019-07-23 2019-11-27 Tsai, Y.I.,Johansson, H.,Dixon, D.,Martin, S.,Chung, C.W.,Clarkson, J.,House, D.,Rittinger, K. Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases. Cell Chem Biol 2020 27 83 0 6SC8 31813847 dAb3/HOIP-RBR-Ligand4 2019-07-23 2019-11-27 Tsai, Y.I.,Johansson, H.,Dixon, D.,Martin, S.,Chung, C.W.,Clarkson, J.,House, D.,Rittinger, K. Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases. Cell Chem Biol 2020 27 83 0 6T2J 31813847 dAb3 2019-10-08 2019-11-27 Tsai, Y.I.,Johansson, H.,Dixon, D.,Martin, S.,Chung, C.W.,Clarkson, J.,House, D.,Rittinger, K. Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases. Cell Chem Biol 2020 27 83 0 6T8N Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 2019-10-24 2019-11-27 Adamson, R.J.,Williams, E.P.,Smil, D.,Burgess-Brown, N.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A.N. Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 To Be Published 0 0 0 0 6SIS 31746102 Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB 2019-08-10 2019-12-04 Testa, A.,Hughes, S.J.,Lucas, X.,Wright, J.E.,Ciulli, A. Structure-Based Design of a Macrocyclic PROTAC. Angew.Chem.Int.Ed.Engl. 2020 59 1727 1734 6IAK 30653278 The crystal structure of the chicken CREB3 bZIP 2018-11-26 2019-12-11 Sabaratnam, K.,Renner, M.,Paesen, G.,Harlos, K.,Nair, V.,Owens, R.J.,Grimes, J.M. Insights from the crystal structure of the chicken CREB3 bZIP suggest that members of the CREB3 subfamily transcription factors may be activated in response to oxidative stress. Protein Sci. 2019 28 779 787 6S5Y 31818940 Structure of tandemly arrayed consecutive Rib domains (Rib2R) from Group B Streptococcal species Streptococcus agalactiae 2019-07-02 2019-12-11 Whelan, F.,Lafita, A.,Griffiths, S.C.,Cooper, R.E.M.,Whittingham, J.L.,Turkenburg, J.P.,Manfield, I.W.,St John, A.N.,Paci, E.,Bateman, A.,Potts, J.R. Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection. Proc.Natl.Acad.Sci.USA 2019 116 26540 26548 6GMM Crystal structure of Helicobacter pylori adhesin LabA 2018-05-27 2019-12-18 Paraskevopoulou, V.,Schimpl, M.,Overman, R.C.,Stolnik, S.,Chen, Y.,Nguyen, L.,Winkler, G.S.,Gellert, P.,Klassen, J.S.,Falcone, F.H. Structural and binding characterization of the LacdiNAc-specific adhesin (LabA; HopD) exodomain from Helicobacter pylori Current Research in Structural 2021 0 0 0 6IAY Alpha-1-antitrypsin Queen's (Lys154Asn) variant 2018-11-28 2019-12-18 Aldobiyan, I.,Irving, J.A.,Lomas, D.A. Structural determinants of instability in alpha-1-antitrypsin To Be Published 0 0 0 0 6Q43 Atomic resolution crystal structure of an ABA collagen heterotrimer 2018-12-05 2019-12-18 Jalan, A.A.,Hartgerink, J.D.,Brear, P.,Leitinger, B.,Farndale, R.W. Atomic resolution crystal structure of an AAB collagen heterotrimer Nat.Chem.Biol. 2019 0 0 0 6SX1 31818940 Structure of Rib Standard, a Rib domain from Lactobacillus acidophilus 2019-09-24 2019-12-18 Whelan, F.,Lafita, A.,Griffiths, S.C.,Cooper, R.E.M.,Whittingham, J.L.,Turkenburg, J.P.,Manfield, I.W.,St John, A.N.,Paci, E.,Bateman, A.,Potts, J.R. Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection. Proc.Natl.Acad.Sci.USA 2019 116 26540 26548 6TN8 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 2019-12-06 2019-12-18 Williams, E.P.,Chen, Z.,Burgess-Brown, N.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bullock, A.N. Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 To Be Published 0 0 0 0 6Q3M Structure of CHD4 PHD2 - tandem chromodomains 2018-12-04 2019-12-25 Mancini, E.J.,Alt, A. Structure of histone readers To Be Published 0 0 0 0 6TLY 34081090 Crystal structure of the unconventional kinetochore protein Bodo saltans KKT2 central domain 2019-12-03 2019-12-25 Marciano, G.,Ishii, M.,Nerusheva, O.O.,Akiyoshi, B. Kinetoplastid kinetochore proteins KKT2 and KKT3 have unique centromere localization domains. J.Cell Biol. 2021 220 0 0 6R88 31871183 Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with glycine 2019-04-01 2020-01-01 Alfieri, A.,Doccula, F.G.,Pederzoli, R.,Grenzi, M.,Bonza, M.C.,Luoni, L.,Candeo, A.,Romano Armada, N.,Barbiroli, A.,Valentini, G.,Schneider, T.R.,Bassi, A.,Bolognesi, M.,Nardini, M.,Costa, A. The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel. Proc.Natl.Acad.Sci.USA 2020 117 752 760 6R89 31871183 Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-cysteine 2019-04-01 2020-01-01 Alfieri, A.,Doccula, F.G.,Pederzoli, R.,Grenzi, M.,Bonza, M.C.,Luoni, L.,Candeo, A.,Romano Armada, N.,Barbiroli, A.,Valentini, G.,Schneider, T.R.,Bassi, A.,Bolognesi, M.,Nardini, M.,Costa, A. The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel. Proc.Natl.Acad.Sci.USA 2020 117 752 760 6R8A 31871183 Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-methionine 2019-04-01 2020-01-01 Alfieri, A.,Doccula, F.G.,Pederzoli, R.,Grenzi, M.,Bonza, M.C.,Luoni, L.,Candeo, A.,Romano Armada, N.,Barbiroli, A.,Valentini, G.,Schneider, T.R.,Bassi, A.,Bolognesi, M.,Nardini, M.,Costa, A. The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel. Proc.Natl.Acad.Sci.USA 2020 117 752 760 6T5O 31871050 Bacteroides salyersiae GH164 beta-mannosidase 2019-10-16 2020-01-01 Armstrong, Z.,Davies, G.J. Structure and function ofBs164 beta-mannosidase fromBacteroides salyersiaethe founding member of glycoside hydrolase family GH164. J.Biol.Chem. 2020 295 4316 4326 6TR6 31876313 N-acetylserotonin-Notum complex 2019-12-17 2020-01-08 Zhao, Y.,Ren, J.,Hillier, J.,Jones, M.,Lu, W.,Jones, E.Y. Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum. J. Pineal Res. 2020 68 0 0 6TS2 33352114 Truncated version of Chaetomium thermophilum UDP-Glucose Glucosyl Transferase (UGGT) lacking domain TRXL2 (417-650). 2019-12-19 2020-01-08 Modenutti, C.P.,Blanco Capurro, J.I.,Ibba, R.,Alonzi, D.S.,Song, M.N.,Vasiljevic, S.,Kumar, A.,Chandran, A.V.,Tax, G.,Marti, L.,Hill, J.C.,Lia, A.,Hensen, M.,Waksman, T.,Rushton, J.,Rubichi, S.,Santino, A.,Marti, M.A.,Zitzmann, N.,Roversi, P. Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose: Glycoprotein glucosyltransferase. Structure 2021 29 357 0 6Q9F Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) 2018-12-18 2020-01-15 Pfeffer, I.,Chowdhury, R.,Schofield, C.J. Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) To Be Published 0 0 0 0 6Q9I Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Factor X peptide fragment (39mer-4Ser) 2018-12-18 2020-01-15 Pfeffer, I.,Chowdhury, R.,Schofield, C.J. AspH-H679A.Factor X Complex To Be Published 0 0 0 0 6QA5 Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in the apo form 2018-12-18 2020-01-15 Pfeffer, I.,Chowdhury, R.,Schofield, C.J. Apo aspH-H679A To Be Published 0 0 0 0 6SJ4 31903677 Amidohydrolase, AHS with substrate analog 2019-08-12 2020-01-15 Song, H.,Rao, C.,Deng, Z.,Yu, Y.,Naismith, J.H. The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility. Angew.Chem.Int.Ed.Engl. 2020 59 6054 6061 6SSE 31730149 Transaminase with PMP bound 2019-09-06 2020-01-15 Gao, S.,Liu, H.,de Crecy-Lagard, V.,Zhu, W.,Richards, N.G.J.,Naismith, J.H. PMP-diketopiperazine adducts form at the active site of a PLP dependent enzyme involved in formycin biosynthesis. Chem.Commun.(Camb.) 2019 55 14502 14505 6T6F Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275) 2019-10-18 2020-01-15 Sorrell, F.,Kraemer, A.,Butterworth, S.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Knapp, S.,Structural Genomics Consortium (SGC) CAMK1D bound to CS275 To Be Published 0 0 0 0 6R1N 31626547 Crystal structure of S. aureus seryl-tRNA synthetase complexed to seryl sulfamoyl adenosine 2019-03-14 2020-01-22 Cain, R.,Salimraj, R.,Punekar, A.S.,Bellini, D.,Fishwick, C.W.G.,Czaplewski, L.,Scott, D.J.,Harris, G.,Dowson, C.G.,Lloyd, A.J.,Roper, D.I. Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase. J.Med.Chem. 2019 62 9703 9717 6R1O 31626547 Crystal structure of E. coli seryl-tRNA synthetase complexed to a seryl sulfamoyl adenosine derivative 2019-03-14 2020-01-22 Cain, R.,Salimraj, R.,Punekar, A.S.,Bellini, D.,Fishwick, C.W.G.,Czaplewski, L.,Scott, D.J.,Harris, G.,Dowson, C.G.,Lloyd, A.J.,Roper, D.I. Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase. J.Med.Chem. 2019 62 9703 9717 6SP7 31765155 Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133) 2019-08-31 2020-01-22 Liu, B.,Trout, R.E.L.,Chu, G.H.,McGarry, D.,Jackson, R.W.,Hamrick, J.C.,Daigle, D.M.,Cusick, S.M.,Pozzi, C.,De Luca, F.,Benvenuti, M.,Mangani, S.,Docquier, J.D.,Weiss, W.J.,Pevear, D.C.,Xerri, L.,Burns, C.J. Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections. J.Med.Chem. 2020 63 2789 2801 6TM1 Crystal structure of the DHR2 domain of DOCK10 in complex with RAC3 2019-12-03 2020-01-22 Fan, D.,Yang, J.,Cronin, N.,Barford, D. Structural basis for CDC42 and RAC activation by the dual specificity GEF DOCK10 Biorxiv 2022 0 0 0 6SOM 31930254 Metal free structure of SynFtn variant D137A 2019-08-29 2020-01-29 Bradley, J.M.,Pullin, J.,Moore, G.R.,Svistunenko, D.A.,Hemmings, A.M.,Le Brun, N.E. Routes of iron entry into, and exit from, the catalytic ferroxidase sites of the prokaryotic ferritin SynFtn. Dalton Trans 2020 49 1545 1554 6SON 31930254 2 minute Fe2+ soak structure of SynFtn variant D137A 2019-08-29 2020-01-29 Bradley, J.M.,Pullin, J.,Moore, G.R.,Svistunenko, D.A.,Hemmings, A.M.,Le Brun, N.E. Routes of iron entry into, and exit from, the catalytic ferroxidase sites of the prokaryotic ferritin SynFtn. 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Angew.Chem.Int.Ed.Engl. 2020 59 10549 10556 6RW2 32202781 Bicycle Toxin Conjugate bound to EphA2 2019-06-03 2020-04-08 Mudd, G.E.,Brown, A.,Chen, L.,van Rietschoten, K.,Watcham, S.,Teufel, D.P.,Pavan, S.,Lani, R.,Huxley, P.,Bennett, G.S. Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads. J.Med.Chem. 2020 63 4107 4116 6TGG 34122869 scFv-1SM3 in complex with glycopeptide containing an sp2-imino sugar 2019-11-15 2020-04-08 Bermejo, I.A.,Navo, C.D.,Castro-Lopez, J.,Guerreiro, A.,Jimenez-Moreno, E.,Sanchez Fernandez, E.M.,Garcia-Martin, F.,Hinou, H.,Nishimura, S.I.,Garcia Fernandez, J.M.,Mellet, C.O.,Avenoza, A.,Busto, J.H.,Bernardes, G.J.L.,Hurtado-Guerrero, R.,Peregrina, J.M.,Corzana, F. Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp 2 -iminosugar fragment. Chem Sci 2020 11 3996 4006 6XXQ 32253216 Crystal structure of spectinomycin adenyltransferase AAD(9) from Enterococcus faecialis with ATP and spectinomycin 2020-01-28 2020-04-15 Kanchugal P, S.,Selmer, M. Structural Recognition of Spectinomycin by Resistance Enzyme ANT(9) from Enterococcus faecalis. Antimicrob.Agents Chemother. 2020 64 0 0 6XZ0 32253216 Crystal structure of spectinomycin adenyltransferase AAD(9) from Enterococcus faecialis with spectinomycin 2020-01-31 2020-04-15 Kanchugal P, S.,Selmer, M. Structural Recognition of Spectinomycin by Resistance Enzyme ANT(9) from Enterococcus faecalis. Antimicrob.Agents Chemother. 2020 64 0 0 6YBM Scaffold-ligand complex with ligand unmodelled. 2020-03-17 2020-04-15 Zacharchenko, T.,Lian, L.Y. Scaffold-ligand complex with ligand unmodelled. To Be Published 0 0 0 0 6QYC 32289252 Crystal structure of MtrC from Shewanella baltica OS185 2019-03-08 2020-04-22 Edwards, M.J.,White, G.F.,Butt, J.N.,Richardson, D.J.,Clarke, T.A. The Crystal Structure of a Biological Insulated Transmembrane Molecular Wire. Cell 2020 181 665 0 6S0D H30 MnSOD-3 Mutant II 2019-06-14 2020-04-22 Bonetta, R.,Trinh, C.H.,Hunter, G.J.,Hunter, T. H30 MnSOD-3 Mutant II To Be Published 0 0 0 0 6S2X 32365117 Crystal structure of the Legionella pneumophila ChiA C-terminal domain 2019-06-23 2020-04-22 Rehman, S.,Grigoryeva, L.S.,Richardson, K.H.,Corsini, P.,White, R.C.,Shaw, R.,Portlock, T.J.,Dorgan, B.,Zanjani, Z.S.,Fornili, A.,Cianciotto, N.P.,Garnett, J.A. Structure and functional analysis of the Legionella pneumophila chitinase ChiA reveals a novel mechanism of metal-dependent mucin degradation. Plos Pathog. 2020 16 0 0 6SQ8 32337091 Structure of amide bond synthetase McbA from Marinactinospora thermotolerans 2019-09-03 2020-04-22 Petchey, M.R.,Rowlinson, B.,Lloyd, R.C.,Fairlamb, I.J.S.,Grogan, G. Biocatalytic Synthesis of Moclobemide Using the Amide Bond Synthetase McbA Coupled with an ATP Recycling System. Acs Catalysis 2020 10 4659 4663 6TVP 32254051 Structure of Mycobacterium smegmatis alpha-maltose-1-phosphate synthase GlgM 2020-01-10 2020-04-22 Syson, K.,Stevenson, C.E.M.,Lawson, D.M.,Bornemann, S. Structure of the Mycobacterium smegmatis alpha-maltose-1-phosphate synthase GlgM. Acta Crystallogr.,Sect.F 2020 76 175 181 6RIZ 33171880 Crystal structure of gp41-1 intein (C1A, F65W, D107C) 2019-04-25 2020-04-29 Beyer, H.M.,Virtanen, S.I.,Aranko, A.S.,Mikula, K.M.,Lountos, G.T.,Wlodawer, A.,Ollila, O.H.S.,Iwai, H. The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms. Int J Mol Sci 2020 21 0 0 6QD9 32575985 Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000065 2019-01-01 2020-05-06 Bell, A.S.,Yu, Z.,Hutton, J.A.,Wright, M.H.,Brannigan, J.A.,Paape, D.,Roberts, S.M.,Sutherell, C.L.,Ritzefeld, M.,Wilkinson, A.J.,Smith, D.F.,Leatherbarrow, R.J.,Tate, E.W. 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Nat Microbiol 2020 5 1016 1025 6XV9 32412754 Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor 2020-01-21 2020-05-27 McAulay, K.,Hoyt, E.A.,Thomas, M.,Schimpl, M.,Bodnarchuk, M.S.,Lewis, H.J.,Barratt, D.,Bhavsar, D.,Robinson, D.M.,Deery, M.J.,Ogg, D.J.,Bernardes, G.J.L.,Ward, R.A.,Waring, M.J.,Kettle, J.G. Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc. 2020 142 10358 10372 6YA8 32521228 Cdc7-Dbf4 bound to ADP-BeF3 2020-03-11 2020-05-27 Dick, S.D.,Federico, S.,Hughes, S.M.,Pye, V.E.,O'Reilly, N.,Cherepanov, P. Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase. Structure 2020 28 954 0 6Z4Y Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 To Be Published 0 0 0 0 6Z57 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078 To Be Published 0 0 0 0 6Z58 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003791 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003791 To Be Published 0 0 0 0 6Z59 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 To Be Published 0 0 0 0 6Z5B Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003128 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003128 To Be Published 0 0 0 0 6S73 32242624 Crystal structure of Nek7 SRS mutant bound to compound 51 2019-07-04 2020-06-10 Byrne, M.J.,Nasir, N.,Basmadjian, C.,Bhatia, C.,Cunnison, R.F.,Carr, K.H.,Mas-Droux, C.,Yeoh, S.,Cano, C.,Bayliss, R. 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Mabs 0 12 1801230 1801230 6TEP 32619452 Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP 2019-11-12 2020-06-10 Keenan, T.,Parmeggiani, F.,Malassis, J.,Fontenelle, C.Q.,Vendeville, J.B.,Offen, W.,Both, P.,Huang, K.,Marchesi, A.,Heyam, A.,Young, C.,Charnock, S.J.,Davies, G.J.,Linclau, B.,Flitsch, S.L.,Fascione, M.A. Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol 2020 27 1199 0 6TEQ 32619452 Crystal structure of a galactokinase from Bifidobacterium infantis in complex with 2-deoxy-2-fluoro-galactose 2019-11-12 2020-06-10 Keenan, T.,Parmeggiani, F.,Malassis, J.,Fontenelle, C.Q.,Vendeville, J.B.,Offen, W.,Both, P.,Huang, K.,Marchesi, A.,Heyam, A.,Young, C.,Charnock, S.J.,Davies, G.J.,Linclau, B.,Flitsch, S.L.,Fascione, M.A. Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol 2020 27 1199 0 6TER 32619452 Crystal structure of a galactokinase from Bifidobacterium infantis in complex with Galactose 2019-11-12 2020-06-10 Keenan, T.,Parmeggiani, F.,Malassis, J.,Fontenelle, C.Q.,Vendeville, J.B.,Offen, W.,Both, P.,Huang, K.,Marchesi, A.,Heyam, A.,Young, C.,Charnock, S.J.,Davies, G.J.,Linclau, B.,Flitsch, S.L.,Fascione, M.A. Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol 2020 27 1199 0 6TFD 32431838 Crystal structure of nitrite and NO bound three-domain copper-containing nitrite reductase from Hyphomicrobium denitrificans strain 1NES1 2019-11-13 2020-06-10 Sasaki, D.,Watanabe, T.F.,Eady, R.R.,Garratt, R.C.,Antonyuk, S.V.,Hasnain, S.S. Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes. 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Sci Rep 2020 10 10135 10135 6XTZ 32699409 Structure of Dally-like protein in complex with O-palmitoleoyl serine 2020-01-16 2020-07-29 McGough, I.J.,Vecchia, L.,Bishop, B.,Malinauskas, T.,Beckett, K.,Joshi, D.,O'Reilly, N.,Siebold, C.,Jones, E.Y.,Vincent, J.P. Glypicans shield the Wnt lipid moiety to enable signalling at a distance. Nature 2020 585 85 90 6ZAD 32676144 PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione 2020-06-05 2020-07-29 Spencer, J.A.,Baldwin, I.R.,Barton, N.,Chung, C.W.,Convery, M.A.,Edwards, C.D.,Jamieson, C.,Mallett, D.N.,Rowedder, J.E.,Rowland, P.,Thomas, D.A.,Hardy, C.J. Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta. Acs Med.Chem.Lett. 2020 11 1386 1391 6YJQ Crystal structure of unliganded MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation 2020-04-04 2020-08-05 Darby, J.F.,Gilio, A.K.,Piniello, B.,Roth, C.,Blagova, E.,Rovira, C.,Hubbard, R.E.,Davies, G.J.,Wu, L. Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V Acs Catalysis 2020 0 0 0 6YJS Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with biantennary pentasaccharide M592 2020-04-04 2020-08-05 Darby, J.F.,Gilio, A.K.,Piniello, B.,Roth, C.,Blagova, E.,Rovira, C.,Hubbard, R.E.,Davies, G.J.,Wu, L. 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Coli in complex with NADH 2019-08-23 2020-08-12 Sharma, M.,Abayakoon, P.,Lingford, J.P.,Epa, R.,John, A.,Jin, Y.,Goddard-Borger, E.D.,Davies, G.J.,Williams, S.J. Dynamic Structural Changes Accompany the Production of Dihydroxypropanesulfonate by Sulfolactaldehyde Reductase Acs Catalysis 2020 0 0 0 6YFZ 32783966 Crystal structure of MKK7 (MAP2K7), apo form 2020-03-27 2020-08-12 Schroder, M.,Tan, L.,Wang, J.,Liang, Y.,Gray, N.S.,Knapp, S.,Chaikuad, A. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol 2020 27 1285 0 6YG2 32783966 Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes 2020-03-27 2020-08-12 Schroder, M.,Tan, L.,Wang, J.,Liang, Y.,Gray, N.S.,Knapp, S.,Chaikuad, A. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol 2020 27 1285 0 6YG4 32783966 Crystal structure of MKK7 (MAP2K7) in complex with K00007 2020-03-27 2020-08-12 Schroder, M.,Tan, L.,Wang, J.,Liang, Y.,Gray, N.S.,Knapp, S.,Chaikuad, A. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol 2020 27 1285 0 6YG5 32783966 Crystal structure of MKK7 (MAP2K7) in complex with ASC69 2020-03-27 2020-08-12 Schroder, M.,Tan, L.,Wang, J.,Liang, Y.,Gray, N.S.,Knapp, S.,Chaikuad, A. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol 2020 27 1285 0 6YZ4 32783966 Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site 2020-05-06 2020-08-12 Schroder, M.,Tan, L.,Wang, J.,Liang, Y.,Gray, N.S.,Knapp, S.,Chaikuad, A. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol 2020 27 1285 0 6TBF 32899288 Structure of a beta galactosidase with inhibitor 2019-11-01 2020-08-19 Weber, P.,Thonhofer, M.,Averill, S.,Davies, G.J.,Santana, A.G.,Muller, P.,Nasseri, S.A.,Offen, W.A.,Pabst, B.M.,Paschke, E.,Schalli, M.,Torvisco, A.,Tschernutter, M.,Tysoe, C.,Windischhofer, W.,Withers, S.G.,Wolfsgruber, A.,Wrodnigg, T.M.,Stutz, A.E. Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine. Molecules 2020 25 0 0 6TBG 32899288 Structure of a beta galactosidase with inhibitor 2019-11-01 2020-08-19 Weber, P.,Thonhofer, M.,Averill, S.,Davies, G.J.,Santana, A.G.,Muller, P.,Nasseri, S.A.,Offen, W.A.,Pabst, B.M.,Paschke, E.,Schalli, M.,Torvisco, A.,Tschernutter, M.,Tysoe, C.,Windischhofer, W.,Withers, S.G.,Wolfsgruber, A.,Wrodnigg, T.M.,Stutz, A.E. 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Int J Mol Sci 2020 21 0 0 6Y5N 32948590 RING-DTC domain of Deltex1 2020-02-25 2020-09-30 Chatrin, C.,Gabrielsen, M.,Buetow, L.,Nakasone, M.A.,Ahmed, S.F.,Sumpton, D.,Sibbet, G.J.,Smith, B.O.,Huang, D.T. Structural insights into ADP-ribosylation of ubiquitin by Deltex family E3 ubiquitin ligases. Sci Adv 2020 6 0 0 6ZEI 32975518 Structure of PP1-IRSp53 S455E chimera [PP1(7-304) + linker (G/S)x9 + IRSp53(449-465)] bound to Phactr1 (516-580) 2020-06-16 2020-09-30 Fedoryshchak, R.O.,Prechova, M.,Butler, A.,Lee, R.,O'Reilly, N.,Flynn, H.R.,Snijders, A.P.,Eder, N.,Ultanir, S.,Mouilleron, S.,Treisman, R. Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme. Elife 2020 9 0 0 6ZZQ 33391858 Crystal structure of (R)-3-hydroxybutyrate dehydrogenase from Acinetobacter baumannii complexed with NAD+ and acetoacetate 2020-08-05 2020-10-07 Machado, T.F.G.,Purg, M.,McMahon, S.A.,Read, B.J.,Oehler, V.,Aqvist, J.,Gloster, T.M.,da Silva, R.G. 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To Be Published 0 0 0 0 6YJK 33021503 Structure of CYRI-B (FAM49B) from Rhincodon typus 2020-04-03 2020-10-14 Kaplan, E.,Stone, R.,Hume, P.J.,Greene, N.P.,Koronakis, V. Structure of CYRI-B (FAM49B), a key regulator of cellular actin assembly. Acta Crystallogr D Struct Biol 2020 76 1015 1024 6ZVM 32957706 Botulinum neurotoxin B2 binding domain in complex with GD1a 2020-07-25 2020-10-14 Davies, J.R.,Masuyer, G.,Stenmark, P. Structural and Biochemical Characterization of Botulinum Neurotoxin Subtype B2 Binding to Its Receptors. Toxins 2020 12 0 0 6ZVN 32957706 Botulinum neurotoxin B2 binding domain in complex with human synaptotagmin I 2020-07-25 2020-10-14 Davies, J.R.,Masuyer, G.,Stenmark, P. Structural and Biochemical Characterization of Botulinum Neurotoxin Subtype B2 Binding to Its Receptors. Toxins 2020 12 0 0 6TJU 33028863 X-ray structure of C-terminal domain of human T-cell lymphotropic virus type 1 (HTLV-1) 2019-11-26 2020-10-21 Barski, M.S.,Minnell, J.J.,Hodakova, Z.,Pye, V.E.,Nans, A.,Cherepanov, P.,Maertens, G.N. Cryo-EM structure of the deltaretroviral intasome in complex with the PP2A regulatory subunit B56 gamma. Nat Commun 2020 11 5043 5043 6TWH 33031770 Crystal structure of the haemagglutinin mutant (Gln226Leu, Gly228Ser) from an H10N7 seal influenza virus isolated in Germany 2020-01-13 2020-10-21 Herfst, S.,Zhang, J.,Richard, M.,McBride, R.,Lexmond, P.,Bestebroer, T.M.,Spronken, M.I.J.,de Meulder, D.,van den Brand, J.M.,Rosu, M.E.,Martin, S.R.,Gamblin, S.J.,Xiong, X.,Peng, W.,Bodewes, R.,van der Vries, E.,Osterhaus, A.D.M.E.,Paulson, J.C.,Skehel, J.J.,Fouchier, R.A.M. Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals. Cell Host Microbe 2020 28 602 0 6ZDM 33073275 Crystal structure of human heparanase in complex with a N',6O'-bis-sulfated 4-methylumbelliferyl heparan sulfate disaccharide 2020-06-14 2020-10-21 Wu, L.,Wimmer, N.,Davies, G.J.,Ferro, V. Structural insights into heparanase activity using a fluorogenic heparan sulfate disaccharide. Chem.Commun.(Camb.) 2020 56 13780 13783 6TR3 32333083 Ruminococcus gnavus GH29 fucosidase E1_10125 in complex with fucose 2019-12-17 2020-10-28 Wu, H.,Rebello, O.,Crost, E.H.,Owen, C.D.,Walpole, S.,Bennati-Granier, C.,Ndeh, D.,Monaco, S.,Hicks, T.,Colvile, A.,Urbanowicz, P.A.,Walsh, M.A.,Angulo, J.,Spencer, D.I.R.,Juge, N. Fucosidases from the human gut symbiont Ruminococcus gnavus. Cell.Mol.Life Sci. 2021 78 675 693 6TS8 33352114 Chaetomium thermophilum UDP-Glucose Glucosyl Transferase (UGGT) double cysteine mutant G177C/A786C. 2019-12-20 2020-10-28 Modenutti, C.P.,Blanco Capurro, J.I.,Ibba, R.,Alonzi, D.S.,Song, M.N.,Vasiljevic, S.,Kumar, A.,Chandran, A.V.,Tax, G.,Marti, L.,Hill, J.C.,Lia, A.,Hensen, M.,Waksman, T.,Rushton, J.,Rubichi, S.,Santino, A.,Marti, M.A.,Zitzmann, N.,Roversi, P. Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose: Glycoprotein glucosyltransferase. Structure 2021 29 357 0 6YDK 33139716 Substrate-free P146A variant of beta-phosphoglucomutase from Lactococcus lactis 2020-03-20 2020-10-28 Wood, H.P.,Cruz-Navarrete, F.A.,Baxter, N.J.,Trevitt, C.R.,Robertson, A.J.,Dix, S.R.,Hounslow, A.M.,Cliff, M.J.,Waltho, J.P. Allomorphy as a mechanism of post-translational control of enzyme activity. Nat Commun 2020 11 5538 5538 6YES 33239638 Crystal structure of type I-D CRISPR-Cas nuclease Cas10d 2020-03-25 2020-10-28 Manav, M.C.,Van, L.B.,Lin, J.,Fuglsang, A.,Peng, X.,Brodersen, D.E. Structural basis for inhibition of an archaeal CRISPR-Cas type I-D large subunit by an anti-CRISPR protein. Nat Commun 2020 11 5993 5993 6ZPT 33067882 Crystal structure of the open conformation of S2_S'-mutant human Angiotensin-1 converting enzyme N-domain. 2020-07-09 2020-10-28 Cozier, G.E.,Lubbe, L.,Sturrock, E.D.,Acharya, K.R. Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics. Febs J. 2021 288 2238 2256 6ZPU 33067882 Crystal structure of Angiotensin-1 converting enzyme C-domain with inserted symmetry molecule C-terminus. 2020-07-09 2020-10-28 Cozier, G.E.,Lubbe, L.,Sturrock, E.D.,Acharya, K.R. Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics. Febs J. 2021 288 2238 2256 7AB0 33119085 Apo crystal structure of the MerTK kinase domain 2020-09-05 2020-10-28 Pflug, A.,Schimpl, M.,Nissink, J.W.M.,Overman, R.C.,Rawlins, P.B.,Truman, C.,Underwood, E.,Warwicker, J.,Winter-Holt, J.,McCoull, W. A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J. 2020 477 4443 4452 7AB2 33119085 Crystal structure of MerTK kinase domain in complex with UNC2025 2020-09-05 2020-10-28 Pflug, A.,Schimpl, M.,Nissink, J.W.M.,Overman, R.C.,Rawlins, P.B.,Truman, C.,Underwood, E.,Warwicker, J.,Winter-Holt, J.,McCoull, W. A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J. 2020 477 4443 4452 6XWD 33109610 14-3-3 sigma bound to canonical mono-phosphorylated aminopeptidase N (APN, CD13) binding motif 2020-01-23 2020-11-04 Kiehstaller, S.,Ottmann, C.,Hennig, S. MMP activation-associated aminopeptidase N reveals a bivalent 14-3-3 binding motif. J.Biol.Chem. 2020 295 18266 18275 7AEW 33109610 14-3-3 sigma bound to bis-phosphorylated aminopeptidase N (APN, CD13) via canonical and non-canonical binding motifs 2020-09-18 2020-11-04 Kiehstaller, S.,Ottmann, C.,Hennig, S. MMP activation-associated aminopeptidase N reveals a bivalent 14-3-3 binding motif. J.Biol.Chem. 2020 295 18266 18275 6Z1A 33420011 Ternary complex of Staphylococcus aureus DNA gyrase with AMK12 and DNA 2020-05-13 2020-11-11 Kolaric, A.,Germe, T.,Hrast, M.,Stevenson, C.E.M.,Lawson, D.M.,Burton, N.P.,Voros, J.,Maxwell, A.,Minovski, N.,Anderluh, M. Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds. Nat Commun 2021 12 150 150 6ZQ1 33135683 Structure of AraDNJ-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 2020-07-09 2020-11-11 McGregor, N.G.S.,Turkenburg, J.P.,Morkeberg Krogh, K.B.R.,Nielsen, J.E.,Artola, M.,Stubbs, K.A.,Overkleeft, H.S.,Davies, G.J. Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi. Acta Crystallogr D Struct Biol 2020 76 1124 1133 7AK3 33114754 CLK1 bound with CAF052 2020-09-29 2020-11-11 Schroder, M.,Filippakopoulos, P.,Schwalm, M.P.,Ferrer, C.A.,Drewry, D.H.,Knapp, S.,Chaikuad, A. Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3. Int J Mol Sci 2020 21 0 0 6REO Crystal structure of 3fPizza6-SH with Sulphate ion 2019-04-12 2020-11-18 Noguchi, H.,Clarke, D.E.,Gryspeerdt, J.L.,Feyter, S.D.,Voet, A.R.D. Artificial beta-Propeller Protein-based Hydrolases To Be Published 0 0 0 0 6RLI The structure of the self-assembled 3fPizza6-SH crystal 2019-05-02 2020-11-18 Noguchi, H.,Voet, A.R.D. Self-assembled Pizza proteins To Be Published 0 0 0 0 6RMT 34434196 Crystal structure of disulphide-linked human C3d dimer 2019-05-07 2020-11-18 Wahid, A.A.,Dunphy, R.W.,Macpherson, A.,Gibson, B.G.,Kulik, L.,Whale, K.,Back, C.,Hallam, T.M.,Alkhawaja, B.,Martin, R.L.,Meschede, I.,Laabei, M.,Lawson, A.D.G.,Holers, V.M.,Watts, A.G.,Crennell, S.J.,Harris, C.L.,Marchbank, K.J.,van den Elsen, J.M.H. Insights Into the Structure-Function Relationships of Dimeric C3d Fragments. Front Immunol 2021 12 714055 714055 6RMU Crystal structure of disulphide-linked human C3d dimer in complex with Staphylococcus aureus complement subversion protein Sbi-IV 2019-05-07 2020-11-18 Dunphy, R.W.,Wahid, A.A.,Back, C.R.,Martin, R.L.,Watts, A.G.,Dodson, C.A.,Crennell, S.J.,van den Elsen, J.M.H. 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Febs J. 2020 287 3944 3966 6TPA 32599324 CDK8/CyclinC in complex with drug ETP-50775 2019-12-12 2020-11-18 Martinez-Gonzalez, S.,Garcia, A.B.,Albarran, M.I.,Cebria, A.,Amezquita-Alves, A.,Garcia-Campos, F.J.,Martinez-Gago, J.,Martinez-Torrecuadrada, J.,Munoz, I.,Blanco-Aparicio, C.,Pastor, J. Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors. Eur.J.Med.Chem. 2020 201 112443 112443 6Y9E 32637047 Crystal structure of putative ancestral haloalkane dehalogenase AncHLD2 (node 2) 2020-03-09 2020-11-18 Babkova, P.,Dunajova, Z.,Chaloupkova, R.,Damborsky, J.,Bednar, D.,Marek, M. Structures of hyperstable ancestral haloalkane dehalogenases show restricted conformational dynamics. Comput Struct Biotechnol J 2020 18 1497 1508 6Y9F 32637047 Crystal structure of putative ancestral haloalkane dehalogenase AncHLD3 (node 3) 2020-03-09 2020-11-18 Babkova, P.,Dunajova, Z.,Chaloupkova, R.,Damborsky, J.,Bednar, D.,Marek, M. Structures of hyperstable ancestral haloalkane dehalogenases show restricted conformational dynamics. Comput Struct Biotechnol J 2020 18 1497 1508 6Y9G 32637047 Crystal structure of putative ancestral haloalkane dehalogenase AncHLD5 (node 5) 2020-03-09 2020-11-18 Babkova, P.,Dunajova, Z.,Chaloupkova, R.,Damborsky, J.,Bednar, D.,Marek, M. Structures of hyperstable ancestral haloalkane dehalogenases show restricted conformational dynamics. Comput Struct Biotechnol J 2020 18 1497 1508 6ZAZ 33398001 Fructo-oligosaccharide transporter BT 1762-63 2020-06-06 2020-11-18 Gray, D.A.,White, J.B.R.,Oluwole, A.O.,Rath, P.,Glenwright, A.J.,Mazur, A.,Zahn, M.,Basle, A.,Morland, C.,Evans, S.L.,Cartmell, A.,Robinson, C.V.,Hiller, S.,Ranson, N.A.,Bolam, D.N.,van den Berg, B. Insights into SusCD-mediated glycan import by a prominent gut symbiont. Nat Commun 2021 12 44 44 6ZDF 33154157 Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with HEPES 2020-06-14 2020-11-18 Sobala, L.F.,Fernandes, P.Z.,Hakki, Z.,Thompson, A.J.,Howe, J.D.,Hill, M.,Zitzmann, N.,Davies, S.,Stamataki, Z.,Butters, T.D.,Alonzi, D.S.,Williams, S.J.,Davies, G.J. Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target. Proc.Natl.Acad.Sci.USA 2020 117 29595 29601 7AJL 33217330 Cyrstal structure of CYRI-B/Fam49B 2020-09-29 2020-11-18 Yelland, T.,Le, A.H.,Nikolaou, S.,Insall, R.,Machesky, L.,Ismail, S. Structural Basis of CYRI-B Direct Competition with Scar/WAVE Complex for Rac1. Structure 2021 29 226 0 6TH2 33420031 Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP 2019-11-18 2020-11-25 Mendes, V.,Green, S.R.,Evans, J.C.,Hess, J.,Blaszczyk, M.,Spry, C.,Bryant, O.,Cory-Wright, J.,Chan, D.S.,Torres, P.H.M.,Wang, Z.,Nahiyaan, N.,O'Neill, S.,Damerow, S.,Post, J.,Bayliss, T.,Lynch, S.L.,Coyne, A.G.,Ray, P.C.,Abell, C.,Rhee, K.Y.,Boshoff, H.I.M.,Barry, C.E.,Mizrahi, V.,Wyatt, P.G.,Blundell, T.L. Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site. Nat Commun 2021 12 143 143 6TVN Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase 2020-01-10 2020-11-25 Brear, P.,Fischer, G.,May, M.,Pantelejevs, T.,Mathieu, R.,Rossmann, M.,Wagstaff, J.,Blaszczyk, B.,Hyvonen, M. Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C To Be Published 0 0 0 0 6YAJ 33193259 Split gene transketolase, inactive beta4 tetramer 2020-03-12 2020-11-25 James, P.,Isupov, M.N.,De Rose, S.A.,Sayer, C.,Cole, I.S.,Littlechild, J.A. A 'Split-Gene' Transketolase From the Hyper-Thermophilic Bacterium Carboxydothermus hydrogenoformans : Structure and Biochemical Characterization. Front Microbiol 2020 11 592353 592353 6ZQT 33214225 Crystal structure of the RLIP76 Ral binding domain mutant (E427H/Q433L/K440R) in complex with RalB-GMPPNP 2020-07-10 2020-11-25 Hurd, C.A.,Brear, P.,Revell, J.,Ross, S.,Mott, H.R.,Owen, D. Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases. J.Biol.Chem. 2020 296 100101 100101 6XYX 33708392 Crystal structure of the BCL6 BTB domain in complex with the NCoR1 BBD corepressor peptide 2020-01-31 2020-12-02 Zacharchenko, T.,Wright, S. Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone. Iucrj 2021 8 154 160 6XZZ 33708392 Crystal structure of the BCL6 BTB domain in complex with the NCoR1 BBD2 peptide 2020-02-05 2020-12-02 Zacharchenko, T.,Wright, S. Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone. Iucrj 2021 8 154 160 6ZCJ 33159816 14-3-3sigma in complex with SLP76pS376 phosphopeptide crystal structure 2020-06-11 2020-12-02 Soini, L.,Leysen, S.,Davis, J.,Westwood, M.,Ottmann, C. The 14-3-3/SLP76 protein-protein interaction in T-cell receptor signalling: a structural and biophysical characterization. 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Cold Spring Harb Perspect Med 2021 11 0 0 7CIB 33210531 Crystal structure of P.aeruginosa LpxC in complex with inhibitor 2020-07-07 2020-12-02 Yamada, Y.,Takashima, H.,Walmsley, D.L.,Ushiyama, F.,Matsuda, Y.,Kanazawa, H.,Yamaguchi-Sasaki, T.,Tanaka-Yamamoto, N.,Yamagishi, J.,Kurimoto-Tsuruta, R.,Ogata, Y.,Ohtake, N.,Angove, H.,Baker, L.,Harris, R.,Macias, A.,Robertson, A.,Surgenor, A.,Watanabe, H.,Nakano, K.,Mima, M.,Iwamoto, K.,Okada, A.,Takata, I.,Hitaka, K.,Tanaka, A.,Fujita, K.,Sugiyama, H.,Hubbard, R.E. Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem. 2020 63 14805 14820 6SNL 33242357 (R)-selective amine transaminase from Exophiala sideris 2019-08-26 2020-12-09 Telzerow, A.,Paris, J.,Hakansson, M.,Gonzalez-Sabin, J.,Rios-Lombardia, N.,Groger, H.,Moris, F.,Schurmann, M.,Schwab, H.,Steiner, K. Expanding the Toolbox of R-Selective Amine Transaminases by Identification and Characterization of New Members. Chembiochem 2021 22 1232 1242 6YT0 33257858 Magnesium chelatase H subunit (ChlH) E660D variant from Synechocystis sp.PCC6803 2020-04-23 2020-12-09 Adams, N.B.P.,Bisson, C.,Brindley, A.A.,Farmer, D.A.,Davison, P.A.,Reid, J.D.,Hunter, C.N. The active site of magnesium chelatase. Nat.Plants 2020 6 1491 1502 6ZJ5 33154157 Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcDMJ and hexatungstotellurate(VI) TEW 2020-06-27 2020-12-09 Sobala, L.F.,Fernandes, P.Z.,Hakki, Z.,Thompson, A.J.,Howe, J.D.,Hill, M.,Zitzmann, N.,Davies, S.,Stamataki, Z.,Butters, T.D.,Alonzi, D.S.,Williams, S.J.,Davies, G.J. Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target. 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Structure and Characterization of Phosphoglucomutase 5 from Atlantic and Baltic Herring-An Inactive Enzyme with Intact Substrate Binding. Biomolecules 2020 10 0 0 6ZYI 33295873 Crystal structure of HSP70 ATPase domain in complex with ADP and calcium 2020-08-01 2020-12-16 Preissler, S.,Rato, C.,Yan, Y.,Perera, L.A.,Czako, A.,Ron, D. Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes. Elife 2020 9 0 0 6ZYJ 33295873 Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium 2020-08-01 2020-12-16 Preissler, S.,Rato, C.,Yan, Y.,Perera, L.A.,Czako, A.,Ron, D. Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes. Elife 2020 9 0 0 7AUC 33647232 Crystal structure of an engineered helicase domain construct for human Bloom syndrome protein (BLM) 2020-11-02 2020-12-16 Chen, X.,Ali, Y.I.,Fisher, C.E.,Arribas-Bosacoma, R.,Rajasekaran, M.B.,Williams, G.,Walker, S.,Booth, J.R.,Hudson, J.J.,Roe, S.M.,Pearl, L.H.,Ward, S.E.,Pearl, F.M.,Oliver, A.W. Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein. Elife 2021 10 0 0 7AW6 The extracellular region of CD33 with bound sialoside analogue P22 2020-11-06 2020-12-16 Bradshaw, W.J.,Katis, V.L.,Thompson, A.P.,Arrowsmith, C.H.,Edwards, A.M.,von Delft, F.,Bountra, C.,Gileadi, O. The extracellular region of CD33 with bound sialoside analogue P22 To Be Published 0 0 0 0 7B53 Crystal structure of MurE from E.coli 2020-12-03 2020-12-16 Koekemoer, L.,Steindel, M.,Fairhead, M.,Talon, R.,Douangamath, A.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F.,Krojer, T. Crystal structure of MurE from E.coli To Be Published 0 0 0 0 6Z22 33257320 Crystal structure of deacylation mutant KPC-4 (E166Q) 2020-05-14 2020-12-23 Tooke, C.L.,Hinchliffe, P.,Bonomo, R.A.,Schofield, C.J.,Mulholland, A.J.,Spencer, J. Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance. J.Biol.Chem. 2020 296 100126 100126 6Z24 33257320 Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-2 (E166Q) 2020-05-14 2020-12-23 Tooke, C.L.,Hinchliffe, P.,Bonomo, R.A.,Schofield, C.J.,Mulholland, A.J.,Spencer, J. Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance. J.Biol.Chem. 2020 296 100126 100126 6Z25 33257320 Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-4 (E166Q) 2020-05-14 2020-12-23 Tooke, C.L.,Hinchliffe, P.,Bonomo, R.A.,Schofield, C.J.,Mulholland, A.J.,Spencer, J. Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance. J.Biol.Chem. 2020 296 100126 100126 7APV 34387696 Structure of Artemis/DCLRE1C/SNM1C in complex with Ceftriaxone 2020-10-20 2020-12-23 Yosaatmadja, Y.,Baddock, H.T.,Newman, J.A.,Bielinski, M.,Gavard, A.E.,Mukhopadhyay, S.M.M.,Dannerfjord, A.A.,Schofield, C.J.,McHugh, P.J.,Gileadi, O. Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition. Nucleic Acids Res. 2021 49 9310 9326 6TTG 33524686 Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62 2019-12-27 2020-12-30 Durcik, M.,Nyerges, A.,Skok, Z.,Skledar, D.G.,Trontelj, J.,Zidar, N.,Ilas, J.,Zega, A.,Cruz, C.D.,Tammela, P.,Welin, M.,Kimbung, Y.R.,Focht, D.,Benek, O.,Revesz, T.,Draskovits, G.,Szili, P.E.,Daruka, L.,Pal, C.,Kikelj, D.,Masic, L.P.,Tomasic, T. New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens. Eur.J.Med.Chem. 2021 213 113200 113200 6TTG 33524686 Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62 2019-12-27 2020-12-30 Durcik, M.,Nyerges, A.,Skok, Z.,Skledar, D.G.,Trontelj, J.,Zidar, N.,Ilas, J.,Zega, A.,Cruz, C.D.,Tammela, P.,Welin, M.,Kimbung, Y.R.,Focht, D.,Benek, O.,Revesz, T.,Draskovits, G.,Szili, P.E.,Daruka, L.,Pal, C.,Kikelj, D.,Masic, L.P.,Tomasic, T. New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens. Eur.J.Med.Chem. 2021 213 113200 113200 6YD9 33329764 Ecoli GyrB24 with inhibitor 16a 2020-03-20 2020-12-30 Skok, Z.,Barancokova, M.,Benek, O.,Cruz, C.D.,Tammela, P.,Tomasic, T.,Zidar, N.,Masic, L.P.,Zega, A.,Stevenson, C.E.M.,Mundy, J.E.A.,Lawson, D.M.,Maxwell, A.,Kikelj, D.,Ilas, J. Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors. Acs Med.Chem.Lett. 2020 11 2433 2440 6YW1 33319810 HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with 2OG and RaPID-derived silent allosteric cyclic peptide 3C (14-mer) 2020-04-29 2020-12-30 Chowdhury, R.,Abboud, M.I.,McAllister, T.E.,Banerji, B.,Bhushan, B.,Sorensen, J.L.,Kawamura, A.,Schofield, C.J. Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep 2020 10 21964 21964 6YW3 33319810 HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) in complex with N-Oxalyl Glycine (NOG), HIF-1ALPHA CODD (556-574) and a RaPID-derived cyclic peptide 3C (14-mer) 2020-04-29 2020-12-30 Chowdhury, R.,Abboud, M.I.,McAllister, T.E.,Banerji, B.,Bhushan, B.,Sorensen, J.L.,Kawamura, A.,Schofield, C.J. Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep 2020 10 21964 21964 7ASU 33335104 Crystal structure of tWHD1 of Rpc5 subunit of human RNA Polymerase III 2020-10-28 2020-12-30 Ramsay, E.P.,Abascal-Palacios, G.,Daiss, J.L.,King, H.,Gouge, J.,Pilsl, M.,Beuron, F.,Morris, E.,Gunkel, P.,Engel, C.,Vannini, A. Structure of human RNA polymerase III. Nat Commun 2020 11 6409 6409 5S8O XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01460c (space group P212121) 2020-12-17 2021-01-13 Krojer, T.,Talon, R.,Fairhead, M.,Szykowska, A.,Burgess-Brown, N.A.,Brennan, P.E.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F. XChem group deposition To Be Published 0 0 0 0 5S8P XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group P212121) 2020-12-17 2021-01-13 Krojer, T.,Talon, R.,Fairhead, M.,Szykowska, A.,Burgess-Brown, N.A.,Brennan, P.E.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F. XChem group deposition To Be Published 0 0 0 0 6TS3 EF-hands 3 and 4 of alpha-actinin in complex with CaMKII regulatory segment 2019-12-19 2021-01-13 Zhu, J.,Gold, M. EF-hands 3 and 4 of alpha-actinin in complex with CaMKII regulatory segment To Be Published 0 0 0 0 6Y6S 33488964 Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 6.8 2020-02-27 2021-01-13 Viuff, A.,Salamone, S.,McLoughlin, J.,Deane, J.E.,Jensen, H.H. The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase. Acs Med.Chem.Lett. 2021 12 56 59 6Y6T 33488964 Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 4.6 2020-02-27 2021-01-13 Viuff, A.,Salamone, S.,McLoughlin, J.,Deane, J.E.,Jensen, H.H. The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase. Acs Med.Chem.Lett. 2021 12 56 59 7AAD 33511412 Crystal structure of the catalytic domain of human PARP1 in complex with olaparib 2020-09-04 2021-01-13 Ogden, T.E.H.,Yang, J.C.,Schimpl, M.,Easton, L.E.,Underwood, E.,Rawlins, P.B.,McCauley, M.M.,Langelier, M.F.,Pascal, J.M.,Embrey, K.J.,Neuhaus, D. Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res. 2021 49 2266 2288 7AB8 33484636 Crystal structure of a GDNF-GFRalpha1 complex 2020-09-07 2021-01-13 Adams, S.E.,Purkiss, A.G.,Knowles, P.P.,Nans, A.,Briggs, D.C.,Borg, A.,Earl, C.P.,Goodman, K.M.,Nawrotek, A.,Borg, A.J.,McIntosh, P.B.,Houghton, F.M.,Kjaer, S.,McDonald, N.Q. A two-site flexible clamp mechanism for RET-GDNF-GFR alpha 1 assembly reveals both conformational adaptation and strict geometric spacing. Structure 2021 29 694 0 7AWY 34196619 Crystal structure of the computationally designed Scone-R protein 2020-11-09 2021-01-13 Mylemans, B.,Killian, T.,Vandebroek, L.,Van Meervelt, L.,Tame, J.R.H.,Parac-Vogt, T.N.,Voet, A.R.D. Crystal structures of Scone: pseudosymmetric folding of a symmetric designer protein. Acta Crystallogr D Struct Biol 2021 77 933 942 7AWZ 34196619 Crystal structure of the computationally designed Scone-E protein 2020-11-09 2021-01-13 Mylemans, B.,Killian, T.,Vandebroek, L.,Van Meervelt, L.,Tame, J.R.H.,Parac-Vogt, T.N.,Voet, A.R.D. Crystal structures of Scone: pseudosymmetric folding of a symmetric designer protein. Acta Crystallogr D Struct Biol 2021 77 933 942 7AX2 34196619 Crystal structure of the computationally designed Scone-E protein co-crystallized with STA, form b 2020-11-09 2021-01-13 Mylemans, B.,Killian, T.,Vandebroek, L.,Van Meervelt, L.,Tame, J.R.H.,Parac-Vogt, T.N.,Voet, A.R.D. Crystal structures of Scone: pseudosymmetric folding of a symmetric designer protein. Acta Crystallogr D Struct Biol 2021 77 933 942 6ZYS 34164056 Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b 2020-08-02 2021-01-20 Rossi, M.A.,Martinez, V.,Hinchliffe, P.,Mojica, M.F.,Castillo, V.,Moreno, D.M.,Smith, R.,Spellberg, B.,Drusano, G.L.,Banchio, C.,Bonomo, R.A.,Spencer, J.,Vila, A.J.,Mahler, G. 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci 2021 12 2898 2908 7A1F 34387694 Crystal structure of human 5' exonuclease Appollo in complex with 5'dAMP 2020-08-12 2021-01-20 Baddock, H.T.,Newman, J.A.,Yosaatmadja, Y.,Bielinski, M.,Schofield, C.J.,Gileadi, O.,McHugh, P.J. A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family. Nucleic Acids Res. 2021 49 9294 9309 7AH2 33450248 Crystal structure of Zebrafish MDM2 RING domain homodimer 2020-09-24 2021-01-20 Magnussen, H.M.,Huang, D.T. Identification of a Catalytic Active but Non-Aggregating MDM2 RING Domain Variant. J.Mol.Biol. 2021 433 166807 166807 7CLG 33533920 Crystal structure of the ATP-dependent restriction endonuclease SauUSI 2020-07-21 2021-01-20 Tumuluri, V.S.,Rajgor, V.,Xu, S.Y.,Chouhan, O.P.,Saikrishnan, K. Mechanism of DNA cleavage by the endonuclease SauUSI: a major barrier to horizontal gene transfer and antibiotic resistance in Staphylococcus aureus. Nucleic Acids Res. 2021 49 2161 2178 6TW3 33662256 HumRadA2 in complex with Naphthyl-HPA fragment-peptide chimera 2020-01-12 2021-01-27 Scott, D.E.,Francis-Newton, N.J.,Marsh, M.E.,Coyne, A.G.,Fischer, G.,Moschetti, T.,Bayly, A.R.,Sharpe, T.D.,Haas, K.T.,Barber, L.,Valenzano, C.R.,Srinivasan, R.,Huggins, D.J.,Lee, M.,Emery, A.,Hardwick, B.,Ehebauer, M.,Dagostin, C.,Esposito, A.,Pellegrini, L.,Perrior, T.,McKenzie, G.,Blundell, T.L.,Hyvonen, M.,Skidmore, J.,Venkitaraman, A.R.,Abell, C. A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol 2021 28 835 0 6TY7 Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-1 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 6Z3O The E74Q mutant of Small Alarmone Hydrolase SAH from Pseudomonas aeruginosa PAO1 2020-05-21 2021-01-27 Jin, Y.,Rizkallah, P.,Bell, H. Apo Structure of a Small Alarmone Hydrolase from Pseudomonas aeruginosa PAO1 To Be Published 0 0 0 0 6Z8V 33614235 X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3. 2020-06-02 2021-01-27 Smirnov, I.,Kolganova, N.,Troisi, R.,Sica, F.,Timofeev, E. Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids 2021 23 863 871 6Z8W 33614235 X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3G), which contains 1-beta-D-glucopyranosyl residue in the side chain of Thy3 at N3. 2020-06-02 2021-01-27 Smirnov, I.,Kolganova, N.,Troisi, R.,Sica, F.,Timofeev, E. Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids 2021 23 863 871 6Z8X 33614235 X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide in the side chain of Thy3 at N3. 2020-06-02 2021-01-27 Smirnov, I.,Kolganova, N.,Troisi, R.,Sica, F.,Timofeev, E. Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids 2021 23 863 871 6ZTU 33937777 Crystal structure of a cyclodipeptide synthase from Bacillus thermoamylovorans 2020-07-20 2021-01-27 Harding, C.J.,Sutherland, E.,Hanna, J.G.,Houston, D.R.,Czekster, C.M. Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme. Rsc Chem Biol 2021 2 230 240 6ZU3 33937777 Crystal structure of a cyclodipeptide synthase from Bacillus thermoamylovorans 2020-07-21 2021-01-27 Harding, C.J.,Sutherland, E.,Hanna, J.G.,Houston, D.R.,Czekster, C.M. Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme. Rsc Chem Biol 2021 2 230 240 6SSR 33741927 Crystal structure of Human Microsomal Glutathione S-Transferase 2 at 3.8 Angstroms resolution 2019-09-09 2021-02-03 Thulasingam, M.,Orellana, L.,Nji, E.,Ahmad, S.,Rinaldo-Matthis, A.,Haeggstrom, J.Z. Crystal structures of human MGST2 reveal synchronized conformational changes regulating catalysis. Nat Commun 2021 12 1728 1728 6SX5 33503406 Full length Mutant Open-form Sodium Channel NavMs 2019-09-25 2021-02-03 Sula, A.,Hollingworth, D.,Ng, L.C.T.,Larmore, M.,DeCaen, P.G.,Wallace, B.A. A tamoxifen receptor within a voltage-gated sodium channel. Mol.Cell 2021 81 1160 0 6XV5 Crystal structure of penicillin-binding protein 2 from Yersinia pestis in complex with ertapenem 2020-01-21 2021-02-03 Pankov, G. The structure of penicillin-binding protein 2 from Yersinia pestis To Be Published 0 0 0 0 6YN7 33237595 Crystal Structure of AHE enzyme from Alicyclobacillus herbarius 2020-04-11 2021-02-03 Delgado, L.,Heckmann, C.M.,Di Pisa, F.,Gourlay, L.,Paradisi, F. Release of Soybean Isoflavones by Using a beta-Glucosidase from Alicyclobacillus herbarius. Chembiochem 2021 22 1223 1231 7A8X 33647072 Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikC with the HMA domain of Pikh-1 from rice (Oryza sativa) 2020-08-31 2021-02-03 De la Concepcion, J.C.,Maidment, J.H.R.,Longya, A.,Xiao, G.,Franceschetti, M.,Banfield, M.J. The allelic rice immune receptor Pikh confers extended resistance to strains of the blast fungus through a single polymorphism in the effector binding interface. Plos Pathog. 2021 17 0 0 6SMS Vegetative Insecticidal Protein 1 (Vip1Ac1) from Bacillus thuringiensis 2019-08-22 2021-02-10 Rizkallah, P.J.,Al Maslookhi, H.S. Bacillus thuringiensis insecticidal protein 1Ac, VIP1Ac Not Published 0 0 0 0 6YQB 33497208 Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol cyclosulfate inhibitor 2020-04-16 2021-02-10 Chen, Y.,Armstrong, Z.,Artola, M.,Florea, B.I.,Kuo, C.L.,de Boer, C.,Rasmussen, M.S.,Abou Hachem, M.,van der Marel, G.A.,Codee, J.D.C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc. 2021 143 2423 2432 6YQC 33497208 Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor 2020-04-16 2021-02-10 Chen, Y.,Armstrong, Z.,Artola, M.,Florea, B.I.,Kuo, C.L.,de Boer, C.,Rasmussen, M.S.,Abou Hachem, M.,van der Marel, G.A.,Codee, J.D.C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc. 2021 143 2423 2432 6YCH 34467290 Crystal structure of GcoA T296A bound to guaiacol 2020-03-18 2021-02-17 Ellis, E.S.,Hinchen, D.J.,Bleem, A.,Bu, L.,Mallinson, S.J.B.,Allen, M.D.,Streit, B.R.,Machovina, M.M.,Doolin, Q.V.,Michener, W.E.,Johnson, C.W.,Knott, B.C.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au 2021 1 252 261 6YCJ 34467290 Crystal structure of GcoA T296S bound to guaiacol 2020-03-18 2021-02-17 Ellis, E.S.,Hinchen, D.J.,Bleem, A.,Bu, L.,Mallinson, S.J.B.,Allen, M.D.,Streit, B.R.,Machovina, M.M.,Doolin, Q.V.,Michener, W.E.,Johnson, C.W.,Knott, B.C.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au 2021 1 252 261 6YCM 34467290 Crystal structure of GcoA T296S bound to p-vanillin 2020-03-18 2021-02-17 Ellis, E.S.,Hinchen, D.J.,Bleem, A.,Bu, L.,Mallinson, S.J.B.,Allen, M.D.,Streit, B.R.,Machovina, M.M.,Doolin, Q.V.,Michener, W.E.,Johnson, C.W.,Knott, B.C.,Beckham, G.T.,McGeehan, J.E.,DuBois, J.L. Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au 2021 1 252 261 6ZIX 33638994 Structure of RcsB from Salmonella enterica serovar Typhimurium bound to promoter P1flhDC in the presence of phosphomimetic BeF3- 2020-06-26 2021-02-17 Huesa, J.,Giner-Lamia, J.,Pucciarelli, M.G.,Paredes-Martinez, F.,Portillo, F.G.,Marina, A.,Casino, P. Structure-based analyses of Salmonella RcsB variants unravel new features of the Rcs regulon. Nucleic Acids Res. 2021 49 2357 2374 6ZNJ 33623032 MaeB full-length enzyme apoprotein form 2020-07-06 2021-02-17 Harding, C.J.,Cadby, I.T.,Moynihan, P.J.,Lovering, A.L. A rotary mechanism for allostery in bacterial hybrid malic enzymes. Nat Commun 2021 12 1228 1228 6ZNU 33623032 MaeB PTA domain E544R mutant 2020-07-06 2021-02-17 Harding, C.J.,Cadby, I.T.,Moynihan, P.J.,Lovering, A.L. A rotary mechanism for allostery in bacterial hybrid malic enzymes. Nat Commun 2021 12 1228 1228 7A9Z 33559606 Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands 2020-09-02 2021-02-17 Tomlinson, C.W.E.,Cornish, K.A.S.,Whiting, A.,Pohl, E. Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands. Acta Crystallogr D Struct Biol 2021 77 164 175 7NG0 34270916 Crystal structure of N- and C-terminally truncated Geobacillus thermoleovorans nucleoid occlusion protein Noc 2021-02-08 2021-02-17 Jalal, A.S.B.,Tran, N.T.,Wu, L.J.,Ramakrishnan, K.,Rejzek, M.,Gobbato, G.,Stevenson, C.E.M.,Lawson, D.M.,Errington, J.,Le, T.B.K. CTP regulates membrane-binding activity of the nucleoid occlusion protein Noc. Mol.Cell 2021 81 3623 0 6X6B 33538578 Structure of the sulfate-bound form of ArrX from Chrysiogenes arsenatis 2020-05-27 2021-02-24 Poddar, N.,Badilla, C.,Maghool, S.,Osborne, T.H.,Santini, J.M.,Maher, M.J. Structural and Functional Investigation of the Periplasmic Arsenate-Binding Protein ArrX from Chrysiogenes arsenatis . Biochemistry 2021 60 465 476 6YQA 33497208 Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol aziridine inhibitor 2020-04-16 2021-02-24 Chen, Y.,Armstrong, Z.,Artola, M.,Florea, B.I.,Kuo, C.L.,de Boer, C.,Rasmussen, M.S.,Abou Hachem, M.,van der Marel, G.A.,Codee, J.D.C.,Aerts, J.M.F.G.,Davies, G.J.,Overkleeft, H.S. Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc. 2021 143 2423 2432 7A63 33618159 Crystal structure of L1 with hydrolyzed faropenem (imine, ring-closed form) 2020-08-24 2021-02-24 Lucic, A.,Hinchliffe, P.,Malla, T.R.,Tooke, C.L.,Brem, J.,Calvopina, K.,Lohans, C.T.,Rabe, P.,McDonough, M.A.,Armistead, T.,Orville, A.M.,Spencer, J.,Schofield, C.J. Faropenem reacts with serine and metallo-beta-lactamases to give multiple products. 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J.Med.Chem. 2021 64 6814 6826 7BHS 33900758 Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site 2021-01-11 2021-04-21 De Fusco, C.,Schimpl, M.,Borjesson, U.,Cheung, T.,Collie, I.,Evans, L.,Narasimhan, P.,Stubbs, C.,Vazquez-Chantada, M.,Wagner, D.J.,Grondine, M.,Sanders, M.G.,Tentarelli, S.,Underwood, E.,Argyrou, A.,Smith, J.M.,Lynch, J.T.,Chiarparin, E.,Robb, G.,Bagal, S.K.,Scott, J.S. Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem. 2021 64 6814 6826 7BIM 34745518 A de novo designed nonameric coiled coil, CC-Type2-(GgLaId)4 2021-01-12 2021-04-21 Dawson, W.M.,Martin, F.J.O.,Rhys, G.G.,Shelley, K.L.,Brady, R.L.,Woolfson, D.N. Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci 2021 12 6923 6928 7O21 35314810 Structure of Bdellovibrio bacteriovorus Bd1075 2021-03-30 2021-04-21 Banks, E.J.,Valdivia-Delgado, M.,Biboy, J.,Wilson, A.,Cadby, I.T.,Vollmer, W.,Lambert, C.,Lovering, A.L.,Sockett, R.E. Asymmetric peptidoglycan editing generates cell curvature in Bdellovibrio predatory bacteria. Nat Commun 2022 13 1509 1509 6ZBM 33878235 Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor 2020-06-08 2021-04-28 Schroder, S.P.,Offen, W.A.,Males, A.,Jin, Y.,de Boer, C.,Enotarpi, J.,Marino, L.,van der Marel, G.A.,Florea, B.I.,Codee, J.D.C.,Overkleeft, H.S.,Davies, G.J. Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry 2021 27 9519 9523 6ZBW 33878235 Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor 2020-06-09 2021-04-28 Schroder, S.P.,Offen, W.A.,Males, A.,Jin, Y.,de Boer, C.,Enotarpi, J.,Marino, L.,van der Marel, G.A.,Florea, B.I.,Codee, J.D.C.,Overkleeft, H.S.,Davies, G.J. Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry 2021 27 9519 9523 6ZBX 33878235 Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor 2020-06-09 2021-04-28 Schroder, S.P.,Offen, W.A.,Males, A.,Jin, Y.,de Boer, C.,Enotarpi, J.,Marino, L.,van der Marel, G.A.,Florea, B.I.,Codee, J.D.C.,Overkleeft, H.S.,Davies, G.J. Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry 2021 27 9519 9523 7B01 33863735 ADAMTS13-CUB12 2020-11-18 2021-04-28 Kim, H.J.,Xu, Y.,Petri, A.,Vanhoorelbeke, K.,Crawley, J.T.B.,Emsley, J. Crystal structure of ADAMTS13 CUB domains reveals their role in global latency. Sci Adv 2021 7 0 0 7BAT 34745518 A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 2020-12-16 2021-04-28 Dawson, W.M.,Martin, F.J.O.,Rhys, G.G.,Shelley, K.L.,Brady, R.L.,Woolfson, D.N. Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci 2021 12 6923 6928 7BAW 34745518 A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 2020-12-16 2021-04-28 Dawson, W.M.,Martin, F.J.O.,Rhys, G.G.,Shelley, K.L.,Brady, R.L.,Woolfson, D.N. Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci 2021 12 6923 6928 7NL5 33878235 Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor 2021-02-22 2021-04-28 Schroder, S.P.,Offen, W.A.,Males, A.,Jin, Y.,de Boer, C.,Enotarpi, J.,Marino, L.,van der Marel, G.A.,Florea, B.I.,Codee, J.D.C.,Overkleeft, H.S.,Davies, G.J. Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry 2021 27 9519 9523 6YRL 35240058 Structure of the Chlamydomonas reinhardtii SAS-6 coiled-coil domain, C2 crystal form 2020-04-20 2021-05-12 Kantsadi, A.L.,Hatzopoulos, G.N.,Gonczy, P.,Vakonakis, I. Structures of SAS-6 coiled coil hold implications for the polarity of the centriolar cartwheel. Structure 2022 0 0 0 6YRN 35240058 Structure of the Chlamydomonas reinhardtii SAS-6 coiled-coil domain, P2 crystal form 2020-04-20 2021-05-12 Kantsadi, A.L.,Hatzopoulos, G.N.,Gonczy, P.,Vakonakis, I. Structures of SAS-6 coiled coil hold implications for the polarity of the centriolar cartwheel. Structure 2022 0 0 0 6YV5 Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus 2020-04-27 2021-05-12 Knyphausen, P.,Rangel Pereira, M.R.,Brear, P.,Jermutus, L.,Hollfelder, F. Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus To Be Published 0 0 0 0 6YV6 Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus 2020-04-27 2021-05-12 Knyphausen, P.,Rangel Pereira, M.R.,Brear, P.,Jermutus, L.,Hollfelder, F. Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus to be published 0 0 0 0 6YXZ Structure and activity of the GH20 beta-N-beta-N-acetylhexosaminidase from Bifidobacterium bifidum 2020-05-04 2021-05-12 He, Y.,Jin, Y. Structure and activity of the GH20 beta-N-beta-N-acetylhexosaminidase from Bifidobacterium bifidum To Be Published 0 0 0 0 6YYF Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C 2020-05-05 2021-05-12 Brear, P.,Fischer, G.,May, M.,Pantelejevs, T.,Mathieu, R.,Rossmann, M.,Wagstaff, J.,Blaszczyk, B.,Hyvonen, M. Optimising crystallographic systems for structure-guided drug discovery To Be Published 0 0 0 0 6YYK Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C 2020-05-05 2021-05-12 Brear, P.,Fischer, G.,May, M.,Pantelejevs, T.,Mathieu, R.,Rossmann, M.,Wagstaff, J.,Blaszczyk, B.,Hyvonen, M. Optimising crystallographic systems for structure-guided drug discovery To Be Published 0 0 0 0 7O0J 33925706 High resolution structure of recombinant chichen liver Bile Acid Binding Protein (cL-BABP) 2021-03-26 2021-05-12 Tassone, G.,Orlandini, M.,Olivucci, M.,Pozzi, C. Validation of Recombinant Chicken Liver Bile Acid Binding Protein as a Tool for Cholic Acid Hosting. Biomolecules 2021 11 0 0 7O0K 33925706 Crystal structure of recombinant chichen liver Bile Acid Binding Protein (cL-BABP) in complex with cholic acid 2021-03-26 2021-05-12 Tassone, G.,Orlandini, M.,Olivucci, M.,Pozzi, C. Validation of Recombinant Chicken Liver Bile Acid Binding Protein as a Tool for Cholic Acid Hosting. Biomolecules 2021 11 0 0 6L3Y Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Clado-C 2019-10-15 2021-05-19 Babbar, P.,Sato, M.,Manickam, Y.,Mishra, S.,Harlos, K.,Gupta, S.,Parvez, S.,Kikuchi, H.,Sharma, A. Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Cladosporin inhibitor, Cla-B Chembiochem 2021 0 0 0 6L4Q Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Clado-B 2019-10-19 2021-05-19 Babbar, P.,Sato, M.,Manickam, Y.,Mishra, S.,Harlos, K.,Gupta, S.,Parvez, S.,Kikuchi, H.,Sharma, A. Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Cladosporin inhibitor, Cla-B Chembiochem 2021 0 0 0 6Z14 Structure of Bifidobacterium bifidum GH20 beta-N-beta-N-acetylhexosaminidase E553Q variant in complex with 4MU-6SGlcNAc-derived oxazoline 2020-05-12 2021-05-19 He, Y.,Jin, Y. Structure and activity of the GH20 beta-N-beta-N-acetylhexosaminidase from Bifidobacterium bifidum To Be Published 0 0 0 0 7A1T 34745518 A collapsed hexameric state of a de novo coiled-coil assembly: CC-Type2-(GgLaId)4-W19BrPhe. 2020-08-14 2021-05-19 Dawson, W.M.,Martin, F.J.O.,Rhys, G.G.,Shelley, K.L.,Brady, R.L.,Woolfson, D.N. Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci 2021 12 6923 6928 7NSY 34066955 Drosophila PGRP-LB C160S mutant 2021-03-08 2021-05-19 Orlans, J.,Vincent-Monegat, C.,Rahioui, I.,Sivignon, C.,Butryn, A.,Soulere, L.,Zaidman-Remy, A.,Orville, A.M.,Heddi, A.,Aller, P.,Da Silva, P. PGRP-LB: An Inside View into the Mechanism of the Amidase Reaction. Int J Mol Sci 2021 22 0 0 7NSY 34066955 Drosophila PGRP-LB C160S mutant 2021-03-08 2021-05-19 Orlans, J.,Vincent-Monegat, C.,Rahioui, I.,Sivignon, C.,Butryn, A.,Soulere, L.,Zaidman-Remy, A.,Orville, A.M.,Heddi, A.,Aller, P.,Da Silva, P. PGRP-LB: An Inside View into the Mechanism of the Amidase Reaction. Int J Mol Sci 2021 22 0 0 7NSZ 34066955 Drosophila PGRP-LB Y78F mutant 2021-03-08 2021-05-19 Orlans, J.,Vincent-Monegat, C.,Rahioui, I.,Sivignon, C.,Butryn, A.,Soulere, L.,Zaidman-Remy, A.,Orville, A.M.,Heddi, A.,Aller, P.,Da Silva, P. PGRP-LB: An Inside View into the Mechanism of the Amidase Reaction. Int J Mol Sci 2021 22 0 0 7NSZ 34066955 Drosophila PGRP-LB Y78F mutant 2021-03-08 2021-05-19 Orlans, J.,Vincent-Monegat, C.,Rahioui, I.,Sivignon, C.,Butryn, A.,Soulere, L.,Zaidman-Remy, A.,Orville, A.M.,Heddi, A.,Aller, P.,Da Silva, P. PGRP-LB: An Inside View into the Mechanism of the Amidase Reaction. Int J Mol Sci 2021 22 0 0 6Z2A 34524082 Structure of Clr4 mutant - F256A/F310A/F427A bound to SAH 2020-05-15 2021-05-26 Stirpe, A.,Guidotti, N.,Northall, S.J.,Kilic, S.,Hainard, A.,Vadas, O.,Fierz, B.,Schalch, T. SUV39 SET domains mediate crosstalk of heterochromatic histone marks. Elife 2021 10 0 0 7A5Y 33988981 Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with Rp-dGTP-alphaS (T8T) and Mg 2020-08-24 2021-05-26 Morris, E.R.,Kunzelmann, S.,Caswell, S.J.,Purkiss, A.G.,Kelly, G.,Taylor, I.A. Probing the Catalytic Mechanism and Inhibition of SAMHD1 Using the Differential Properties of R p - and S p -dNTP alpha S Diastereomers. Biochemistry 2021 60 1682 1698 7AJ2 33975430 Structure of DYRK1A in complex with compound 3 2020-09-28 2021-05-26 Weber, C.,Sipos, M.,Paczal, A.,Balint, B.,Kun, V.,Foloppe, N.,Dokurno, P.,Massey, A.J.,Walmsley, D.L.,Hubbard, R.E.,Murray, J.,Benwell, K.,Edmonds, T.,Demarles, D.,Bruno, A.,Burbridge, M.,Cruzalegui, F.,Kotschy, A. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021 64 6745 6764 7AJ4 33975430 Structure of DYRK1A in complex with compound 5 2020-09-28 2021-05-26 Weber, C.,Sipos, M.,Paczal, A.,Balint, B.,Kun, V.,Foloppe, N.,Dokurno, P.,Massey, A.J.,Walmsley, D.L.,Hubbard, R.E.,Murray, J.,Benwell, K.,Edmonds, T.,Demarles, D.,Bruno, A.,Burbridge, M.,Cruzalegui, F.,Kotschy, A. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021 64 6745 6764 7AJ5 33975430 Structure of DYRK1A in complex with compound 10 2020-09-28 2021-05-26 Weber, C.,Sipos, M.,Paczal, A.,Balint, B.,Kun, V.,Foloppe, N.,Dokurno, P.,Massey, A.J.,Walmsley, D.L.,Hubbard, R.E.,Murray, J.,Benwell, K.,Edmonds, T.,Demarles, D.,Bruno, A.,Burbridge, M.,Cruzalegui, F.,Kotschy, A. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021 64 6745 6764 7AJ8 33975430 Structure of DYRK1A in complex with compound 25 2020-09-28 2021-05-26 Weber, C.,Sipos, M.,Paczal, A.,Balint, B.,Kun, V.,Foloppe, N.,Dokurno, P.,Massey, A.J.,Walmsley, D.L.,Hubbard, R.E.,Murray, J.,Benwell, K.,Edmonds, T.,Demarles, D.,Bruno, A.,Burbridge, M.,Cruzalegui, F.,Kotschy, A. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021 64 6745 6764 7AJA 33975430 Structure of DYRK1A in complex with compound 28 2020-09-28 2021-05-26 Weber, C.,Sipos, M.,Paczal, A.,Balint, B.,Kun, V.,Foloppe, N.,Dokurno, P.,Massey, A.J.,Walmsley, D.L.,Hubbard, R.E.,Murray, J.,Benwell, K.,Edmonds, T.,Demarles, D.,Bruno, A.,Burbridge, M.,Cruzalegui, F.,Kotschy, A. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021 64 6745 6764 6Z2U 34647400 M2 mutant (R111K:Y134F:T54V:R132Q:P39Y:R59Y) of human cellular retinoic acid binding protein II 2020-05-18 2021-06-02 Tassone, G.,Paolino, M.,Pozzi, C.,Reale, A.,Salvini, L.,Giorgi, G.,Orlandini, M.,Galvagni, F.,Mangani, S.,Yang, X.,Carlotti, B.,Ortica, F.,Latterini, L.,Olivucci, M.,Cappelli, A. Xanthopsin-Like Systems via Site-Specific Click-Functionalization of a Retinoic Acid Binding Protein. Chembiochem 2022 23 0 0 7BAJ 34031399 Crystal structure of ligand-free SARS-CoV-2 main protease 2020-12-15 2021-06-02 Amporndanai, K.,Meng, X.,Shang, W.,Jin, Z.,Rogers, M.,Zhao, Y.,Rao, Z.,Liu, Z.J.,Yang, H.,Zhang, L.,O'Neill, P.M.,Samar Hasnain, S. Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives. Nat Commun 2021 12 3061 3061 7BAK 34031399 Crystal structure of SARS-CoV-2 main protease treated with ebselen 2020-12-15 2021-06-02 Amporndanai, K.,Meng, X.,Shang, W.,Jin, Z.,Rogers, M.,Zhao, Y.,Rao, Z.,Liu, Z.J.,Yang, H.,Zhang, L.,O'Neill, P.M.,Samar Hasnain, S. Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives. Nat Commun 2021 12 3061 3061 7BAL 34031399 Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2 2020-12-15 2021-06-02 Amporndanai, K.,Meng, X.,Shang, W.,Jin, Z.,Rogers, M.,Zhao, Y.,Rao, Z.,Liu, Z.J.,Yang, H.,Zhang, L.,O'Neill, P.M.,Samar Hasnain, S. Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives. Nat Commun 2021 12 3061 3061 7NEC 34008974 ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 2021-02-03 2021-06-02 Meijer, F.A.,Saris, A.O.W.M.,Doveston, R.G.,Oerlemans, G.J.M.,de Vries, R.M.J.M.,Somsen, B.A.,Unger, A.,Klebl, B.,Ottmann, C.,Cossar, P.J.,Brunsveld, L. Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem. 2021 64 9238 9258 6Y1V 34023403 Mycobacterium tuberculosis FtsZ-GTP-gamma-S in complex with 4-hydroxycoumarin 2020-02-13 2021-06-09 Alnami, A.,Norton, R.S.,Pena, H.P.,Haider, S.,Kozielski, F. Conformational Flexibility of A Highly Conserved Helix Controls Cryptic Pocket Formation in FtsZ. J.Mol.Biol. 2021 433 167061 167061 6Z3N Apo Structure of a Hydrolase from Pseudomonas aeruginosa PAO1 2020-05-21 2021-06-09 Jin, Y.,Rizkallah, P.,Bell, H. Apo Structure of a Small Alarmone Hydrolase from Pseudomonas aeruginosa PAO1 To Be Published 0 0 0 0 6ZAM 34417180 Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. 2020-06-05 2021-06-09 Rabe, P.,Kamps, J.J.A.G.,Sutherlin, K.D.,Linyard, J.D.S.,Aller, P.,Pham, C.C.,Makita, H.,Clifton, I.,McDonough, M.A.,Leissing, T.M.,Shutin, D.,Lang, P.A.,Butryn, A.,Brem, J.,Gul, S.,Fuller, F.D.,Kim, I.S.,Cheah, M.H.,Fransson, T.,Bhowmick, A.,Young, I.D.,O'Riordan, L.,Brewster, A.S.,Pettinati, I.,Doyle, M.,Joti, Y.,Owada, S.,Tono, K.,Batyuk, A.,Hunter, M.S.,Alonso-Mori, R.,Bergmann, U.,Owen, R.L.,Sauter, N.K.,Claridge, T.D.W.,Robinson, C.V.,Yachandra, V.K.,Yano, J.,Kern, J.F.,Orville, A.M.,Schofield, C.J. X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv 2021 7 0 0 6ZW8 34417180 Isopenicillin N synthase in complex with Cd and ACV. 2020-07-27 2021-06-09 Rabe, P.,Kamps, J.J.A.G.,Sutherlin, K.D.,Linyard, J.D.S.,Aller, P.,Pham, C.C.,Makita, H.,Clifton, I.,McDonough, M.A.,Leissing, T.M.,Shutin, D.,Lang, P.A.,Butryn, A.,Brem, J.,Gul, S.,Fuller, F.D.,Kim, I.S.,Cheah, M.H.,Fransson, T.,Bhowmick, A.,Young, I.D.,O'Riordan, L.,Brewster, A.S.,Pettinati, I.,Doyle, M.,Joti, Y.,Owada, S.,Tono, K.,Batyuk, A.,Hunter, M.S.,Alonso-Mori, R.,Bergmann, U.,Owen, R.L.,Sauter, N.K.,Claridge, T.D.W.,Robinson, C.V.,Yachandra, V.K.,Yano, J.,Kern, J.F.,Orville, A.M.,Schofield, C.J. X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv 2021 7 0 0 7AVK 34074781 Streptococcal High Identity Repeats in Tandem (SHIRT) domain 10 from cell surface protein SGO_0707 2020-11-05 2021-06-09 Whelan, F.,Lafita, A.,Gilburt, J.,Degut, C.,Griffiths, S.C.,Jenkins, H.T.,St John, A.N.,Paci, E.,Moir, J.W.B.,Plevin, M.J.,Baumann, C.G.,Bateman, A.,Potts, J.R. Periscope Proteins are variable-length regulators of bacterial cell surface interactions. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7BJF 34076416 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069 2021-01-14 2021-06-09 Wolter, M.,Valenti, D.,Cossar, P.J.,Hristeva, S.,Levy, L.M.,Genski, T.,Hoffmann, T.,Brunsveld, L.,Tzalis, D.,Ottmann, C. An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem. 2021 64 8423 8436 7O34 34076416 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-043 2021-04-01 2021-06-09 Wolter, M.,Valenti, D.,Cossar, P.J.,Hristeva, S.,Levy, L.M.,Genski, T.,Hoffmann, T.,Brunsveld, L.,Tzalis, D.,Ottmann, C. An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem. 2021 64 8423 8436 7O3A 34076416 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-046 2021-04-01 2021-06-09 Wolter, M.,Valenti, D.,Cossar, P.J.,Hristeva, S.,Levy, L.M.,Genski, T.,Hoffmann, T.,Brunsveld, L.,Tzalis, D.,Ottmann, C. An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. 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Acta Crystallogr D Struct Biol 2021 77 933 942 7NLP Crystal structure of Mycobacterium tuberculosis ArgB in complex with L-canavanine 2021-02-22 2021-06-30 Gupta, P.,Thomas, S.E.,Zaidan, S.A.,Pasillas, M.A.,Cory-Wright, J.,Sebastian-Perez, V.,Burgess, A.,Cattermole, E.,Meghir, C.,Abell, C.,Coyne, A.G.,Jacobs, W.R.,Blundell, T.L.,Tiwari, S.,Mendes, V. A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J 2021 19 3491 3506 7NLR Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-phenyl-1H-imidazole 2021-02-22 2021-06-30 Gupta, P.,Thomas, S.E.,Zaidan, S.A.,Pasillas, M.A.,Cory-Wright, J.,Sebastian-Perez, V.,Burgess, A.,Cattermole, E.,Meghir, C.,Abell, C.,Coyne, A.G.,Jacobs, W.R.,Blundell, T.L.,Tiwari, S.,Mendes, V. A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J 2021 19 3491 3506 7NLS Crystal structure of Mycobacterium tuberculosis ArgB in complex with methyl 4-hydroxy-3-iodobenzoate 2021-02-22 2021-06-30 Gupta, P.,Thomas, S.E.,Zaidan, S.A.,Pasillas, M.A.,Cory-Wright, J.,Sebastian-Perez, V.,Burgess, A.,Cattermole, E.,Meghir, C.,Abell, C.,Coyne, A.G.,Jacobs, W.R.,Blundell, T.L.,Tiwari, S.,Mendes, V. 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A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J 2021 19 3491 3506 7NOR Crystal structure of Mycobacterium tuberculosis ArgF in complex with 2-fluoro-4-hydroxybenzonitrile. 2021-02-25 2021-06-30 Gupta, P.,Thomas, S.E.,Zaidan, S.A.,Pasillas, M.A.,Cory-Wright, J.,Sebastian-Perez, V.,Burgess, A.,Cattermole, E.,Meghir, C.,Abell, C.,Coyne, A.G.,Jacobs, W.R.,Blundell, T.L.,Tiwari, S.,Mendes, V. A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J 2021 19 3491 3506 7NOS Crystal structure of Mycobacterium tuberculosis ArgF in complex with 4-bromo-6-(trifluoromethyl)-1H-benzo[d]imidazole. 2021-02-25 2021-06-30 Gupta, P.,Thomas, S.E.,Zaidan, S.A.,Pasillas, M.A.,Cory-Wright, J.,Sebastian-Perez, V.,Burgess, A.,Cattermole, E.,Meghir, C.,Abell, C.,Coyne, A.G.,Jacobs, W.R.,Blundell, T.L.,Tiwari, S.,Mendes, V. A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J 2021 19 3491 3506 6ZJO 34749534 Crystal Structure of Staphylococcus aureus RsgA. 2020-06-29 2021-07-07 Bennison, D.J.,Nakamoto, J.A.,Craggs, T.D.,Milon, P.,Rafferty, J.B.,Corrigan, R.M. The Stringent Response Inhibits 70S Ribosome Formation in Staphylococcus aureus by Impeding GTPase-Ribosome Interactions. Mbio 2021 12 0 0 7A00 34163731 Crystal structure of Shank1 PDZ in complex with L6F mutant of the C-terminal hexapeptide from GKAP 2020-08-05 2021-07-07 Celis, S.,Hobor, F.,James, T.,Bartlett, G.J.,Ibarra, A.A.,Shoemark, D.K.,Hegedus, Z.,Hetherington, K.,Woolfson, D.N.,Sessions, R.B.,Edwards, T.A.,Andrews, D.M.,Nelson, A.,Wilson, A.J. Query-guided protein-protein interaction inhibitor discovery. Chem Sci 2021 12 4753 4762 7BJE 34184879 Crystal structure of CHK1-10pt-mutant complex with adenine 2021-01-14 2021-07-07 Williamson, D.S.,Smith, G.P.,Mikkelsen, G.K.,Jensen, T.,Acheson-Dossang, P.,Badolo, L.,Bedford, S.T.,Chell, V.,Chen, I.J.,Dokurno, P.,Hentzer, M.,Newland, S.,Ray, S.C.,Shaw, T.,Surgenor, A.E.,Terry, L.,Wang, Y.,Christensen, K.V. 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Structural insights into Cullin4-RING ubiquitin ligase remodelling by Vpr from simian immunodeficiency viruses. Plos Pathog. 2021 17 0 0 7ARA 34315103 Rhinovirus A2 2A protease in complex with zVAM.fmk 2020-10-23 2021-07-28 Deutschmann-Olek, K.M.,Yue, W.W.,Bezerra, G.A.,Skern, T. Defining substrate selection by rhinoviral 2A proteinase through its crystal structure with the inhibitor zVAM.fmk. Virology 2021 562 128 141 7NUF 35182467 Vaccinia virus protein 018 in complex with STAT1 2021-03-12 2021-07-28 Talbot-Cooper, C.,Pantelejevs, T.,Shannon, J.P.,Cherry, C.R.,Au, M.T.,Hyvonen, M.,Hickman, H.D.,Smith, G.L. Poxviruses and paramyxoviruses use a conserved mechanism of STAT1 antagonism to inhibit interferon signaling. Cell Host Microbe 2022 30 357 0 7ALK 34347930 Structure of Drosophila C2-DSL-EGF1 2020-10-06 2021-08-04 Martins, T.,Meng, Y.,Korona, B.,Suckling, R.,Johnson, S.,Handford, P.A.,Lea, S.M.,Bray, S.J. 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Chemistry 2021 27 14690 14701 7OK1 34569791 Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 2021-05-17 2021-10-13 Ryan, M.D.,Parkes, A.L.,Corbett, D.,Dickie, A.P.,Southey, M.,Andersen, O.A.,Stein, D.B.,Barbeau, O.R.,Sanzone, A.,Thommes, P.,Barker, J.,Cain, R.,Compper, C.,Dejob, M.,Dorali, A.,Etheridge, D.,Evans, S.,Faulkner, A.,Gadouleau, E.,Gorman, T.,Haase, D.,Holbrow-Wilshaw, M.,Krulle, T.,Li, X.,Lumley, C.,Mertins, B.,Napier, S.,Odedra, R.,Papadopoulos, K.,Roumpelakis, V.,Spear, K.,Trimby, E.,Williams, J.,Zahn, M.,Keefe, A.D.,Zhang, Y.,Soutter, H.T.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Deng, B.,Hunt, A.,Sigel, E.A.,Troast, D.M.,DeJonge, B.L.M. Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . 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Plos One 2021 16 0 0 7OLH 34678313 Bacillus subtilis Complex structure 1 of diadenylate cyclase CdaA cytoplasmic domain (CdaACD) and the phosphoglucomutase GlmM short variant (GlmMF369) 2021-05-20 2021-10-27 Pathania, M.,Tosi, T.,Millership, C.,Hoshiga, F.,Morgan, R.M.L.,Freemont, P.S.,Grundling, A. Structural basis for the inhibition of the Bacillus subtilis c-di-AMP cyclase CdaA by the phosphoglucomutase GlmM. J.Biol.Chem. 2021 297 101317 101317 7AIK 34941255 Ribonucleotide Reductase R2 protein from Aquifex aeolicus 2020-09-27 2021-11-03 Rehling, D.,Scaletti, E.R.,Rozman Grinberg, I.,Lundin, D.,Sahlin, M.,Hofer, A.,Sjoberg, B.M.,Stenmark, P. Structural and Biochemical Investigation of Class I Ribonucleotide Reductase from the Hyperthermophile Aquifex aeolicus. Biochemistry 2022 61 92 106 7ARN Crystal Structure of the Fab Fragment of a Glycosylated Lymphoma Antibody 2020-10-25 2021-11-03 Allen, J.D.,Pryce, R.,Watanabe, Y.,Crispin, M.,Bowden, T.A. Crystal Structure of the Fab Fragment of a Glycosylated Lymphoma Antibody To Be Published 0 0 0 0 7NDS 34716322 Crystal structure of TphC in a closed conformation 2021-02-02 2021-11-03 Gautom, T.,Dheeman, D.,Levy, C.,Butterfield, T.,Alvarez Gonzalez, G.,Le Roy, P.,Caiger, L.,Fisher, K.,Johannissen, L.,Dixon, N. Structural basis of terephthalate recognition by solute binding protein TphC. Nat Commun 2021 12 6244 6244 7AP5 Crystal structure of phycoerythrin from cyanobacterium Nostoc sp. WR13 contains multiple stacks of hexameric assemblies which resemble the rods of phycobilisome. 2020-10-15 2021-11-17 Patel, H.M.,Roszak, A.W.,Liu, H.,Gross, M.L.,Blankenship, R.E.,Madamwar, D.,Cogdell, R.J. The crystal stacks of hexameric assemblies of phycoerythrin from cyanobacterium Nostoc sp. WR13 resemble rods of phycobilisome To Be Published 0 0 0 0 7AP5 Crystal structure of phycoerythrin from cyanobacterium Nostoc sp. 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Structural and molecular basis for Cardiovirus 2A protein as a viral gene expression switch. Nat Commun 2021 12 7166 7166 7OZ2 34880240 Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket 2021-06-25 2021-12-08 Singh, A.K.,Martinez, S.E.,Gu, W.,Nguyen, H.,Schols, D.,Herdewijn, P.,De Jonghe, S.,Das, K. Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening. Nat Commun 2021 12 7127 7127 7P3G 34807608 EED in complex with compound 4 2021-07-07 2021-12-08 Bagal, S.K.,Gregson, C.,O' Donovan, D.H.,Pike, K.G.,Bloecher, A.,Barton, P.,Borodovsky, A.,Code, E.,Fillery, S.M.,Hsu, J.H.,Kawatkar, S.P.,Li, C.,Longmire, D.,Nai, Y.,Nash, S.C.,Pike, A.,Robinson, J.,Read, J.A.,Rawlins, P.B.,Shen, M.,Tang, J.,Wang, P.,Woods, H.,Williamson, B. Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem. 2021 64 17146 17183 7P9M 34657954 BrxU, GmrSD-family Type IV restriction enzyme 2021-07-27 2021-12-08 Picton, D.M.,Luyten, Y.A.,Morgan, R.D.,Nelson, A.,Smith, D.L.,Dryden, D.T.F.,Hinton, J.C.D.,Blower, T.R. The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses. Nucleic Acids Res. 2021 49 11257 11273 7PGK 34887403 HHIP-N, the N-terminal domain of the Hedgehog-Interacting Protein (HHIP), in complex with glycosaminoglycan mimic SOS 2021-08-14 2021-12-15 Griffiths, S.C.,Schwab, R.A.,El Omari, K.,Bishop, B.,Iverson, E.J.,Malinauskas, T.,Dubey, R.,Qian, M.,Covey, D.F.,Gilbert, R.J.C.,Rohatgi, R.,Siebold, C. Hedgehog-Interacting Protein is a multimodal antagonist of Hedgehog signalling. 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Acta Crystallogr D Struct Biol 2021 77 1564 1578 7NZC 35173330 First SH3 domain of POSH (Plenty of SH3 Domains protein) 2021-03-23 2021-12-22 Marino Perez, L.,Ielasi, F.S.,Bessa, L.M.,Maurin, D.,Kragelj, J.,Blackledge, M.,Salvi, N.,Bouvignies, G.,Palencia, A.,Jensen, M.R. Visualizing protein breathing motions associated with aromatic ring flipping. Nature 2022 602 695 700 7OEX 35173328 Crystal structure of RBBP9 in complex with phenylalanine 2021-05-04 2021-12-22 Tang, S.,Beattie, A.T.,Kafkova, L.,Petris, G.,Huguenin-Dezot, N.,Fiedler, M.,Freeman, M.,Chin, J.W. Mechanism-based traps enable protease and hydrolase substrate discovery. Nature 2022 602 701 707 7OUA 34922158 Crystal structure of dimeric chlorite dismutase variant R127K (CCld R127K) from Cyanothece sp. PCC7425 2021-06-11 2021-12-22 Serra, I.,Schmidt, D.,Pfanzagl, V.,Mlynek, G.,Hofbauer, S.,Djinovic-Carugo, K.,Furtmuller, P.G.,Garcia-Rubio, I.,Van Doorslaer, S.,Obinger, C. Impact of the dynamics of the catalytic arginine on nitrite and chlorite binding by dimeric chlorite dismutase. J.Inorg.Biochem. 2021 227 111689 111689 7OWI 34922158 Crystal structure of dimeric chlorite dismutase variant R127A (CCld R127A) from Cyanothece sp. PCC7425 2021-06-18 2021-12-22 Serra, I.,Schmidt, D.,Pfanzagl, V.,Mlynek, G.,Hofbauer, S.,Djinovic-Carugo, K.,Furtmuller, P.G.,Garcia-Rubio, I.,Van Doorslaer, S.,Obinger, C. Impact of the dynamics of the catalytic arginine on nitrite and chlorite binding by dimeric chlorite dismutase. J.Inorg.Biochem. 2021 227 111689 111689 7QIK SARS-CoV-2 Nucleocapsid phosphopeptide 193-200 bound to human 14-3-3 sigma 2021-12-15 2021-12-29 Sluchanko, N.N.,Tugaeva, K.V.,Smith, J.L.R.,Antson, A.A. SARS-CoV-2 Nucleocapsid phosphopeptide 193-200 bound to human 14-3-3 sigma To Be Published 0 0 0 0 7QIP SARS-CoV-2 Nucleocapsid phosphopeptide 201-210 bound to human 14-3-3 sigma 2021-12-15 2021-12-29 Sluchanko, N.N.,Tugaeva, K.V.,Smith, J.L.R.,Antson, A.A. SARS-CoV-2 Nucleocapsid phosphopeptide 193-200 bound to human 14-3-3 sigma To Be Published 0 0 0 0 7BBS Structure of Bg10: an alcohol-tolerant and glucose-stimulated B-glucosidase 2020-12-18 2022-01-12 Maldaner Pereira, P.A.,Gomes-Pepe, E.S.,Silva, S.T.N.,Matias, P.M.,Lemos, E.G.M. Structure of Bg10: an alcohol-tolerant and glucose-stimulated beta-glucosidase TO BE PUBLISHED 0 0 0 0 7BC0 35074914 Crystal structure of aldo-keto reductase from Agrobacterium tumefaciens in a binary complex with NADPH 2020-12-18 2022-01-12 Sharma, M.,Lingford, J.P.,Petricevic, M.,Snow, A.J.D.,Zhang, Y.,Jarva, M.A.,Mui, J.W.,Scott, N.E.,Saunders, E.C.,Mao, R.,Epa, R.,da Silva, B.M.,Pires, D.E.V.,Ascher, D.B.,McConville, M.J.,Davies, G.J.,Williams, S.J.,Goddard-Borger, E.D. Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7BC1 35074914 Crystal structure of aldo-keto reductase from Agrobacterium tumefaciens in a ternary complex with NADPH and glucose 2020-12-18 2022-01-12 Sharma, M.,Lingford, J.P.,Petricevic, M.,Snow, A.J.D.,Zhang, Y.,Jarva, M.A.,Mui, J.W.,Scott, N.E.,Saunders, E.C.,Mao, R.,Epa, R.,da Silva, B.M.,Pires, D.E.V.,Ascher, D.B.,McConville, M.J.,Davies, G.J.,Williams, S.J.,Goddard-Borger, E.D. 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Acta Crystallogr D Struct Biol 2022 78 212 227 7NBZ 35074914 Crystal structure of ligand free open conformation of sulfoquinovosyl binding protein (SQBP) from Agrobacterium tumefaciens 2021-01-28 2022-01-19 Sharma, M.,Lingford, J.P.,Petricevic, M.,Snow, A.J.D.,Zhang, Y.,Jarva, M.A.,Mui, J.W.,Scott, N.E.,Saunders, E.C.,Mao, R.,Epa, R.,da Silva, B.M.,Pires, D.E.V.,Ascher, D.B.,McConville, M.J.,Davies, G.J.,Williams, S.J.,Goddard-Borger, E.D. Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria. Proc.Natl.Acad.Sci.USA 2022 119 0 0 6ZKW 35108401 Crystal structure of InhA:01 TCR in complex with HLA-E bound to InhA (53-61) 2020-06-30 2022-01-26 Barber, C.,De Souza, V.A.,Paterson, R.L.,Martin-Urdiroz, M.,Mulakkal, N.C.,Srikannathasan, V.,Connolly, M.,Phillips, G.,Foong-Leong, T.,Pengelly, R.,Karuppiah, V.,Grant, T.,Dembek, M.,Verma, A.,Gibbs-Howe, D.,Blicher, T.H.,Knox, A.,Robinson, R.A.,Cole, D.K.,Leonard, S. Structure-guided stabilization of pathogen-derived peptide-HLA-E complexes using non-natural amino acids conserves native TCR recognition. Eur.J.Immunol. 2022 52 618 632 7JIZ ScDLH 2020-07-24 2022-01-26 Schnettler Fernandez, J.D.F.,Campbell, E.C.,Hollfelder, F. ScDLH To Be Published 0 0 0 0 7NDQ 35108401 Gag:02 TCR in complex with HLA-E. 2021-02-02 2022-01-26 Barber, C.,De Souza, V.A.,Paterson, R.L.,Martin-Urdiroz, M.,Mulakkal, N.C.,Srikannathasan, V.,Connolly, M.,Phillips, G.,Foong-Leong, T.,Pengelly, R.,Karuppiah, V.,Grant, T.,Dembek, M.,Verma, A.,Gibbs-Howe, D.,Blicher, T.H.,Knox, A.,Robinson, R.A.,Cole, D.K.,Leonard, S. Structure-guided stabilization of pathogen-derived peptide-HLA-E complexes using non-natural amino acids conserves native TCR recognition. Eur.J.Immunol. 2022 52 618 632 7NDT 35108401 UL40:01 TCR in complex with HLA-E with a non-natural amino acid 2021-02-02 2022-01-26 Barber, C.,De Souza, V.A.,Paterson, R.L.,Martin-Urdiroz, M.,Mulakkal, N.C.,Srikannathasan, V.,Connolly, M.,Phillips, G.,Foong-Leong, T.,Pengelly, R.,Karuppiah, V.,Grant, T.,Dembek, M.,Verma, A.,Gibbs-Howe, D.,Blicher, T.H.,Knox, A.,Robinson, R.A.,Cole, D.K.,Leonard, S. Structure-guided stabilization of pathogen-derived peptide-HLA-E complexes using non-natural amino acids conserves native TCR recognition. Eur.J.Immunol. 2022 52 618 632 7NDU 35108401 Gag:02 TCR in complex with HLA-E featuring a non-natural amino acid 2021-02-02 2022-01-26 Barber, C.,De Souza, V.A.,Paterson, R.L.,Martin-Urdiroz, M.,Mulakkal, N.C.,Srikannathasan, V.,Connolly, M.,Phillips, G.,Foong-Leong, T.,Pengelly, R.,Karuppiah, V.,Grant, T.,Dembek, M.,Verma, A.,Gibbs-Howe, D.,Blicher, T.H.,Knox, A.,Robinson, R.A.,Cole, D.K.,Leonard, S. Structure-guided stabilization of pathogen-derived peptide-HLA-E complexes using non-natural amino acids conserves native TCR recognition. Eur.J.Immunol. 2022 52 618 632 7QJK 35104933 Crystal structure of PDE6D in complex with Compound-2 2021-12-16 2022-01-26 Yelland, T.,Garcia, E.,Parry, C.,Kowalczyk, D.,Wojnowska, M.,Gohlke, A.,Zalar, M.,Cameron, K.,Goodwin, G.,Yu, Q.,Zhu, P.C.,ElMaghloob, Y.,Pugliese, A.,Archibald, L.,Jamieson, A.,Chen, Y.X.,McArthur, D.,Bower, J.,Ismail, S. Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling. J.Med.Chem. 2022 65 1898 1914 6Y0D 35062732 Crystal structure of Trypanosoma cruzi antigen TcSMP11.90 2020-02-07 2022-02-02 Di Pisa, F.,De Benedetti, S.,Fassi, E.M.A.,Bombaci, M.,Grifantini, R.,Musico, A.,Frigerio, R.,Pontillo, A.,Rigo, C.,Abelli, S.,Grande, R.,Zanchetta, N.,Mileto, D.,Mancon, A.,Rizzo, A.,Gori, A.,Cretich, M.,Colombo, G.,Bolognesi, M.,Gourlay, L.J. Elucidating the 3D Structure of a Surface Membrane Antigen from Trypanosoma cruzi as a Serodiagnostic Biomarker of Chagas Disease. Vaccines (Basel) 2022 10 0 0 7ANY Structure of the Laspartomycin C Friulimicin-like mutant in complex with Geranyl phosphate 2020-10-13 2022-02-02 Wood, T.M.,Zeronian, M.R.,Buijs, N.,Bertheussen, K.,Abedian, H.K.,Johnson, A.V.,Pearce, N.M.,Lutz, M.,Kemmink, J.,Seirsma, T.,Hamoen, L.W.,Janssen, B.J.C.,Martin, N.I. Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure-activity studies and high-resolution crystal structures Chem Sci 2022 13 2985 2991 7NQN 35065413 Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 2021-03-01 2022-02-02 Frederickson, M.,Selvam, I.R.,Evangelopoulos, D.,McLean, K.J.,Katariya, M.M.,Tunnicliffe, R.B.,Campbell, B.,Kavanagh, M.E.,Charoensutthivarakul, S.,Blankley, R.T.,Levy, C.W.,de Carvalho, L.P.S.,Leys, D.,Munro, A.W.,Coyne, A.G.,Abell, C. A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem. 2022 230 114105 114105 5SBF 37115000 PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NendoU 2021-07-23 2022-02-09 Godoy, A.S.,Nakamura, A.M.,Douangamath, A.,Song, Y.,Noske, G.D.,Gawriljuk, V.O.,Fernandes, R.S.,Pereira, H.D.M.,Oliveira, K.I.Z.,Fearon, D.,Dias, A.,Krojer, T.,Fairhead, M.,Powell, A.,Dunnet, L.,Brandao-Neto, J.,Skyner, R.,Chalk, R.,Bajusz, D.,Bege, M.,Borbas, A.,Keseru, G.M.,von Delft, F.,Oliva, G. Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res. 2023 51 5255 5270 7P6L Heme domain of CYP505A30, a fungal hydroxylase from Myceliophthora thermophila, bound to dodecanoic acid 2021-07-16 2022-02-09 Aschenbrenner, J.C.,Ebrecht, A.C.,Tolmie, C.,Smit, M.S.,Opperman, D.J. Structure of the fungal hydroxylase, CYP505A30, and rational transfer of mutation data from CYP102A1 to alter regioselectivity Catalysis Science And Technolo 2021 11 7359 7367 7PHU 35177602 PfRH5 bound to monoclonal antibody R5.015 and R5.016 Fab fragments 2021-08-18 2022-02-09 Ragotte, R.J.,Pulido, D.,Lias, A.M.,Quinkert, D.,Alanine, D.G.W.,Jamwal, A.,Davies, H.,Nacer, A.,Lowe, E.D.,Grime, G.W.,Illingworth, J.J.,Donat, R.F.,Garman, E.F.,Bowyer, P.W.,Higgins, M.K.,Draper, S.J. Heterotypic interactions drive antibody synergy against a malaria vaccine candidate. Nat Commun 2022 13 933 933 7PI3 35177602 PfCyRPA bound to Fab fragments from monoclonal antibodies Cy.003, Cy.004 and Cy.007 2021-08-19 2022-02-09 Ragotte, R.J.,Pulido, D.,Lias, A.M.,Quinkert, D.,Alanine, D.G.W.,Jamwal, A.,Davies, H.,Nacer, A.,Lowe, E.D.,Grime, G.W.,Illingworth, J.J.,Donat, R.F.,Garman, E.F.,Bowyer, P.W.,Higgins, M.K.,Draper, S.J. Heterotypic interactions drive antibody synergy against a malaria vaccine candidate. Nat Commun 2022 13 933 933 7QF9 35104933 Crystal structure of PDE6D bound to HRas peptide 2021-12-05 2022-02-09 Yelland, T.,Garcia, E.,Parry, C.,Kowalczyk, D.,Wojnowska, M.,Gohlke, A.,Zalar, M.,Cameron, K.,Goodwin, G.,Yu, Q.,Zhu, P.C.,ElMaghloob, Y.,Pugliese, A.,Archibald, L.,Jamieson, A.,Chen, Y.X.,McArthur, D.,Bower, J.,Ismail, S. Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling. J.Med.Chem. 2022 65 1898 1914 7QU1 35315691 Machupo virus GP1 glycoprotein in complex with Fab fragment of antibody MAC1 2022-01-17 2022-02-09 Ng, W.M.,Sahin, M.,Krumm, S.A.,Seow, J.,Zeltina, A.,Harlos, K.,Paesen, G.C.,Pinschewer, D.D.,Doores, K.J.,Bowden, T.A. Contrasting Modes of New World Arenavirus Neutralization by Immunization-Elicited Monoclonal Antibodies. Mbio 2022 13 0 0 7BNX 35102887 Archeal holliday junction resolvase from Thermus thermophilus phage 15-6 2021-01-22 2022-02-16 Ahlqvist, J.,Linares-Pasten, J.A.,Hakansson, M.,Jasilionis, A.,Kwiatkowska-Semrau, K.,Friðjonsson, O.H.,Kaczorowska, A.K.,Dabrowski, S.,Aevarsson, A.,Hreggviðsson, G.O.,Al-Karadaghi, S.,Kaczorowski, T.,Nordberg Karlsson, E. Crystal structure and initial characterization of a novel archaeal-like Holliday junction-resolving enzyme from Thermus thermophilus phage Tth15-6. Acta Crystallogr D Struct Biol 2022 78 212 227 7NGD Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGG Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGI Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGJ Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGK Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGM Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGN Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGO Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGR Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGS Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7NGT Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound 2021-02-09 2022-02-23 Tatum, N.J.,Tomlinson, C.W.E.,Frita, R.,Bennett, R.,Baulard, A.R.,Pohl, E.,Kitching, M.O. Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization To Be Published 0 0 0 0 7OBI 35258937 Consensus tetratricopeptide repeat protein type RV4 2021-04-22 2022-02-23 Synakewicz, M.,Eapen, R.S.,Perez-Riba, A.,Rowling, P.J.E.,Bauer, D.,Weissl, A.,Fischer, G.,Hyvonen, M.,Rief, M.,Itzhaki, L.S.,Stigler, J. Unraveling the Mechanics of a Repeat-Protein Nanospring: From Folding of Individual Repeats to Fluctuations of the Superhelix. Acs Nano 2022 16 3895 3905 7BK9 Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD00078426 2021-01-15 2022-03-02 Naismith, J.H.,Moynie, L.,Robinson, D.A. Crystal structures of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa To Be Published 0 0 0 0 7BKA Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD01870824 2021-01-15 2022-03-02 Moynie, L.,Naismith, J.H.,Robinson, D.A. Crystal structures of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa To Be Published 0 0 0 0 7BLS Notum-maybridge_18 2021-01-18 2022-03-02 Zhao, Y.,Jones, E.Y. Notum Fragment Screen To Be Published 0 0 0 0 7BM7 Notum fragment 5e 2021-01-19 2022-03-02 Zhao, Y.,Jones, E.Y. Notum Inhibitor To Be Published 0 0 0 0 7BMB Notum PPOH complex 2021-01-19 2022-03-02 Zhao, Y.,Jones, E.Y. Notum Inhibitor PPOH To Be Published 0 0 0 0 7BN1 Clathrin heavy chain N-terminal domain complexed with peptide from Protein mu-NS of Reovirus type 1 2021-01-21 2022-03-02 Mihalic, F.,Simonetti, L.,Giudice, G.,Sander, M.R.,Lindqvist, R.,Peters, M.B.A.,Benz, C.,Kassa, E.,Badgujar, D.,Inturi, R.,Ali, M.,Krystkowiak, I.,Sayadi, A.,Andersson, E.,Aronsson, H.,Soderberg, O.,Dobritzsch, D.,Petsalaki, E.,Overby, A.K.,Jemth, P.,Davey, N.E.,Ivarsson, Y. Large-scale phage-based screening reveals extensive pan-viral mimicry of host short linear motifs Nat Commun 2023 14 0 0 7BN2 Clathrin heavy chain N-terminal domain bound to Non structured protein 3 from Eastern Equine Encephalitis Virus 2021-01-21 2022-03-02 Mihalic, F.,Simonetti, L.,Giudice, G.,Sander, M.R.,Lindqvist, R.,Peters, M.B.A.,Benz, C.,Kassa, E.,Badgujar, D.,Inturi, R.,Ali, M.,Krystkowiak, I.,Sayadi, A.,Andersson, E.,Aronsson, H.,Soderberg, O.,Dobritzsch, D.,Petsalaki, E.,Overby, A.K.,Jemth, P.,Davey, N.E.,Ivarsson, Y. Large-scale phage-based screening reveals extensive pan-viral mimicry of host short linear motifs Nat Commun 2023 14 0 0 7BN5 Notum fragment_1 (2-(isoquinolin-1-ylsulfanyl)acetic acid) 2021-01-21 2022-03-02 Zhao, Y.,Jones, E.Y. Notum Inhibitor To Be Published 0 0 0 0 7BNE Notum Nicotine 2021-01-22 2022-03-02 Zhao, Y.,Jones, E.Y. Notum Inhibitor To Be Published 0 0 0 0 7EWE 34584743 Mycobacterium tuberculosis HigA2 (Form III) 2021-05-25 2022-03-02 Richardson, W.,Kang, G.W.,Lee, H.J.,Kwon, K.M.,Kim, S.,Kim, H.J. Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2. Iucrj 2021 8 823 832 7NFN 36693847 A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L21N-I24N. 2021-02-07 2022-03-02 Dawson, W.M.,Shelley, K.L.,Fletcher, J.M.,Scott, D.A.,Lombardi, L.,Rhys, G.G.,LaGambina, T.J.,Obst, U.,Burton, A.J.,Cross, J.A.,Davies, G.,Martin, F.J.O.,Wiseman, F.J.,Brady, R.L.,Tew, D.,Wood, C.W.,Woolfson, D.N. Differential sensing with arrays of de novo designed peptide assemblies. Nat Commun 2023 14 383 383 7NFO 36693847 A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I17C. 2021-02-07 2022-03-02 Dawson, W.M.,Shelley, K.L.,Fletcher, J.M.,Scott, D.A.,Lombardi, L.,Rhys, G.G.,LaGambina, T.J.,Obst, U.,Burton, A.J.,Cross, J.A.,Davies, G.,Martin, F.J.O.,Wiseman, F.J.,Brady, R.L.,Tew, D.,Wood, C.W.,Woolfson, D.N. Differential sensing with arrays of de novo designed peptide assemblies. Nat Commun 2023 14 383 383 7NFP 36693847 A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I17K 2021-02-07 2022-03-02 Dawson, W.M.,Shelley, K.L.,Fletcher, J.M.,Scott, D.A.,Lombardi, L.,Rhys, G.G.,LaGambina, T.J.,Obst, U.,Burton, A.J.,Cross, J.A.,Davies, G.,Martin, F.J.O.,Wiseman, F.J.,Brady, R.L.,Tew, D.,Wood, C.W.,Woolfson, D.N. Differential sensing with arrays of de novo designed peptide assemblies. Nat Commun 2023 14 383 383 7NLV 34825690 WILDTYPE CORE-STREPTAVIDIN WITH a conjugated BIOTINYLATED PYRROLIDINE II 2021-02-22 2022-03-02 Nodling, A.R.,Santi, N.,Castillo, R.,Lipka-Lloyd, M.,Jin, Y.,Morrill, L.C.,Swiderek, K.,Moliner, V.,Luk, L.Y.P. The role of streptavidin and its variants in catalysis by biotinylated secondary amines. Org.Biomol.Chem. 2021 19 10424 10431 7P9Q 35218772 Crystal structure of Indole 3-Carboxylic acid decarboxylase from Arthrobacter nicotianae FI1612 in complex with co-factor prFMN. 2021-07-27 2022-03-02 Gahloth, D.,Fisher, K.,Payne, K.A.P.,Cliff, M.,Levy, C.,Leys, D. Structural and biochemical characterization of the prenylated flavin mononucleotide-dependent indole-3-carboxylic acid decarboxylase. J.Biol.Chem. 2022 298 101771 101771 7R22 Crystal structure of protein Mab3862 from Mycobacterium abscessus 2022-02-04 2022-03-02 Kim, S.Y. Structure of putative ArsR family regulator antitoxin from Mycobacterium abscessus (MAB_3862) To Be Published 0 0 0 0 7ACW 35217634 LID/HID (LMW SLP and HMW SLP interacting domains) from C. difficile (R7404 strain) 2020-09-11 2022-03-09 Lanzoni-Mangutchi, P.,Banerji, O.,Wilson, J.,Barwinska-Sendra, A.,Kirk, J.A.,Vaz, F.,O'Beirne, S.,Basle, A.,El Omari, K.,Wagner, A.,Fairweather, N.F.,Douce, G.R.,Bullough, P.A.,Fagan, R.P.,Salgado, P.S. Structure and assembly of the S-layer in C. difficile. Nat Commun 2022 13 970 970 7ACX 35217634 H/L (SLPH/SLPL) complex from C. difficile (R7404 strain) 2020-09-11 2022-03-09 Lanzoni-Mangutchi, P.,Banerji, O.,Wilson, J.,Barwinska-Sendra, A.,Kirk, J.A.,Vaz, F.,O'Beirne, S.,Basle, A.,El Omari, K.,Wagner, A.,Fairweather, N.F.,Douce, G.R.,Bullough, P.A.,Fagan, R.P.,Salgado, P.S. Structure and assembly of the S-layer in C. difficile. Nat Commun 2022 13 970 970 7OL9 36841481 Crystal structure of C-terminally truncated Bacillus subtilis nucleoid occlusion protein (Noc) complexed to the Noc-binding site (NBS) 2021-05-19 2022-03-09 Sukhoverkov, K.V.,Jalal, A.S.B.,Ault, J.R.,Sobott, F.,Lawson, D.M.,Le, T.B.K. The CTP-binding domain is disengaged from the DNA-binding domain in a cocrystal structure of Bacillus subtilis Noc-DNA complex. J.Biol.Chem. 2023 299 103063 103063 7QPU 35202156 Botulinum neurotoxin A5 cell binding domain in complex with GM1b oligosaccharide 2022-01-05 2022-03-09 Gregory, K.S.,Mojanaga, O.O.,Liu, S.M.,Acharya, K.R. Crystal Structures of Botulinum Neurotoxin Subtypes A4 and A5 Cell Binding Domains in Complex with Receptor Ganglioside. Toxins 2022 14 0 0 5SC8 35290845 Structure of liver pyruvate kinase in complex with anthraquinone derivative 17 2021-12-01 2022-03-16 Nain-Perez, A.,Foller Fuchtbauer, A.,Haversen, L.,Lulla, A.,Gao, C.,Matic, J.,Monjas, L.,Rodriguez, A.,Brear, P.,Kim, W.,Hyvonen, M.,Boren, J.,Mardinoglu, A.,Uhlen, M.,Grotli, M. Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem. 2022 234 114270 114270 5SCB 35290845 Structure of liver pyruvate kinase in complex with anthraquinone derivative 28 2021-12-01 2022-03-16 Nain-Perez, A.,Foller Fuchtbauer, A.,Haversen, L.,Lulla, A.,Gao, C.,Matic, J.,Monjas, L.,Rodriguez, A.,Brear, P.,Kim, W.,Hyvonen, M.,Boren, J.,Mardinoglu, A.,Uhlen, M.,Grotli, M. Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. 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Science 2022 376 1471 1476 7ODU Natural killer cell receptor NKR-P1B from Rattus norvegicus in complex with its cognate ligand Clr-11 2021-04-30 2022-06-01 Skalova, T.,Vanek, O.,Kalouskova, B.,Skorepa, O.,Blaha, J.,Harlos, K.,Dohnalek, J. Natural killer cell receptor NKR-P1B from Rattus norvegicus in complex with its cognate ligand Clr-11 To Be Published 0 0 0 0 7OG1 35486718 AP2 clathrin adaptor core in complex with cargo peptide and FCHO2 2021-05-05 2022-06-01 Zaccai, N.R.,Kadlecova, Z.,Dickson, V.K.,Korobchevskaya, K.,Kamenicky, J.,Kovtun, O.,Umasankar, P.K.,Wrobel, A.G.,Kaufman, J.G.G.,Gray, S.R.,Qu, K.,Evans, P.R.,Fritzsche, M.,Sroubek, F.,Honing, S.,Briggs, J.A.G.,Kelly, B.T.,Owen, D.J.,Traub, L.M. FCHO controls AP2's initiating role in endocytosis through a PtdIns(4,5)P 2 -dependent switch. 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Sci Adv 2022 8 0 0 7OIQ 35486718 Crystal structure of AP2 Mu2 in complex with FCHO2 WxxPhi motif (C2 crystal form) 2021-05-12 2022-06-01 Zaccai, N.R.,Kadlecova, Z.,Dickson, V.K.,Korobchevskaya, K.,Kamenicky, J.,Kovtun, O.,Umasankar, P.K.,Wrobel, A.G.,Kaufman, J.G.G.,Gray, S.R.,Qu, K.,Evans, P.R.,Fritzsche, M.,Sroubek, F.,Honing, S.,Briggs, J.A.G.,Kelly, B.T.,Owen, D.J.,Traub, L.M. FCHO controls AP2's initiating role in endocytosis through a PtdIns(4,5)P 2 -dependent switch. Sci Adv 2022 8 0 0 7OIT 35486718 Crystal structure of AP2 Mu2 in complex with FCHO2 WxxPhi motif (P3221 crystal form) 2021-05-12 2022-06-01 Zaccai, N.R.,Kadlecova, Z.,Dickson, V.K.,Korobchevskaya, K.,Kamenicky, J.,Kovtun, O.,Umasankar, P.K.,Wrobel, A.G.,Kaufman, J.G.G.,Gray, S.R.,Qu, K.,Evans, P.R.,Fritzsche, M.,Sroubek, F.,Honing, S.,Briggs, J.A.G.,Kelly, B.T.,Owen, D.J.,Traub, L.M. FCHO controls AP2's initiating role in endocytosis through a PtdIns(4,5)P 2 -dependent switch. Sci Adv 2022 8 0 0 7ZFB 35662412 SARS-CoV-2 Omicron RBD in complex with nanobody C1, Omi-18 and Omi-31 Fabs 2022-04-01 2022-06-01 Nutalai, R.,Zhou, D.,Tuekprakhon, A.,Ginn, H.M.,Supasa, P.,Liu, C.,Huo, J.,Mentzer, A.J.,Duyvesteyn, H.M.E.,Dijokaite-Guraliuc, A.,Skelly, D.,Ritter, T.G.,Amini, A.,Bibi, S.,Adele, S.,Johnson, S.A.,Constantinides, B.,Webster, H.,Temperton, N.,Klenerman, P.,Barnes, E.,Dunachie, S.J.,Crook, D.,Pollard, A.J.,Lambe, T.,Goulder, P.,Paterson, N.G.,Williams, M.A.,Hall, D.R.,Mongkolsapaya, J.,Fry, E.E.,Dejnirattisai, W.,Ren, J.,Stuart, D.I.,Screaton, G.R. Potent cross-reactive antibodies following Omicron breakthrough in vaccinees. 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Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis 2022 81 480 489 7OPT 35772495 Crystal structure of Trypanosoma cruzi peroxidase 2021-06-01 2022-06-08 Freeman, S.L.,Skafar, V.,Kwon, H.,Fielding, A.J.,Moody, P.C.E.,Martinez, A.,Issoglio, F.M.,Inchausti, L.,Smircich, P.,Zeida, A.,Piacenza, L.,Radi, R.,Raven, E.L. Crystal structure of Trypanosoma cruzi heme peroxidase and characterization of its substrate specificity and compound I intermediate. J.Biol.Chem. 2022 298 102204 102204 7PAE 35422065 The crystal structure of Deltarasin in complex with PDE6D 2021-07-29 2022-06-08 Canovas Nunes, S.,De Vita, S.,Anighoro, A.,Autelitano, F.,Beaumont, E.,Klingbeil, P.,McGuinness, M.,Duvert, B.,Harris, C.,Yang, L.,Pokharel, S.P.,Chen, C.W.,Ermann, M.,Williams, D.A.,Xu, H. Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects. Blood Cancer J 2022 12 64 64 7Z5S 35622602 Crystal Structure of botulinum neurotoxin A2 cell binding domain in complex with GD1a 2022-03-10 2022-06-08 Gregory, K.S.,Mahadeva, T.B.,Liu, S.M.,Acharya, K.R. Structural Features of Clostridium botulinum Neurotoxin Subtype A2 Cell Binding Domain. Toxins 2022 14 0 0 7Z5T 35622602 Crystal Structure of botulinum neurotoxin A2 cell binding domain 2022-03-10 2022-06-08 Gregory, K.S.,Mahadeva, T.B.,Liu, S.M.,Acharya, K.R. Structural Features of Clostridium botulinum Neurotoxin Subtype A2 Cell Binding Domain. Toxins 2022 14 0 0 8A09 36693847 A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4 2022-05-27 2022-06-15 Dawson, W.M.,Shelley, K.L.,Fletcher, J.M.,Scott, D.A.,Lombardi, L.,Rhys, G.G.,LaGambina, T.J.,Obst, U.,Burton, A.J.,Cross, J.A.,Davies, G.,Martin, F.J.O.,Wiseman, F.J.,Brady, R.L.,Tew, D.,Wood, C.W.,Woolfson, D.N. Differential sensing with arrays of de novo designed peptide assemblies. Nat Commun 2023 14 383 383 7OQR 35772495 Crystal structure of Trypanosoma cruzi peroxidase 2021-06-04 2022-06-22 Freeman, S.L.,Skafar, V.,Kwon, H.,Fielding, A.J.,Moody, P.C.E.,Martinez, A.,Issoglio, F.M.,Inchausti, L.,Smircich, P.,Zeida, A.,Piacenza, L.,Radi, R.,Raven, E.L. Crystal structure of Trypanosoma cruzi heme peroxidase and characterization of its substrate specificity and compound I intermediate. J.Biol.Chem. 2022 298 102204 102204 7OUV Crystal structure of human filamin C domains 14-15 cardiovascular disease causing mutation S1624L 2021-06-13 2022-06-22 Mlynek, G.,Djinovic-Carugo, K. Analysis and prediction of pathogenic missense variants in human filamin C To Be Published 0 0 0 0 7QZD 37199729 Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikF with an engineered HMA domain of Pikp-1 (Pikp-SNK-EKE) from rice (Oryza sativa) 2022-01-31 2022-06-22 Maidment, J.H.R.,Shimizu, M.,Bentham, A.R.,Vera, S.,Franceschetti, M.,Longya, A.,Stevenson, C.E.M.,De la Concepcion, J.C.,Bialas, A.,Kamoun, S.,Terauchi, R.,Banfield, M.J. Effector target-guided engineering of an integrated domain expands the disease resistance profile of a rice NLR immune receptor. Elife 2023 12 0 0 7Z70 35653492 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with fosinoprilat 2022-03-14 2022-06-22 Cozier, G.E.,Newby, E.C.,Schwager, S.L.U.,Isaac, R.E.,Sturrock, E.D.,Acharya, K.R. Structural basis for the inhibition of human angiotensin-1 converting enzyme by fosinoprilat. Febs J. 2022 289 6659 6671 7ZLU 37822503 Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-2-deoxy-2-fluoro-D-glucose 2022-04-15 2022-06-22 Guay, K.P.,Ibba, R.,Kiappes, J.L.,Vasiljevic, S.,Boni, F.,De Benedictis, M.,Zeni, I.,Le Cornu, J.D.,Hensen, M.,Chandran, A.V.,Kantsadi, A.L.,Caputo, A.T.,Blanco Capurro, J.I.,Bayo, Y.,Hill, J.C.,Hudson, K.,Lia, A.,Brun, J.,Withers, S.G.,Marti, M.,Biasini, E.,Santino, A.,De Rosa, M.,Milani, M.,Modenutti, C.P.,Hebert, D.N.,Zitzmann, N.,Roversi, P. A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint. Iscience 2023 26 107919 107919 7ZML Crystal structure of human RECQL5 helicase APO form in complex with engineered nanobody (Gluebody) G1-001 2022-04-19 2022-06-22 Ye, M.,Makola, M.,Newman, J.A.,Fairhead, M.,MacLean, E.,Krojer, T.,Wright, N.D.,Koekemoer, L.,Thompson, A.,Bezerra, G.A.,Yi, G.,Li, H.,Rangel, V.L.,Mamalis, D.,Aitkenhead, H.,Gilbert, R.J.C.,Duerr, K.,Davis, B.G.,Bountra, C.,Gileadi, O.,von Delft, F. Gluebodies improve crystal reliability and diversity through transferable nanobody mutations that introduce constitutive crystal contacts To Be Published 0 0 0 0 7ZWF 36153317 Pfs48/45 bound to scFv fragment of monoclonal antibody 32F3 2022-05-19 2022-06-22 Ko, K.T.,Lennartz, F.,Mekhaiel, D.,Guloglu, B.,Marini, A.,Deuker, D.J.,Long, C.A.,Jore, M.M.,Miura, K.,Biswas, S.,Higgins, M.K. Structure of the malaria vaccine candidate Pfs48/45 and its recognition by transmission blocking antibodies. 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Protein Sci. 2022 31 0 0 7PJO 35405098 Crystal form 3 of CPR-C4: a cysteine protease from the Candidate Phyla Radiation 2021-08-24 2022-07-06 Cornish, K.A.S.,Lange, J.,Aevarsson, A.,Pohl, E. CPR-C4 is a highly conserved novel protease from the Candidate Phyla Radiation with remote structural homology to human vasohibins. J.Biol.Chem. 2022 298 101919 101919 7ZB2 apo macrocyclase OphP 2022-03-23 2022-07-06 Matabaro, E.,Song, H.,Gherlone, F.,Sonderegger, L.,Giltrap, A.,Liver, S.,Gossert, A.,Kunzler, M.,Naismith, J.H. Molecular basis for the enzymatic macrocyclization of multiply backbone N-methylated peptides Biorxiv 2022 0 0 0 8A5M 35893676 TRIM7 PRYSPRY in complex with a MNV1-NS6 peptide LEALEFQ 2022-06-15 2022-07-06 Luptak, J.,Mallery, D.L.,Jahun, A.S.,Albecka, A.,Clift, D.,Ather, O.,Slodkowicz, G.,Goodfellow, I.,James, L.C. TRIM7 Restricts Coxsackievirus and Norovirus Infection by Detecting the C-Terminal Glutamine Generated by 3C Protease Processing. 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Nat Commun 2022 13 4036 4036 7PR9 35881786 Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor VL166 2021-09-21 2022-08-03 de Boer, C.,Armstrong, Z.,Lit, V.A.J.,Barash, U.,Ruijgrok, G.,Boyango, I.,Weitzenberg, M.M.,Schroder, S.P.,Sarris, A.J.C.,Meeuwenoord, N.J.,Bule, P.,Kayal, Y.,Ilan, N.,Codee, J.D.C.,Vlodavsky, I.,Overkleeft, H.S.,Davies, G.J.,Wu, L. Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7PSJ 35881786 Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VL166 2021-09-23 2022-08-03 de Boer, C.,Armstrong, Z.,Lit, V.A.J.,Barash, U.,Ruijgrok, G.,Boyango, I.,Weitzenberg, M.M.,Schroder, S.P.,Sarris, A.J.C.,Meeuwenoord, N.J.,Bule, P.,Kayal, Y.,Ilan, N.,Codee, J.D.C.,Vlodavsky, I.,Overkleeft, H.S.,Davies, G.J.,Wu, L. Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7QVH The crystal structure of HotPETase, an evolved thermostable variant of IsPETase 2022-01-21 2022-08-03 Bell, E.L.,Smithson, R.,Kilbride, S.,Foster, J.,Hardy, F.J.,Ramachandran, S.,Tedstone, A.A.,Haigh, S.J.,Garforth, A.A.,Day, P.J.R.,Levy, C.,Shaver, M.P.,Green, A.P. Directed evolution of an efficient and thermostable PET depolymerase Nat Catal 2022 0 0 0 7P9P N-acetylglucosamine kinase from Plesiomonas shigelloides compexed with alpha-N-acetylglucosamine and AMP-PNP inhibitor 2021-07-27 2022-08-10 Cross, A.R.,Roy, S.,Vivoli Vega, M.,Rejzek, M.,Nepogodiev, S.A.,Cliff, M.,Salmon, D.,Isupov, M.N.,Field, R.A.,Prior, J.L.,Harmer, N.J. Spinning sugars in antigen biosynthesis: characterization of the Coxiella burnetii and Streptomyces griseus TDP-sugar epimerases J.Biol.Chem. 2022 0 0 0 7PA3 36149939 PARK7 with covalent inhibitor JYQ-88 2021-07-28 2022-08-10 Jia, Y.,Kim, R.Q.,Kooij, R.,Ovaa, H.,Sapmaz, A.,Geurink, P.P. Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput. J.Med.Chem. 2022 65 13288 13304 7R0U 35941867 Structure of a cytosolic sulfotransferase of Anopheles gambiae (AGAP001425) in complex with 3'-phosphoadenosine 5-phosphate and vanillin. 2022-02-02 2022-08-10 Esposito Verza, A.,Miggiano, R.,Lombardo, F.,Fiorillo, C.,Arca, B.,Purghe, B.,Del Grosso, E.,Galli, U.,Rizzi, M.,Rossi, F. Biochemical and structural analysis of a cytosolic sulfotransferase of the malaria vector Anopheles gambiae overexpressed in the reproductive tissues. Curr Res Struct Biol 2022 4 246 255 7Z5X 35920716 ROS1 with AstraZeneca ligand 2 2022-03-10 2022-08-17 Petrovic, D.,Scott, J.S.,Bodnarchuk, M.S.,Lorthioir, O.,Boyd, S.,Hughes, G.M.,Lane, J.,Wu, A.,Hargreaves, D.,Robinson, J.,Sadowski, J. Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors. J.Chem.Inf.Model. 2022 62 3832 3843 7ZC8 Crystal structure of the C-terminal domain of FusB, a TonB homologue 2022-03-25 2022-08-17 Wojnowska, M.,Walker, D.,Yelland, T. Crystal structure of the C-terminal domain of FusB, a TonB homologue To Be Published 0 0 0 0 7PDA Crystal structure of Phenazine 1-carboxylic acid decarboxylase from Mycobacterium fortuitum 2021-08-05 2022-08-24 Gahloth, D.,Leys, D. Crystal structure of Phenazine 1-carboxylic acid decarboxylase from Mycobacterium fortuitum To Be Published 0 0 0 0 7PEP Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem 2021-08-11 2022-08-24 Zhou, Q.,Catalan, P.,Bell, H.,Baumann, P.,Cooke, R.,Evans, R.,Yang, J.,Zhang, Z.,Zappala, D.,Zhang, Y.,Blackburn, G.M.,He, Y.,Jin, Y. 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Plos Pathog. 2023 19 0 0 7QQF 36129849 Crystal structure of unliganded MYORG 2022-01-07 2022-08-31 Meek, R.W.,Brockerman, J.,Fordwour, O.B.,Zandberg, W.F.,Davies, G.J.,Vocadlo, D.J. The primary familial brain calcification-associated protein MYORG is an alpha-galactosidase with restricted substrate specificity. Plos Biol. 2022 20 0 0 7QQG 36129849 Crystal structure of MYORG bound to 1-deoxygalactonojirimycin 2022-01-07 2022-08-31 Meek, R.W.,Brockerman, J.,Fordwour, O.B.,Zandberg, W.F.,Davies, G.J.,Vocadlo, D.J. The primary familial brain calcification-associated protein MYORG is an alpha-galactosidase with restricted substrate specificity. Plos Biol. 2022 20 0 0 7ZKZ 35977944 Crystal structure of cystinosin from Arabidopsis thaliana bound to two nanobodies 2022-04-13 2022-08-31 Lobel, M.,Salphati, S.P.,El Omari, K.,Wagner, A.,Tucker, S.J.,Parker, J.L.,Newstead, S. Structural basis for proton coupled cystine transport by cystinosin. Nat Commun 2022 13 4845 4845 8AN8 35987508 Crystal structure of wild-type c-MET bound by compound 7. 2022-08-04 2022-08-31 Collie, G.W.,Barlind, L.,Bazzaz, S.,Borjesson, U.,Dale, I.L.,Disch, J.S.,Habeshian, S.,Jetson, R.,Khurana, P.,Madin, A.,Michaelides, I.N.,Peng, L.,Snijder, A.,Stubbs, C.J. Discovery of a selective c-MET inhibitor with a novel binding mode. Bioorg.Med.Chem.Lett. 2022 75 128948 128948 7NMG Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR 2021-02-23 2022-09-07 Rizkallahp, P.J.,Sewell, A.K.,Cole, D.K.,Wall, A. Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR To Be Published 0 0 0 0 7PJC The structure of Candida albicans phosphoglucomutase with isothiazolone modification on Cys359 2021-08-23 2022-09-07 Yan, K.,Stanley, M.,Kowalski, B.,Raimi, O.G.,Ferenbach, A.T.,Wei, P.,Yuan, H.,Fang, W.,van Aalten, D.M.F. Targeting an essential step in the biosynthetic pathway of uridine diphosphate glucose in Aspergillus fumigatus To Be Published 0 0 0 0 7PK3 35536179 Notum_ARUK3001185 2021-08-25 2022-09-07 Willis, N.J.,Mahy, W.,Sipthorp, J.,Zhao, Y.,Woodward, H.L.,Atkinson, B.N.,Bayle, E.D.,Svensson, F.,Frew, S.,Jeganathan, F.,Monaghan, A.,Benvegnu, S.,Jolly, S.,Vecchia, L.,Ruza, R.R.,Kjaer, S.,Howell, S.,Snijders, A.P.,Bictash, M.,Salinas, P.C.,Vincent, J.P.,Jones, E.Y.,Whiting, P.,Fish, P.V. Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem. 2022 65 7212 7230 7PKL 35799328 Mechanistic understanding of antibody masking with anti-idiotypic antibody fragments 2021-08-25 2022-09-07 Orozco, C.T.,Bersellini, M.,Irving, L.M.,Howard, W.W.,Hargreaves, D.,Devine, P.W.A.,Siouve, E.,Browne, G.J.,Bond, N.J.,Phillips, J.J.,Ravn, P.,Jackson, S.E. Mechanistic insights into the rational design of masked antibodies. Mabs 0 14 2095701 2095701 7VCE 36762717 Structural studies of human inositol monophosphatase-1 inhibition by ebselen 2021-09-02 2022-09-07 Abuhammad, A.,Laurieri, N.,Rice, A.,Lowe, E.D.,Singh, N.,Naser, S.M.,Ratrout, S.S.,Churchill, G.C. Structural and biochemical analysis of human inositol monophosphatase-1 inhibition by ebselen. J.Biomol.Struct.Dyn. 2023 0 1 13 7ZGM 36122227 Plant N-glycan specific alpha-1,3-mannosidase 2022-04-04 2022-09-07 Crouch, L.I.,Urbanowicz, P.A.,Basle, A.,Cai, Z.P.,Liu, L.,Voglmeir, J.,Melo Diaz, J.M.,Benedict, S.T.,Spencer, D.I.R.,Bolam, D.N. Plant N -glycan breakdown by human gut Bacteroides. Proc.Natl.Acad.Sci.USA 2022 119 0 0 8AGI 36012721 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 2022-07-20 2022-09-07 Tassone, G.,Mazzorana, M.,Mangani, S.,Petricci, E.,Cini, E.,Giannini, G.,Pozzi, C.,Maramai, S. Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci 2022 23 0 0 8AGJ 36012721 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31 2022-07-20 2022-09-07 Tassone, G.,Mazzorana, M.,Mangani, S.,Petricci, E.,Cini, E.,Giannini, G.,Pozzi, C.,Maramai, S. Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci 2022 23 0 0 8AGL 36012721 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31 2022-07-20 2022-09-07 Tassone, G.,Mazzorana, M.,Mangani, S.,Petricci, E.,Cini, E.,Giannini, G.,Pozzi, C.,Maramai, S. Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci 2022 23 0 0 8AP0 36629016 ForT Mutant T138V 2022-08-09 2022-09-07 Li, W.,Girt, G.C.,Radadiya, A.,Stewart, J.J.P.,Richards, N.G.J.,Naismith, J.H. Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase. Open Biology 2023 13 220287 220287 7Q6D 36123441 E. coli FtsA 1-405 ATP 3 Ni 2021-11-06 2022-09-21 Nierhaus, T.,McLaughlin, S.H.,Burmann, F.,Kureisaite-Ciziene, D.,Maslen, S.L.,Skehel, J.M.,Yu, C.W.H.,Freund, S.M.V.,Funke, L.F.H.,Chin, J.W.,Lowe, J. Bacterial divisome protein FtsA forms curved antiparallel double filaments when binding to FtsN. Nat Microbiol 2022 7 1686 1701 7Q6G 36123441 Xenorhabdus poinarii FtsA 1-396 ADP 2021-11-07 2022-09-21 Nierhaus, T.,McLaughlin, S.H.,Burmann, F.,Kureisaite-Ciziene, D.,Maslen, S.L.,Skehel, J.M.,Yu, C.W.H.,Freund, S.M.V.,Funke, L.F.H.,Chin, J.W.,Lowe, J. Bacterial divisome protein FtsA forms curved antiparallel double filaments when binding to FtsN. Nat Microbiol 2022 7 1686 1701 7Q6I 36123441 Vibrio maritimus FtsA 1-396 ATP and FtsN 1-29, bent tetramers in double filament arrangement 2021-11-07 2022-09-21 Nierhaus, T.,McLaughlin, S.H.,Burmann, F.,Kureisaite-Ciziene, D.,Maslen, S.L.,Skehel, J.M.,Yu, C.W.H.,Freund, S.M.V.,Funke, L.F.H.,Chin, J.W.,Lowe, J. Bacterial divisome protein FtsA forms curved antiparallel double filaments when binding to FtsN. Nat Microbiol 2022 7 1686 1701 8AGK 36077016 Botulinum neurotoxin subtype A6 cell binding domain in complex with GD1a ganglioside 2022-07-20 2022-09-21 Gregory, K.S.,Newell, A.R.,Mojanaga, O.O.,Liu, S.M.,Acharya, K.R. Crystal Structures of the Clostridium botulinum Neurotoxin A6 Cell Binding Domain Alone and in Complex with GD1a Reveal Significant Conformational Flexibility. Int J Mol Sci 2022 23 0 0 8ALP 36077016 Botulinum neurotoxin A6 cell binding domain crystal form II 2022-08-01 2022-09-21 Gregory, K.S.,Newell, A.R.,Mojanaga, O.O.,Liu, S.M.,Acharya, K.R. Crystal Structures of the Clostridium botulinum Neurotoxin A6 Cell Binding Domain Alone and in Complex with GD1a Reveal Significant Conformational Flexibility. Int J Mol Sci 2022 23 0 0 8EBF C-terminal (TPR) domain of LIC11990 from Leptospira interrogans 2022-08-31 2022-09-21 Wunder, E.A.,Larrieux, N.,Buschiazzo, A. Structure and function of a novel membrane-associated protein from Leptospira interrogans (gene LIC11990) To Be Published 0 0 0 0 7PQL 36634346 Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 2021-09-17 2022-09-28 Cotman, A.E.,Durcik, M.,Benedetto Tiz, D.,Fulgheri, F.,Secci, D.,Sterle, M.,Mozina, S.,Skok, Z.,Zidar, N.,Zega, A.,Ilas, J.,Peterlin Masic, L.,Tomasic, T.,Hughes, D.,Huseby, D.L.,Cao, S.,Garoff, L.,Berruga Fernandez, T.,Giachou, P.,Crone, L.,Simoff, I.,Svensson, R.,Birnir, B.,Korol, S.V.,Jin, Z.,Vicente, F.,Ramos, M.C.,de la Cruz, M.,Glinghammar, B.,Lenhammar, L.,Henderson, S.R.,Mundy, J.E.A.,Maxwell, A.,Stevenson, C.E.M.,Lawson, D.M.,Janssen, G.V.,Sterk, G.J.,Kikelj, D. Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem. 2023 66 1380 1425 7PQM 36634346 Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888 2021-09-17 2022-09-28 Cotman, A.E.,Durcik, M.,Benedetto Tiz, D.,Fulgheri, F.,Secci, D.,Sterle, M.,Mozina, S.,Skok, Z.,Zidar, N.,Zega, A.,Ilas, J.,Peterlin Masic, L.,Tomasic, T.,Hughes, D.,Huseby, D.L.,Cao, S.,Garoff, L.,Berruga Fernandez, T.,Giachou, P.,Crone, L.,Simoff, I.,Svensson, R.,Birnir, B.,Korol, S.V.,Jin, Z.,Vicente, F.,Ramos, M.C.,de la Cruz, M.,Glinghammar, B.,Lenhammar, L.,Henderson, S.R.,Mundy, J.E.A.,Maxwell, A.,Stevenson, C.E.M.,Lawson, D.M.,Janssen, G.V.,Sterk, G.J.,Kikelj, D. Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem. 2023 66 1380 1425 7QB8 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, WT form 2021-11-18 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7PRJ Factor XII Fibronectin type II (FXII FnII) domain 2021-09-21 2022-10-05 Kaira, B.G.,Emsley, J. Factor XII Fibronectin type II (FXII FnII) domain To Be Published 0 0 0 0 7PSF Crystal Structure of a Class D Carbapenemase Complexed with Imipenem 2021-09-23 2022-10-05 Zhou, Q.,Catalan, P.,Bell, H.,Baumann, P.,Cooke, R.,Evans, R.,Yang, J.,Zhang, Z.,Zappala, D.,Zhang, Y.,Blackburn, G.M.,He, Y.,Jin, Y. An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity Acs Cent.Sci. 2023 0 0 0 7PSF Crystal Structure of a Class D Carbapenemase Complexed with Imipenem 2021-09-23 2022-10-05 Zhou, Q.,Catalan, P.,Bell, H.,Baumann, P.,Cooke, R.,Evans, R.,Yang, J.,Zhang, Z.,Zappala, D.,Zhang, Y.,Blackburn, G.M.,He, Y.,Jin, Y. An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity Acs Cent.Sci. 2023 0 0 0 8A3J 36320580 X-ray crystal structure of a de novo designed antiparallel coiled-coil heterotetramer with 3 heptad repeats, apCC-Tet*3-A2B2 2022-06-08 2022-10-05 Naudin, E.A.,Albanese, K.I.,Smith, A.J.,Mylemans, B.,Baker, E.G.,Weiner, O.D.,Andrews, D.M.,Tigue, N.,Savery, N.J.,Woolfson, D.N. From peptides to proteins: coiled-coil tetramers to single-chain 4-helix bundles. Chem Sci 2022 13 11330 11340 8A60 36215462 Crystal structure of FhuA in complex with the superinfection exclusion lipoprotein Llp 2022-06-16 2022-10-05 van den Berg, B.,Silale, A.,Basle, A.,Brandner, A.F.,Mader, S.L.,Khalid, S. Structural basis for host recognition and superinfection exclusion by bacteriophage T5. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7PUP 36896917 INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP 2021-09-30 2022-10-12 Whitfield, H.L.,He, S.,Gu, Y.,Sprigg, C.,Kuo, H.F.,Chiou, T.J.,Riley, A.M.,Potter, B.V.L.,Hemmings, A.M.,Brearley, C.A. Diversification in the inositol tris/tetrakisphosphate kinase (ITPK) family: crystal structure and enzymology of the outlier AtITPK4. Biochem.J. 2023 480 433 453 7QE2 35799064 Crystal structure of D-glucuronic acid bound to SN243 2021-12-01 2022-10-12 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7Z39 36189718 Structure of Belumosudil bound to CK2alpha 2022-03-01 2022-10-12 Brear, P.,Hyvonen, M. Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha. Acta Crystallogr.,Sect.F 2022 78 348 353 7ZY0 36426237 Crystal structure of compound 7 bound to CK2alpha 2022-05-23 2022-10-12 Brear, P.,De Fusco, C.,Atkinson, E.L.,Iegre, J.,Francis-Newton, N.J.,Venkitaraman, A.R.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem 2022 13 1420 1426 7ZY2 36426237 Crystal structure of compound 7 bound to CK2alpha 2022-05-23 2022-10-12 Brear, P.,De Fusco, C.,Atkinson, E.L.,Iegre, J.,Francis-Newton, N.J.,Venkitaraman, A.R.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem 2022 13 1420 1426 8AEC 36426237 Structure of Compound 17 bound to CK2alpha 2022-07-12 2022-10-12 Brear, P.,De Fusco, C.,Atkinson, E.L.,Iegre, J.,Francis-Newton, N.J.,Venkitaraman, A.R.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem 2022 13 1420 1426 8B3Y Native Thermogutta terrifontis endoglucanase catalytic domain with a linker at C-terminal from glycoside hydrolase family 5 (TtEnd5A-CDC) 2022-09-17 2022-10-12 Hussain, N.,Naismith, J.H.,Mikolajek, H. Native Thermogutta terrifontis endoglucanase catalytic domain and linker at C-terminal from glycoside hydrolase family 5 (TtEnd5A-CDC) To Be Published 0 0 0 0 7QH0 37162263 Apo structure of the Leishmania mexicana triose-phosphate isomerase (LmTIM), N11A-E65Q variant, open conformation 2021-12-10 2022-10-19 Hegazy, R.,Cordara, G.,Wierenga, R.K.,Richard, J.P. The Role of Asn11 in Catalysis by Triosephosphate Isomerase. Biochemistry 2023 62 1794 1806 7QH8 36220877 CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE 2021-12-10 2022-10-19 Green, S.R.,Davis, S.H.,Damerow, S.,Engelhart, C.A.,Mathieson, M.,Baragana, B.,Robinson, D.A.,Tamjar, J.,Dawson, A.,Tamaki, F.K.,Buchanan, K.I.,Post, J.,Dowers, K.,Shepherd, S.M.,Jansen, C.,Zuccotto, F.,Gilbert, I.H.,Epemolu, O.,Riley, J.,Stojanovski, L.,Osuna-Cabello, M.,Perez-Herran, E.,Rebollo, M.J.,Guijarro Lopez, L.,Casado Castro, P.,Camino, I.,Kim, H.C.,Bean, J.M.,Nahiyaan, N.,Rhee, K.Y.,Wang, Q.,Tan, V.Y.,Boshoff, H.I.M.,Converse, P.J.,Li, S.Y.,Chang, Y.S.,Fotouhi, N.,Upton, A.M.,Nuermberger, E.L.,Schnappinger, D.,Read, K.D.,Encinas, L.,Bates, R.H.,Wyatt, P.G.,Cleghorn, L.A.T. Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs. Nat Commun 2022 13 5992 5992 8B2R 37486356 Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikF with a rice (Oryza sativa) RGA5 HMA domain mutant. 2022-09-14 2022-10-19 Bentham, A.R.,De la Concepcion, J.C.,Benjumea, J.V.,Kourelis, J.,Jones, S.,Mendel, M.,Stubbs, J.,Stevenson, C.E.M.,Maidment, J.H.R.,Youles, M.,Zdrzalek, R.,Kamoun, S.,Banfield, M.J. Allelic compatibility in plant immune receptors facilitates engineering of new effector recognition specificities. Plant Cell 2023 35 3809 3827 7PZT Structure of the bacterial toxin, TecA, an asparagine deamidase from Alcaligenes faecalis. 2021-10-13 2022-11-02 Dix, S.R.,Aziz, A.A.,Baker, B.J.,Evans, C.A.,Dickman, M.J.,Farthing, R.J.,King, Z.L.S.,Nathan, S.,Partridge, L.J.,Raih, F.M.,Sedelnikova, S.E.,Thomas, M.S.,Rice, D.W. The structure of A. faecalis TecA provides insights into its role as an asparagine deamidase toxin which targets RhoA To Be Published 0 0 0 0 7Z36 36341546 Crystal structure of the KAP1 tripartite motif in complex with the ZNF93 KRAB domain 2022-03-01 2022-11-02 Stoll, G.A.,Pandiloski, N.,Douse, C.H.,Modis, Y. Structure and functional mapping of the KRAB-KAP1 repressor complex. Embo J. 2022 41 0 0 7ZA2 36240740 GPC3-Unc5D octamer structure and role in cell migration 2022-03-21 2022-11-02 Akkermans, O.,Delloye-Bourgeois, C.,Peregrina, C.,Carrasquero-Ordaz, M.,Kokolaki, M.,Berbeira-Santana, M.,Chavent, M.,Reynaud, F.,Raj, R.,Agirre, J.,Aksu, M.,White, E.S.,Lowe, E.,Ben Amar, D.,Zaballa, S.,Huo, J.,Pakos, I.,McCubbin, P.T.N.,Comoletti, D.,Owens, R.J.,Robinson, C.V.,Castellani, V.,Del Toro, D.,Seiradake, E. GPC3-Unc5 receptor complex structure and role in cell migration. Cell 2022 185 3931 0 7ZXK 36261006 Human IL-27 in complex with neutralizing SRF388 FAb fragment 2022-05-21 2022-11-02 Skladanowska, K.,Bloch, Y.,Strand, J.,White, K.F.,Hua, J.,Aldridge, D.,Welin, M.,Logan, D.T.,Soete, A.,Merceron, R.,Murphy, C.,Provost, M.,Bazan, J.F.,Hunter, C.A.,Hill, J.A.,Savvides, S.N. Structural basis of activation and antagonism of receptor signaling mediated by interleukin-27. Cell Rep 2022 41 111490 111490 8A59 36265539 C-type lectin-like domain (CTLD) and Sushi-like domain of human CD93 2022-06-14 2022-11-02 Barbera, S.,Raucci, L.,Tassone, G.,Tinti, L.,Prischi, F.,Santucci, A.,Mongiat, M.,Tosi, G.M.,Galvagni, F.,Dimberg, A.,Pozzi, C.,Orlandini, M. Dimerization of the C-type lectin-like receptor CD93 promotes its binding to Multimerin-2 in endothelial cells. Int.J.Biol.Macromol. 2023 224 453 464 7O6T 36351412 Crystal structure of the polymerising VEL domain of VIN3 (R556D I575D mutant) 2021-04-12 2022-11-09 Fiedler, M.,Franco-Echevarria, E.,Schulten, A.,Nielsen, M.,Rutherford, T.J.,Yeates, A.,Ahsan, B.,Dean, C.,Bienz, M. Head-to-tail polymerization by VEL proteins underpins cold-induced Polycomb silencing in flowering control. Cell Rep 2022 41 111607 111607 7O6U 36351412 Crystal structure of the VIN3 VEL polymerising domain (R554A R556D mutant) 2021-04-12 2022-11-09 Fiedler, M.,Franco-Echevarria, E.,Schulten, A.,Nielsen, M.,Rutherford, T.J.,Yeates, A.,Ahsan, B.,Dean, C.,Bienz, M. Head-to-tail polymerization by VEL proteins underpins cold-induced Polycomb silencing in flowering control. Cell Rep 2022 41 111607 111607 7OQV 36351412 Crystal structure of the polymerising VEL domain of VIN3 (I575D mutant) 2021-06-04 2022-11-09 Fiedler, M.,Franco-Echevarria, E.,Schulten, A.,Nielsen, M.,Rutherford, T.J.,Yeates, A.,Ahsan, B.,Dean, C.,Bienz, M. Head-to-tail polymerization by VEL proteins underpins cold-induced Polycomb silencing in flowering control. Cell Rep 2022 41 111607 111607 7ZSG 36307413 Structure of Orange Carotenoid Protein with canthaxanthin bound after 1 minute of illumination 2022-05-06 2022-11-09 Chukhutsina, V.U.,Baxter, J.M.,Fadini, A.,Morgan, R.M.,Pope, M.A.,Maghlaoui, K.,Orr, C.M.,Wagner, A.,van Thor, J.J. Light activation of Orange Carotenoid Protein reveals bicycle-pedal single-bond isomerization. Nat Commun 2022 13 6420 6420 7ZSH 36307413 Structure of Orange Carotenoid Protein with canthaxanthin bound after 2 minutes of illumination 2022-05-06 2022-11-09 Chukhutsina, V.U.,Baxter, J.M.,Fadini, A.,Morgan, R.M.,Pope, M.A.,Maghlaoui, K.,Orr, C.M.,Wagner, A.,van Thor, J.J. Light activation of Orange Carotenoid Protein reveals bicycle-pedal single-bond isomerization. Nat Commun 2022 13 6420 6420 7P5T Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216 2021-07-14 2022-11-16 Kavanagh, M.,Coyne, A. Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216 To Be Published 0 0 0 0 7Q2T Crystal structure of untagged rat C2orf32 (also known as CNRIP1) in a domain-swapped conformation 2021-10-26 2022-11-16 Saul, L.,Steiner, R.A. Crystal structure of untagged rat C2orf32 (also known as CNRIP1) in a domain-swapped conformation To Be Published 0 0 0 0 7PZX LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria 2021-10-13 2022-11-23 Ryan, M.D.,Pallin, T.D.,Mullins, T.,Blench, T.,Fraser, I.,Dallow, J.,Ahmed, N.,Ellwood, C.,Gaines, S.,Flores, J.,Blackwell, Y.,Garcia, C.T.,Spence, G.,Reeve, A.,Panchal, T.,Dominguez-Fernandez, B.,Leonard, P.M.,Lamers, M.B.A.C.,Arduin, A.,Fotinou, C.,Gancia, E.,Clark, D.E.,Bush, E.,Betts, J.,Richards, C.,Rea-Davies, T.,Keefe, A.D.,Zhang, Y.,Soutter, H.T.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Habeshian, S.,Hunt, A.,Sigel, E.A.,Troast, D.M.,DeJonge, B.L.M. 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Biochim Biophys Acta Proteins 2022 1871 140867 140867 8BAO 37279911 Dysgonamonadaceae bacterium CRISPR ancillary nuclease 2 2022-10-11 2022-11-30 Zabrady, M.,Zabrady, K.,Li, A.W.H.,Doherty, A.J. Reverse transcriptases prime DNA synthesis. Nucleic Acids Res. 2023 51 7125 7142 7QXO 35916484 The structure of T. forsythia NanH 2022-01-26 2022-12-07 Satur, M.J.,Urbanowicz, P.A.,Spencer, D.I.R.,Rafferty, J.,Stafford, G.P. Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia. Biochem.J. 2022 479 1785 1806 7QY8 35916484 The structure of T. forsythia NanH 2022-01-27 2022-12-07 Satur, M.J.,Urbanowicz, P.A.,Spencer, D.I.R.,Rafferty, J.,Stafford, G.P. Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia. Biochem.J. 2022 479 1785 1806 7QY9 35916484 The structure of T.forsythia NanH with oseltamivir 2022-01-27 2022-12-07 Satur, M.J.,Urbanowicz, P.A.,Spencer, D.I.R.,Rafferty, J.,Stafford, G.P. Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia. Biochem.J. 2022 479 1785 1806 7QYJ 35916484 The structure of T. forsythia NanH 2022-01-28 2022-12-07 Satur, M.J.,Urbanowicz, P.A.,Spencer, D.I.R.,Rafferty, J.,Stafford, G.P. Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia. Biochem.J. 2022 479 1785 1806 7QYP 35916484 The structure of T. forsythia NanH 2022-01-28 2022-12-07 Satur, M.J.,Urbanowicz, P.A.,Spencer, D.I.R.,Rafferty, J.,Stafford, G.P. Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia. Biochem.J. 2022 479 1785 1806 7Z27 36631525 Crystal structure of the SPOC domain of human RBM15 2022-02-25 2022-12-07 Appel, L.M.,Franke, V.,Benedum, J.,Grishkovskaya, I.,Strobl, X.,Polyansky, A.,Ammann, G.,Platzer, S.,Neudolt, A.,Wunder, A.,Walch, L.,Kaiser, S.,Zagrovic, B.,Djinovic-Carugo, K.,Akalin, A.,Slade, D. The SPOC domain is a phosphoserine binding module that bridges transcription machinery with co- and post-transcriptional regulators. Nat Commun 2023 14 166 166 8BD8 36430693 Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 8 2022-10-18 2022-12-07 Palomba, T.,Tassone, G.,Vacca, C.,Bartalucci, M.,Valeri, A.,Pozzi, C.,Cross, S.,Siragusa, L.,Desantis, J. Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci 2022 23 0 0 8BD9 36430693 Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 10 2022-10-18 2022-12-07 Palomba, T.,Tassone, G.,Vacca, C.,Bartalucci, M.,Valeri, A.,Pozzi, C.,Cross, S.,Siragusa, L.,Desantis, J. Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci 2022 23 0 0 8BDY 36430693 Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 9 2022-10-20 2022-12-07 Palomba, T.,Tassone, G.,Vacca, C.,Bartalucci, M.,Valeri, A.,Pozzi, C.,Cross, S.,Siragusa, L.,Desantis, J. Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci 2022 23 0 0 8BSP 36934521 Notum Inhibitor ARUK3006560 2022-11-26 2022-12-14 Atkinson, B.N.,Willis, N.J.,Zhao, Y.,Patel, C.,Frew, S.,Costelloe, K.,Magno, L.,Svensson, F.,Jones, E.Y.,Fish, P.V. 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J.Med.Chem. 2023 66 2918 2945 7QWB CC-Type2-(Ue)4 2022-01-25 2023-02-01 Martin, F.J.O.,Zieleniewski, F.,Dawson, W.M.,Woolfson, D.N. CC-Type2-(Ue)4 To Be Published 0 0 0 0 7QWC CC-Type1-(UbUc)4 2022-01-25 2023-02-01 Martin, F.J.O.,Zieleniewski, F.,Dawson, W.M.,Woolfson, D.N. CC-Type1-(UbUc)4 To Be Published 0 0 0 0 7QWJ Crystal structure of Glc7 phosphatase 2022-01-25 2023-02-01 Bellini, D.,Malhotra, K.,Carminati, M.,Bertolotti, A. Crystal structure of Glc7 phosphatase To Be Published 0 0 0 0 8A1P 36744954 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D 2022-06-01 2023-02-01 Singer, M.R.,Dinh, T.,Levintov, L.,Annamalai, A.S.,Rey, J.S.,Briganti, L.,Cook, N.J.,Pye, V.E.,Taylor, I.A.,Kim, K.,Engelman, A.N.,Kim, B.,Perilla, J.R.,Kvaratskhelia, M.,Cherepanov, P. The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function. Mbio 2023 14 0 0 8A1Q 36744954 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir) 2022-06-01 2023-02-01 Singer, M.R.,Dinh, T.,Levintov, L.,Annamalai, A.S.,Rey, J.S.,Briganti, L.,Cook, N.J.,Pye, V.E.,Taylor, I.A.,Kim, K.,Engelman, A.N.,Kim, B.,Perilla, J.R.,Kvaratskhelia, M.,Cherepanov, P. The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function. Mbio 2023 14 0 0 8C6I 37234743 TMEM2 ectodomain 2023-01-11 2023-02-01 Niu, M.,McGrath, M.,Sammon, D.,Gardner, S.,Morgan, R.M.,Di Maio, A.,Liu, Y.,Bubeck, D.,Hohenester, E. Structure of the transmembrane protein 2 (TMEM2) ectodomain and its apparent lack of hyaluronidase activity. Wellcome Open Res 2023 8 76 76 7FAK 36854028 Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L96 and L-pro 2021-07-06 2023-02-08 Yogavel, M.,Bougdour, A.,Mishra, S.,Malhotra, N.,Chhibber-Goel, J.,Bellini, V.,Harlos, K.,Laleu, B.,Hakimi, M.A.,Sharma, A. Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis. Plos Pathog. 2023 19 0 0 7QXV Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica 2022-01-27 2023-02-08 Barker, P.D.,Keith, A.,Brear, P.,Wales, D. Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica To Be Published 0 0 0 0 7R1M Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein 2022-02-03 2023-02-15 Brear, P.,Schack, S.,Christie, G. Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein"" To Be Published 0 0 0 0 8BFU 37225977 Crystal structure of the apo p110alpha catalytic subunit from homo sapiens 2022-10-26 2023-02-15 Gong, G.Q.,Bilanges, B.,Allsop, B.,Masson, G.R.,Roberton, V.,Askwith, T.,Oxenford, S.,Madsen, R.R.,Conduit, S.E.,Bellini, D.,Fitzek, M.,Collier, M.,Najam, O.,He, Z.,Wahab, B.,McLaughlin, S.H.,Chan, A.W.E.,Feierberg, I.,Madin, A.,Morelli, D.,Bhamra, A.,Vinciauskaite, V.,Anderson, K.E.,Surinova, S.,Pinotsis, N.,Lopez-Guadamillas, E.,Wilcox, M.,Hooper, A.,Patel, C.,Whitehead, M.A.,Bunney, T.D.,Stephens, L.R.,Hawkins, P.T.,Katan, M.,Yellon, D.M.,Davidson, S.M.,Smith, D.M.,Phillips, J.B.,Angell, R.,Williams, R.L.,Vanhaesebroeck, B. A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature 2023 618 159 168 8BGL 36748340 Structure of the dimeric rsCherryRev1.4 2022-10-28 2023-02-15 Bui, T.Y.H.,Dedecker, P.,Van Meervelt, L. An unusual disulfide-linked dimerization in the fluorescent protein rsCherryRev1.4. Acta Crystallogr.,Sect.F 2023 79 38 44 7Q99 37490916 MHC Class I A02 Allele presenting NLSALGIFST, in complex with Mel5 TCR 2021-11-12 2023-02-22 Dolton, G.,Rius, C.,Wall, A.,Szomolay, B.,Bianchi, V.,Galloway, S.A.E.,Hasan, M.S.,Morin, T.,Caillaud, M.E.,Thomas, H.L.,Theaker, S.,Tan, L.R.,Fuller, A.,Topley, K.,Legut, M.,Attaf, M.,Hopkins, J.R.,Behiry, E.,Zabkiewicz, J.,Alvares, C.,Lloyd, A.,Rogers, A.,Henley, P.,Fegan, C.,Ottmann, O.,Man, S.,Crowther, M.D.,Donia, M.,Svane, I.M.,Cole, D.K.,Brown, P.E.,Rizkallah, P.,Sewell, A.K. Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy. Cell 2023 186 3333 0 7Q9A 37490916 MHC Class I A02 Allele presenting LLLGIGILVL, in complex with Mel5 TCR 2021-11-12 2023-02-22 Dolton, G.,Rius, C.,Wall, A.,Szomolay, B.,Bianchi, V.,Galloway, S.A.E.,Hasan, M.S.,Morin, T.,Caillaud, M.E.,Thomas, H.L.,Theaker, S.,Tan, L.R.,Fuller, A.,Topley, K.,Legut, M.,Attaf, M.,Hopkins, J.R.,Behiry, E.,Zabkiewicz, J.,Alvares, C.,Lloyd, A.,Rogers, A.,Henley, P.,Fegan, C.,Ottmann, O.,Man, S.,Crowther, M.D.,Donia, M.,Svane, I.M.,Cole, D.K.,Brown, P.E.,Rizkallah, P.,Sewell, A.K. Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy. Cell 2023 186 3333 0 8AY0 36748525 Crystal Structure of the peptide binding protein DppE from Bacillus subtilis in complex with murein tripeptide 2022-09-01 2023-02-22 Hughes, A.M.,Darby, J.F.,Dodson, E.J.,Wilson, S.J.,Turkenburg, J.P.,Thomas, G.H.,Wilkinson, A.J. Peptide transport in Bacillus subtilis - structure and specificity in the extracellular solute binding proteins OppA and DppE. Microbiology (Reading, Engl.) 2022 168 0 0 8CIS 37866628 The FERM domain of human moesin with two bound peptides identified by phage display 2023-02-10 2023-03-01 Du, Y.,Bradshaw, W.J.,Leisner, T.M.,Annor-Gyamfi, J.K.,Qian, K.,Bashore, F.M.,Sikdar, A.,Nwogbo, F.O.,Ivanov, A.A.,Frye, S.V.,Gileadi, O.,Brennan, P.E.,Levey, A.I.,Axtman, A.D.,Pearce, K.H.,Fu, H.,Katis, V.L. Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem. 2023 299 105382 105382 8A3X 36776386 Imine Reductase from Ensifer adhaerens in complex with NADP+ 2022-06-09 2023-03-08 Gilio, A.K.,Thorpe, T.W.,Heyam, A.,Petchey, M.R.,Pogranyi, B.,France, S.P.,Howard, R.M.,Karmilowicz, M.J.,Lewis, R.,Turner, N.,Grogan, G. A Reductive Aminase Switches to Imine Reductase Mode for a Bulky Amine Substrate. Acs Catalysis 2023 13 1669 1677 8BR9 38075664 Stapled peptide SP24 in complex with humanised RadA mutant HumRadA22 2022-11-22 2023-03-08 Pantelejevs, T.,Zuazua-Villar, P.,Koczy, O.,Counsell, A.J.,Walsh, S.J.,Robertson, N.S.,Spring, D.R.,Downs, J.A.,Hyvonen, M. A recombinant approach for stapled peptide discovery yields inhibitors of the RAD51 recombinase. Chem Sci 2023 14 13915 13923 8C3N 38075664 Stapled peptide SP30 in complex with humanised RadA mutant HumRadA22 2022-12-27 2023-03-08 Pantelejevs, T.,Zuazua-Villar, P.,Koczy, O.,Counsell, A.J.,Walsh, S.J.,Robertson, N.S.,Spring, D.R.,Downs, J.A.,Hyvonen, M. A recombinant approach for stapled peptide discovery yields inhibitors of the RAD51 recombinase. Chem Sci 2023 14 13915 13923 8A1F 36436563 Human PTPRK N-terminal domains MAM-Ig-FN1 2022-06-01 2023-03-15 Hay, I.M.,Shamin, M.,Caroe, E.R.,Mohammed, A.S.A.,Svergun, D.I.,Jeffries, C.M.,Graham, S.C.,Sharpe, H.J.,Deane, J.E. Determinants of receptor tyrosine phosphatase homophilic adhesion: Structural comparison of PTPRK and PTPRM extracellular domains. J.Biol.Chem. 2023 299 102750 102750 7Z5Q Crystal structure of human insulin, crystallised in the presence of macrophage migration inhibitory factor (MIF) and p-Hydroxyphenylpyruvate (HPP) 2022-03-09 2023-03-22 Wahid, A.A.,Kasaar, O.,Ronsse, D.,Smith, K.,Hyland, A.,Staddon, W.,Scrivens, B.,Babarinde, S.O.,Dunphy, R.,Cozier, G.E.,Koumanov, F.,Crennell, S.J.,Williams, R.J.,van den Elsen, J.M.H. Dissociation of Hexameric Insulin Facilitated by Macrophage Migration Inhibitory Factor Indicates a Novel Role in Insulin Signalling To Be Published 0 0 0 0 8C3V 36995936 SARS-CoV-2 Delta-RBD complexed with BA.2-13 Fab and C1 nanobody 2022-12-28 2023-03-22 Dijokaite-Guraliuc, A.,Das, R.,Zhou, D.,Ginn, H.M.,Liu, C.,Duyvesteyn, H.M.E.,Huo, J.,Nutalai, R.,Supasa, P.,Selvaraj, M.,de Silva, T.I.,Plowright, M.,Newman, T.A.H.,Hornsby, H.,Mentzer, A.J.,Skelly, D.,Ritter, T.G.,Temperton, N.,Klenerman, P.,Barnes, E.,Dunachie, S.J.,Roemer, C.,Peacock, T.P.,Paterson, N.G.,Williams, M.A.,Hall, D.R.,Fry, E.E.,Mongkolsapaya, J.,Ren, J.,Stuart, D.I.,Screaton, G.R. Rapid escape of new SARS-CoV-2 Omicron variants from BA.2-directed antibody responses. Cell Rep 2023 42 112271 112271 7Z6P Diels-Alderase AbyU mutant - Y76F 2022-03-14 2023-03-29 Tiwari, K.,Burton, N.M.,Yang, S.,Race, P.R. Structure of Diels-Alderase AbyU mutant Y76F at 1.56 Angstroms resolution. To Be Published 0 0 0 0 7Z9P 37093023 The novel DNA binding mechanism of ridinilazole, a precision Clostridiodes difficile antibiotic 2022-03-21 2023-03-29 Mason, C.S.,Avis, T.,Hu, C.,Nagalingam, N.,Mudaliar, M.,Coward, C.,Begum, K.,Gajewski, K.,Alam, M.J.,Basseres, E.,Moss, S.,Reich, S.,Duperchy, E.,Fox, K.R.,Garey, K.W.,Powell, D.J. The Novel DNA Binding Mechanism of Ridinilazole, a Precision Clostridiodes difficile Antibiotic. Antimicrob.Agents Chemother. 2023 67 0 0 8AE7 36426237 The strucuture of Compound 15 bound to CK2alpha 2022-07-12 2023-03-29 Brear, P.,De Fusco, C.,Atkinson, E.L.,Iegre, J.,Francis-Newton, N.J.,Venkitaraman, A.R.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem 2022 13 1420 1426 8BN6 36877255 Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 2022-11-12 2023-03-29 Durcik, M.,Cotman, A.E.,Toplak, Z.,Mozina, S.,Skok, Z.,Szili, P.E.,Czikkely, M.,Maharramov, E.,Vu, T.H.,Piras, M.V.,Zidar, N.,Ilas, J.,Zega, A.,Trontelj, J.,Pardo, L.A.,Hughes, D.,Huseby, D.,Berruga-Fernandez, T.,Cao, S.,Simoff, I.,Svensson, R.,Korol, S.V.,Jin, Z.,Vicente, F.,Ramos, M.C.,Mundy, J.E.A.,Maxwell, A.,Stevenson, C.E.M.,Lawson, D.M.,Glinghammar, B.,Sjostrom, E.,Bohlin, M.,Oreskar, J.,Alver, S.,Janssen, G.V.,Sterk, G.J.,Kikelj, D.,Pal, C.,Tomasic, T.,Peterlin Masic, L. New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus . J.Med.Chem. 2023 66 3968 3994 7ZLZ 36912255 Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor 2022-04-17 2023-04-05 Katariya, M.M.,Snee, M.,Tunnicliffe, R.B.,Kavanagh, M.E.,Boshoff, H.I.M.,Amadi, C.N.,Levy, C.W.,Munro, A.W.,Abell, C.,Leys, D.,Coyne, A.G.,McLean, K.J. Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry 2023 29 0 0 7ZXD 36912255 Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor 2022-05-20 2023-04-05 Katariya, M.M.,Snee, M.,Tunnicliffe, R.B.,Kavanagh, M.E.,Boshoff, H.I.M.,Amadi, C.N.,Levy, C.W.,Munro, A.W.,Abell, C.,Leys, D.,Coyne, A.G.,McLean, K.J. Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry 2023 29 0 0 8A8T 37952891 Malonyl-CoA reductase from Chloroflexus aurantiacus - C-terminal NADP and malonate bound 2022-06-24 2023-04-05 Kabasakal, B.V.,Cotton, C.A.R.,Murray, J.W. Dynamic lid domain of Chloroflexus aurantiacus Malonyl-CoA reductase controls the reaction. Biochimie 2023 219 12 20 8AEW 37952891 Malonyl-CoA reductase from Chloroflexus aurantiacus - N-terminal Apo 2022-07-13 2023-04-05 Kabasakal, B.V.,Cotton, C.A.R.,Murray, J.W. Dynamic lid domain of Chloroflexus aurantiacus Malonyl-CoA reductase controls the reaction. Biochimie 2023 219 12 20 8AHW 37363078 Structure of DCS-resistant variant D322N of alanine racemase from Mycobacterium tuberculosis 2022-07-22 2023-04-05 de Chiara, C.,Prosser, G.A.,Ogrodowicz, R.,de Carvalho, L.P.S. Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au 2023 3 233 239 8B8H 37363078 Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with DCS 2022-10-04 2023-04-05 de Chiara, C.,Prosser, G.A.,Ogrodowicz, R.,de Carvalho, L.P.S. Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au 2023 3 233 239 7FRZ 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 7 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 7FS2 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 13 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 7FS4 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 16 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 7FS7 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 20 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 7FS8 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 21 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. 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J.Muscle Res.Cell.Motil. 2023 44 255 270 7ZLL 37822503 Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with the 5-[(morpholin-4-yl)methyl]quinolin-8-ol inhibitor 2022-04-15 2023-04-26 Guay, K.P.,Ibba, R.,Kiappes, J.L.,Vasiljevic, S.,Boni, F.,De Benedictis, M.,Zeni, I.,Le Cornu, J.D.,Hensen, M.,Chandran, A.V.,Kantsadi, A.L.,Caputo, A.T.,Blanco Capurro, J.I.,Bayo, Y.,Hill, J.C.,Hudson, K.,Lia, A.,Brun, J.,Withers, S.G.,Marti, M.,Biasini, E.,Santino, A.,De Rosa, M.,Milani, M.,Modenutti, C.P.,Hebert, D.N.,Zitzmann, N.,Roversi, P. A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint. Iscience 2023 26 107919 107919 7ZLN 37816714 Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 11 2022-04-15 2023-04-26 Ramachandran, S.,Makukhin, N.,Haubrich, K.,Nagala, M.,Forrester, B.,Lynch, D.M.,Casement, R.,Testa, A.,Bruno, E.,Gitto, R.,Ciulli, A. Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun 2023 14 6345 6345 7ZLP 37816714 Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 9 2022-04-15 2023-04-26 Ramachandran, S.,Makukhin, N.,Haubrich, K.,Nagala, M.,Forrester, B.,Lynch, D.M.,Casement, R.,Testa, A.,Bruno, E.,Gitto, R.,Ciulli, A. Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun 2023 14 6345 6345 7ZLS 37816714 co-crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13 2022-04-15 2023-04-26 Ramachandran, S.,Makukhin, N.,Haubrich, K.,Nagala, M.,Forrester, B.,Lynch, D.M.,Casement, R.,Testa, A.,Bruno, E.,Gitto, R.,Ciulli, A. Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun 2023 14 6345 6345 8A0M 37277468 Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment 2022-05-29 2023-04-26 Cifuente, J.O.,Schulze, J.,Bethe, A.,Di Domenico, V.,Litschko, C.,Budde, I.,Eidenberger, L.,Thiesler, H.,Ramon Roth, I.,Berger, M.,Claus, H.,D'Angelo, C.,Marina, A.,Gerardy-Schahn, R.,Schubert, M.,Guerin, M.E.,Fiebig, T. A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol. 2023 19 865 877 8A0M 37277468 Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment 2022-05-29 2023-04-26 Cifuente, J.O.,Schulze, J.,Bethe, A.,Di Domenico, V.,Litschko, C.,Budde, I.,Eidenberger, L.,Thiesler, H.,Ramon Roth, I.,Berger, M.,Claus, H.,D'Angelo, C.,Marina, A.,Gerardy-Schahn, R.,Schubert, M.,Guerin, M.E.,Fiebig, T. A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol. 2023 19 865 877 8A4M 36450011 Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061) 2022-06-13 2023-04-26 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 8C8C 37252102 Crystal Structure of Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (PI5P4Ka) bound to an inhibitor 2023-01-19 2023-04-26 Willems, H.M.G.,Edwards, S.,Boffey, H.K.,Chawner, S.J.,Green, C.,Romero, T.,Winpenny, D.,Skidmore, J.,Clarke, J.H.,Andrews, S.P. Identification of ARUK2002821 as an isoform-selective PI5P4K alpha inhibitor. Rsc Med Chem 2023 14 934 946 8G6A 37086179 Wildtype PTP1b in complex with DES6016 2023-02-14 2023-04-26 Greisman, J.B.,Willmore, L.,Yeh, C.Y.,Giordanetto, F.,Shahamadtar, S.,Nisonoff, H.,Maragakis, P.,Shaw, D.E. Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model. 2023 63 2644 2650 8B3K 37088134 Crystal structure of human Plexin-B1 (20-535) in the unbound state 2022-09-16 2023-05-03 Cowan, R.,Trokter, M.,Oleksy, A.,Fedorova, M.,Sawmynaden, K.,Worzfeld, T.,Offermanns, S.,Matthews, D.,Carr, M.D.,Hall, G. Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling. J.Biol.Chem. 2023 299 104740 104740 7ZPZ Crystal structure of Pizza6-TSR-TSH with Silicotungstic Acid (STA) polyoxometalate 2022-04-29 2023-05-10 Wouters, S.,Kamata, K.,Takahashi, K.,Vandebroek, L.,Parac-Vogt, T.N.,Tame, J.R.H.,Voet, A.R.D. Mutational study of a symmetry matched protein-polyoxometalate interface To be published 0 0 0 0 7ZQ2 Crystal structure of Pizza6-RSH-TSH with Silicotungstic Acid (STA) polyoxometalate 2022-04-29 2023-05-10 Wouters, S.,Kamata, K.,Takahashi, K.,Vandebroek, L.,Parac-Vogt, T.N.,Tame, J.R.H.,Voet, A.R.D. Mutational study of a symmetry matched protein-polyoxometalate interface To be published 0 0 0 0 7ZQG Crystal structure of Pizza6-KSH-TSH with Silicotungstic Acid (STA) polyoxometalate 2022-04-29 2023-05-10 Wouters, S.,Kamata, K.,Takahashi, K.,Vandebroek, L.,Parac-Vogt, T.N.,Tame, J.R.H.,Voet, A.R.D. Mutational study of a symmetry matched protein-polyoxometalate interface To be published 0 0 0 0 7ZQZ 37100286 F61V Cytochrome c prime beta from Methylococcus capsulatus (Bath): NO complex 2022-05-03 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZRW 37100286 F61V Cytochrome c prime beta from Methylococcus capsulatus (Bath) 2022-05-05 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZRX 37100286 F61V Cytochrome c prime beta from Methylococcus capsulatus (Bath) Chemically Reduced Ferrous State 2022-05-05 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZS4 37100286 F32V Cytochrome c prime beta from Methylococcus capsulatus (Bath) 2022-05-06 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZSV 37100286 F32V Cytochrome c prime beta from Methylococcus capsulatus (Bath) Chemically Reduced Ferrous Form 2022-05-09 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZSW 37100286 F32V Cytochrome c prime beta from Methylococcus capsulatus (Bath): NO Complex 2022-05-09 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZSX 37100286 F32V Cytochrome c prime beta from Methylococcus capsulatus (Bath): CO Complex 2022-05-09 2023-05-17 Adams, H.R.,Svistunenko, D.A.,Wilson, M.T.,Fujii, S.,Strange, R.W.,Hardy, Z.A.,Vazquez, P.A.,Dabritz, T.,Streblow, G.J.,Andrew, C.R.,Hough, M.A. A heme pocket aromatic quadrupole modulates gas binding to cytochrome c'-beta : Implications for NO sensors. J.Biol.Chem. 2023 299 104742 104742 7ZUC 37490916 Human Major Histocompatibility Complex A2 allele presenting LLLGIGILV 2022-05-12 2023-05-24 Dolton, G.,Rius, C.,Wall, A.,Szomolay, B.,Bianchi, V.,Galloway, S.A.E.,Hasan, M.S.,Morin, T.,Caillaud, M.E.,Thomas, H.L.,Theaker, S.,Tan, L.R.,Fuller, A.,Topley, K.,Legut, M.,Attaf, M.,Hopkins, J.R.,Behiry, E.,Zabkiewicz, J.,Alvares, C.,Lloyd, A.,Rogers, A.,Henley, P.,Fegan, C.,Ottmann, O.,Man, S.,Crowther, M.D.,Donia, M.,Svane, I.M.,Cole, D.K.,Brown, P.E.,Rizkallah, P.,Sewell, A.K. Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy. Cell 2023 186 3333 0 8AHN 37322112 Sin Nombre virus Gn in complex with Fab SNV-42 2022-07-22 2023-05-24 Stass, R.,Engdahl, T.B.,Chapman, N.S.,Wolters, R.M.,Handal, L.S.,Diaz, S.M.,Crowe Jr., J.E.,Bowden, T.A. Mechanistic basis for potent neutralization of Sin Nombre hantavirus by a human monoclonal antibody. Nat Microbiol 2023 8 1293 1303 8AR6 37199504 Structure of Delta 57-NCOA7 in space group P41212 2022-08-15 2023-05-24 Mikolajek, H.,Sanchez-Weatherby, J.,Sandy, J.,Gildea, R.J.,Campeotto, I.,Cheruvara, H.,Clarke, J.D.,Foster, T.,Fujii, S.,Paulsen, I.T.,Shah, B.S.,Hough, M.A. Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi. Iucrj 2023 10 420 429 8BS8 37199504 Bovine naive ultralong antibody AbD08 collected at 100K 2022-11-24 2023-05-24 Mikolajek, H.,Sanchez-Weatherby, J.,Sandy, J.,Gildea, R.J.,Campeotto, I.,Cheruvara, H.,Clarke, J.D.,Foster, T.,Fujii, S.,Paulsen, I.T.,Shah, B.S.,Hough, M.A. Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi. Iucrj 2023 10 420 429 7ZWG 37904048 The Crystal structure of RO4493940 bound to CK2alpha 2022-05-19 2023-05-31 Reinecke, M.,Brear, P.,Vornholz, L.,Berger, B.T.,Seefried, F.,Wilhelm, S.,Samaras, P.,Gyenis, L.,Litchfield, D.W.,Medard, G.,Muller, S.,Ruland, J.,Hyvonen, M.,Wilhelm, M.,Kuster, B. Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol. 2023 0 0 0 8CDF Structure of glutarate hydroxylase (GlaH) from Escherichia coli at a resolution of 1.8 angstrom obtained as a contaminant during routine use of E. coli as an expression host 2023-01-30 2023-05-31 Adeyeye, A.A.,Schubert, W. Structure of glutarate hydroxylase (GlaH) from Escherichia coli at a resolution of 1.8 angstrom obtained as a contaminant during routine use of E. coli as an expression host To Be Published 0 0 0 0 8BCS 37224449 X-ray crystal structure of a de novo designed helix-loop-helix homodimer in an anti arrangement, CC-HP1.0 2022-10-17 2023-06-07 Smith, A.J.,Naudin, E.A.,Edgell, C.L.,Baker, E.G.,Mylemans, B.,FitzPatrick, L.,Herman, A.,Rice, H.M.,Andrews, D.M.,Tigue, N.,Woolfson, D.N.,Savery, N.J. Design and Selection of Heterodimerizing Helical Hairpins for Synthetic Biology. Acs Synth Biol 2023 12 1845 1858 8BCT 37224449 X-ray crystal structure of a de novo selected helix-loop-helix heterodimer in a syn arrangement, 26alpha/26beta 2022-10-17 2023-06-07 Smith, A.J.,Naudin, E.A.,Edgell, C.L.,Baker, E.G.,Mylemans, B.,FitzPatrick, L.,Herman, A.,Rice, H.M.,Andrews, D.M.,Tigue, N.,Woolfson, D.N.,Savery, N.J. Design and Selection of Heterodimerizing Helical Hairpins for Synthetic Biology. Acs Synth Biol 2023 12 1845 1858 8CBR 37310224 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BDM-2 2023-01-25 2023-06-07 Bonnard, D.,Le Rouzic, E.,Singer, M.R.,Yu, Z.,Le Strat, F.,Batisse, C.,Batisse, J.,Amadori, C.,Chasset, S.,Pye, V.E.,Emiliani, S.,Ledoussal, B.,Ruff, M.,Moreau, F.,Cherepanov, P.,Benarous, R. Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother. 2023 67 0 0 8CBS 37310224 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871 2023-01-25 2023-06-07 Bonnard, D.,Le Rouzic, E.,Singer, M.R.,Yu, Z.,Le Strat, F.,Batisse, C.,Batisse, J.,Amadori, C.,Chasset, S.,Pye, V.E.,Emiliani, S.,Ledoussal, B.,Ruff, M.,Moreau, F.,Cherepanov, P.,Benarous, R. Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother. 2023 67 0 0 8CBT 37310224 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872 2023-01-25 2023-06-07 Bonnard, D.,Le Rouzic, E.,Singer, M.R.,Yu, Z.,Le Strat, F.,Batisse, C.,Batisse, J.,Amadori, C.,Chasset, S.,Pye, V.E.,Emiliani, S.,Ledoussal, B.,Ruff, M.,Moreau, F.,Cherepanov, P.,Benarous, R. Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother. 2023 67 0 0 8CBU 37310224 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT884 2023-01-25 2023-06-07 Bonnard, D.,Le Rouzic, E.,Singer, M.R.,Yu, Z.,Le Strat, F.,Batisse, C.,Batisse, J.,Amadori, C.,Chasset, S.,Pye, V.E.,Emiliani, S.,Ledoussal, B.,Ruff, M.,Moreau, F.,Cherepanov, P.,Benarous, R. Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother. 2023 67 0 0 8CBV 37310224 HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT916 2023-01-25 2023-06-07 Bonnard, D.,Le Rouzic, E.,Singer, M.R.,Yu, Z.,Le Strat, F.,Batisse, C.,Batisse, J.,Amadori, C.,Chasset, S.,Pye, V.E.,Emiliani, S.,Ledoussal, B.,Ruff, M.,Moreau, F.,Cherepanov, P.,Benarous, R. Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother. 2023 67 0 0 7ZZX 37428844 Crystal structure of Candida auris DHFR in apo form 2022-05-26 2023-06-14 Kirkman, T.,Sketcher, A.,de Morais Barroso, V.,Ishida, K.,Tosin, M.,Dias, M.V.B. Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris. Acta Crystallogr D Struct Biol 2023 79 735 745 8A0N Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH 2022-05-29 2023-06-14 Kirkman, T.K.,Dias, M.V.B. Crystal structure of candida auris dihydrofolate reductase To Be Published 0 0 0 0 8A0Z Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and pyrimethamine 2022-05-30 2023-06-14 Kirkman, T.K.,Dias, M.V.B. Crystal structure of candida auris To Be Published 0 0 0 0 8BI2 37270074 Syk kinase domain in complex with macrocyclic inhibitor 20a 2022-11-01 2023-06-14 Grimster, N.P.,Gingipalli, L.,Balazs, A.,Barlaam, B.,Boiko, S.,Boyd, S.,Dry, H.,Goldberg, F.W.,Ikeda, T.,Johnson, T.,Kawatkar, S.,Kemmitt, P.,Lamont, S.,Lorthioir, O.,Mfuh, A.,Patel, J.,Pike, A.,Read, J.,Romero, R.,Sarkar, U.,Sha, L.,Simpson, I.,Song, K.,Su, Q.,Wang, H.,Watson, D.,Wu, A.,Zehnder, T.E.,Zheng, X.,Li, S.,Dong, Z.,Yang, D.,Song, Y.,Wang, P.,Liu, X.,Dowling, J.E.,Edmondson, S.D. Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors. Bioorg.Med.Chem.Lett. 2023 91 129352 129352 8C0J 37276423 Structure of AmiB enzymatic domain bound to the EnvC LytM domain 2022-12-17 2023-06-14 Cook, J.,Baverstock, T.C.,McAndrew, M.B.L.,Roper, D.I.,Stansfeld, P.J.,Crow, A. Activator-induced conformational changes regulate division-associated peptidoglycan amidases. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8CI9 Deoxypodophyllotoxin Synthase in complex with Tris 2023-02-09 2023-06-14 Ingold, Z.,Grogan, G.,Lichman, B.R. Structure and mutation of deoxypodophyllotoxin synthase (DPS) from Podophyllum hexandrum Front Catal 2023 3 0 0 8CIE 37084253 Crystal structure of the human CDKL5 kinase domain with compound YL-354 2023-02-09 2023-06-14 Ong, H.W.,Liang, Y.,Richardson, W.,Lowry, E.R.,Wells, C.I.,Chen, X.,Silvestre, M.,Dempster, K.,Silvaroli, J.A.,Smith, J.L.,Wichterle, H.,Pabla, N.S.,Ultanir, S.K.,Bullock, A.N.,Drewry, D.H.,Axtman, A.D. Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective. Acs Chem Neurosci 2023 14 1672 1685 7ZNS 37286596 Inactive D62N mutant of BT1760 Endo-acting levanase from Bacteroides thetaiotaomicron VPI-5482 2022-04-21 2023-06-21 White, J.B.R.,Silale, A.,Feasey, M.,Heunis, T.,Zhu, Y.,Zheng, H.,Gajbhiye, A.,Firbank, S.,Basle, A.,Trost, M.,Bolam, D.N.,van den Berg, B.,Ranson, N.A. Outer membrane utilisomes mediate glycan uptake in gut Bacteroidetes. Nature 2023 618 583 589 8AIL 37376646 Bacillus phage VMY22 p56 in complex with Bacillus weidmannii Ung 2022-07-26 2023-06-21 Muselmani, W.,Kashif-Khan, N.,Bagneris, C.,Santangelo, R.,Williams, M.A.,Savva, R. A Multimodal Approach towards Genomic Identification of Protein Inhibitors of Uracil-DNA Glycosylase. Viruses 2023 15 0 0 8AIM 37376646 Ugi-2 SAUNG complex 2022-07-26 2023-06-21 Muselmani, W.,Kashif-Khan, N.,Bagneris, C.,Santangelo, R.,Williams, M.A.,Savva, R. A Multimodal Approach towards Genomic Identification of Protein Inhibitors of Uracil-DNA Glycosylase. Viruses 2023 15 0 0 8OF7 37305956 Cyc15 Diels Alderase 2023-03-14 2023-06-21 Zorn, K.,Back, C.R.,Barringer, R.,Chadimova, V.,Manzo-Ruiz, M.,Mbatha, S.Z.,Mobarec, J.C.,Williams, S.E.,van der Kamp, M.W.,Race, P.R.,Willis, C.L.,Hayes, M.A. Interrogation of an Enzyme Library Reveals the Catalytic Plasticity of Naturally Evolved [4+2] Cyclases. Chembiochem 2023 24 0 0 8OWI Crystal structure of the corona-targeting domain of CENP-E 2023-04-28 2023-06-21 Legal, T.,Davies, O.R.,Welburn, J.P.I. Crystal structure of the corona-targeting domain of CENP-E To Be Published 0 0 0 0 7Z8O 37328472 Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide 2022-03-18 2023-06-28 Gaynor, K.U.,Vaysburd, M.,Harman, M.A.J.,Albecka, A.,Jeffrey, P.,Beswick, P.,Papa, G.,Chen, L.,Mallery, D.,McGuinness, B.,Van Rietschoten, K.,Stanway, S.,Brear, P.,Lulla, A.,Ciazynska, K.,Chang, V.T.,Sharp, J.,Neary, M.,Box, H.,Herriott, J.,Kijak, E.,Tatham, L.,Bentley, E.G.,Sharma, P.,Kirby, A.,Han, X.,Stewart, J.P.,Owen, A.,Briggs, J.A.G.,Hyvonen, M.,Skynner, M.J.,James, L.C. Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun 2023 14 3583 3583 7ZT2 37382893 Structure of E8 TCR in complex with human MR1 bound to 5-OP-RU 2022-05-09 2023-06-28 Chancellor, A.,Alan Simmons, R.,Khanolkar, R.C.,Nosi, V.,Beshirova, A.,Berloffa, G.,Colombo, R.,Karuppiah, V.,Pentier, J.M.,Tubb, V.,Ghadbane, H.,Suckling, R.J.,Page, K.,Crean, R.M.,Vacchini, A.,De Gregorio, C.,Schaefer, V.,Constantin, D.,Gligoris, T.,Lloyd, A.,Hock, M.,Srikannathasan, V.,Robinson, R.A.,Besra, G.S.,van der Kamp, M.W.,Mori, L.,Calogero, R.,Cole, D.K.,De Libero, G.,Lepore, M. Promiscuous recognition of MR1 drives self-reactive mucosal-associated invariant T cell responses. J.Exp.Med. 2023 220 0 0 8AAA 37328472 Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide 2022-06-30 2023-06-28 Gaynor, K.U.,Vaysburd, M.,Harman, M.A.J.,Albecka, A.,Jeffrey, P.,Beswick, P.,Papa, G.,Chen, L.,Mallery, D.,McGuinness, B.,Van Rietschoten, K.,Stanway, S.,Brear, P.,Lulla, A.,Ciazynska, K.,Chang, V.T.,Sharp, J.,Neary, M.,Box, H.,Herriott, J.,Kijak, E.,Tatham, L.,Bentley, E.G.,Sharma, P.,Kirby, A.,Han, X.,Stewart, J.P.,Owen, A.,Briggs, J.A.G.,Hyvonen, M.,Skynner, M.J.,James, L.C. Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun 2023 14 3583 3583 8A91 Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment 2022-06-27 2023-07-05 Snee, M. Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment To Be Published 0 0 0 0 8OUU 37343272 Crystal structure of D1228V c-MET bound by compound 29 2023-04-24 2023-07-05 Michaelides, I.N.,Collie, G.W.,Borjesson, U.,Vasalou, C.,Alkhatib, O.,Barlind, L.,Cheung, T.,Dale, I.L.,Embrey, K.J.,Hennessy, E.J.,Khurana, P.,Koh, C.M.,Lamb, M.L.,Liu, J.,Moss, T.A.,O'Neill, D.J.,Phillips, C.,Shaw, J.,Snijder, A.,Storer, R.I.,Stubbs, C.J.,Han, F.,Li, C.,Qiao, J.,Sun, D.Q.,Wang, J.,Wang, P.,Yang, W. Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem. 2023 66 8782 8807 8OUV 37343272 Crystal structure of D1228V c-MET bound by compound 15 2023-04-24 2023-07-05 Michaelides, I.N.,Collie, G.W.,Borjesson, U.,Vasalou, C.,Alkhatib, O.,Barlind, L.,Cheung, T.,Dale, I.L.,Embrey, K.J.,Hennessy, E.J.,Khurana, P.,Koh, C.M.,Lamb, M.L.,Liu, J.,Moss, T.A.,O'Neill, D.J.,Phillips, C.,Shaw, J.,Snijder, A.,Storer, R.I.,Stubbs, C.J.,Han, F.,Li, C.,Qiao, J.,Sun, D.Q.,Wang, J.,Wang, P.,Yang, W. Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem. 2023 66 8782 8807 8OWG 37343272 Crystal structure of D1228V c-MET bound by compound 2 2023-04-27 2023-07-05 Michaelides, I.N.,Collie, G.W.,Borjesson, U.,Vasalou, C.,Alkhatib, O.,Barlind, L.,Cheung, T.,Dale, I.L.,Embrey, K.J.,Hennessy, E.J.,Khurana, P.,Koh, C.M.,Lamb, M.L.,Liu, J.,Moss, T.A.,O'Neill, D.J.,Phillips, C.,Shaw, J.,Snijder, A.,Storer, R.I.,Stubbs, C.J.,Han, F.,Li, C.,Qiao, J.,Sun, D.Q.,Wang, J.,Wang, P.,Yang, W. Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem. 2023 66 8782 8807 8PFC 38039272 Crystal structure of binary complex between Aster yellows witches'-broom phytoplasma effector SAP05 and the zinc finger domain of SPL5 from Arabidopsis thaliana 2023-06-15 2023-07-05 Liu, Q.,Maqbool, A.,Mirkin, F.G.,Singh, Y.,Stevenson, C.E.M.,Lawson, D.M.,Kamoun, S.,Huang, W.,Hogenhout, S.A. Bimodular architecture of bacterial effector SAP05 that drives ubiquitin-independent targeted protein degradation. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8PFD 38039272 Crystal structure of binary complex between Aster yellows witches'-broom phytoplasma effector SAP05 and the von Willebrand Factor Type A domain of the proteasomal ubiquitin receptor Rpn10 from Arabidopsis thaliana 2023-06-15 2023-07-05 Liu, Q.,Maqbool, A.,Mirkin, F.G.,Singh, Y.,Stevenson, C.E.M.,Lawson, D.M.,Kamoun, S.,Huang, W.,Hogenhout, S.A. Bimodular architecture of bacterial effector SAP05 that drives ubiquitin-independent targeted protein degradation. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8A9P Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment 2022-06-29 2023-07-12 Snee, M.,Katariya, M. Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment To Be Published 0 0 0 0 8AC9 37386135 Structure of Pseudomonas aeruginosa aminopeptidase, PaAP_T 2022-07-05 2023-07-12 Harding, C.J.,Bischoff, M.,Bergkessel, M.,Czekster, C.M. An anti-biofilm cyclic peptide targets a secreted aminopeptidase from P. aeruginosa. Nat.Chem.Biol. 2023 19 1158 1166 8ACG 37386135 Structure of Pseudomonas aeruginosa aminopeptidase, PaAP_T E340A mutant 2022-07-05 2023-07-12 Harding, C.J.,Bischoff, M.,Bergkessel, M.,Czekster, C.M. An anti-biofilm cyclic peptide targets a secreted aminopeptidase from P. aeruginosa. Nat.Chem.Biol. 2023 19 1158 1166 8ACK 37386135 Structure of Pseudomonas aeruginosa aminopeptidase, PaAP 2022-07-05 2023-07-12 Harding, C.J.,Bischoff, M.,Bergkessel, M.,Czekster, C.M. An anti-biofilm cyclic peptide targets a secreted aminopeptidase from P. aeruginosa. Nat.Chem.Biol. 2023 19 1158 1166 8ACR 37386135 Structure of Pseudomonas aeruginosa aminopeptidase, PaAP 2022-07-06 2023-07-12 Harding, C.J.,Bischoff, M.,Bergkessel, M.,Czekster, C.M. An anti-biofilm cyclic peptide targets a secreted aminopeptidase from P. aeruginosa. Nat.Chem.Biol. 2023 19 1158 1166 8B78 37395055 KRasG12C ligand complex 2022-09-29 2023-07-12 Kettle, J.G.,Bagal, S.K.,Barratt, D.,Bodnarchuk, M.S.,Boyd, S.,Braybrooke, E.,Breed, J.,Cassar, D.J.,Cosulich, S.,Davies, M.,Davies, N.L.,Deng, C.,Eatherton, A.,Evans, L.,Feron, L.J.,Fillery, S.,Gleave, E.S.,Goldberg, F.W.,Cortes Gonzalez, M.A.,Guerot, C.,Haider, A.,Harlfinger, S.,Howells, R.,Jackson, A.,Johnstrom, P.,Kemmitt, P.D.,Koers, A.,Kondrashov, M.,Lamont, G.M.,Lamont, S.,Lewis, H.J.,Liu, L.,Mylrea, M.,Nash, S.,Niedbala, M.J.,Peter, A.,Phillips, C.,Pike, K.,Raubo, P.,Robb, G.R.,Ross, S.,Sanders, M.G.,Schou, M.,Simpson, I.,Steward, O. Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem. 2023 66 9147 9160 8AU0 37416798 Crystal structure of the a1 luminal coiled-coil domain of SUN1 2022-08-24 2023-07-19 Gurusaran, M.,Biemans, J.J.,Wood, C.W.,Davies, O.R. Molecular insights into LINC complex architecture through the crystal structure of a luminal trimeric coiled-coil domain of SUN1. Front Cell Dev Biol 2023 11 1144277 1144277 8B2G 37428847 SH3-like domain from Penicillium virgatum muramidase 2022-09-13 2023-07-19 Moroz, O.V.,Blagova, E.,Lebedev, A.A.,Skov, L.K.,Pache, R.A.,Schnorr, K.M.,Kiemer, L.,Friis, E.P.,Nymand-Grarup, S.,Ming, L.,Ye, L.,Klausen, M.,Cohn, M.T.,Schmidt, E.G.W.,Davies, G.J.,Wilson, K.S. Module walking using an SH3-like cell-wall-binding domain leads to a new GH184 family of muramidases. Acta Crystallogr D Struct Biol 2023 79 706 720 8B2S 37428847 GH24 family muramidase from Trichophaea saccata with an SH3-like cell wall binding domain 2022-09-14 2023-07-19 Moroz, O.V.,Blagova, E.,Lebedev, A.A.,Skov, L.K.,Pache, R.A.,Schnorr, K.M.,Kiemer, L.,Friis, E.P.,Nymand-Grarup, S.,Ming, L.,Ye, L.,Klausen, M.,Cohn, M.T.,Schmidt, E.G.W.,Davies, G.J.,Wilson, K.S. Module walking using an SH3-like cell-wall-binding domain leads to a new GH184 family of muramidases. Acta Crystallogr D Struct Biol 2023 79 706 720 8BXT 38081970 Structure of StayGold 2022-12-09 2023-07-19 Ivorra-Molla, E.,Akhuli, D.,McAndrew, M.B.L.,Scott, W.,Kumar, L.,Palani, S.,Mishima, M.,Crow, A.,Balasubramanian, M.K. A monomeric StayGold fluorescent protein. Nat.Biotechnol. 2023 0 0 0 8C4A 37014051 Structural and interactional insights into the glideosome-associated connector from Toxoplasma gondii 2023-01-03 2023-07-19 Kumar, A.,Vadas, O.,Dos Santos Pacheco, N.,Zhang, X.,Chao, K.,Darvill, N.,Rasmussen, H.O.,Xu, Y.,Lin, G.M.,Stylianou, F.A.,Pedersen, J.S.,Rouse, S.L.,Morgan, M.L.,Soldati-Favre, D.,Matthews, S. Structural and regulatory insights into the glideosome-associated connector from Toxoplasma gondii. Elife 2023 12 0 0 8OIZ 37418539 Crystal structure of human CRBN-DDB1 in complex with Pomalidomide 2023-03-23 2023-07-19 Bouguenina, H.,Scarpino, A.,O'Hanlon, J.A.,Warne, J.,Wang, H.Z.,Wah Hak, L.C.,Sadok, A.,McAndrew, P.C.,Stubbs, M.,Pierrat, O.A.,Hahner, T.,Cabry, M.P.,Le Bihan, Y.V.,Mitsopoulos, C.,Sialana, F.J.,Roumeliotis, T.I.,Burke, R.,van Montfort, R.L.M.,Choudhari, J.,Chopra, R.,Caldwell, J.J.,Collins, I. A Degron Blocking Strategy Towards Improved CRL4 CRBN Recruiting PROTAC Selectivity. Chembiochem 2023 24 0 0 8PQ7 37921637 The Potato Late Blight pathogen (Phytophthora infestans) effector protein Pi04134 in complex with potato protein phosphatase type 1c (PP1c). 2023-07-10 2023-07-19 Bentham, A.R.,Wang, W.,Trusch, F.,Varden, F.A.,Birch, P.R.J.,Banfield, M.J. The WY Domain of an RxLr Effector Drives Interactions with a Host Target Phosphatase to Mimic Host Regulatory Proteins and Promote Phytophthora infestans Infection. Mol.Plant Microbe Interact. 2024 37 239 249 8ARL 37709739 Plasmodium vivax PVP01_0000100 TRAg domain 2022-08-17 2023-07-26 Kundu, P.,Naskar, D.,McKie, S.J.,Dass, S.,Kanjee, U.,Introini, V.,Ferreira, M.U.,Cicuta, P.,Duraisingh, M.,Deane, J.E.,Rayner, J.C. The structure of a Plasmodium vivax Tryptophan Rich Antigen domain suggests a lipid binding function for a pan-Plasmodium multi-gene family. Nat Commun 2023 14 5703 5703 8CMB 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Spike peptide S486-505 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMC 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Spike peptide S511-530 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMD 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Spike peptide S761-775 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CME 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Membrane peptide M176-190 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMF 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp3 epitope (orf1ab)1350-1364 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMG 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp14 peptide (orf1ab)6420-6434 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMH 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Omicron (BA.1) Spike peptide S486-505 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8CMI 37471227 Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Omicron (BA.1) Spike peptide S761-775 2023-02-19 2023-07-26 Chen, Y.,Mason, G.H.,Scourfield, D.O.,Greenshields-Watson, A.,Haigh, T.A.,Sewell, A.K.,Long, H.M.,Gallimore, A.M.,Rizkallah, P.,MacLachlan, B.J.,Godkin, A. Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep 2023 42 112827 112827 8OUR 37436942 CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 2023-04-24 2023-07-26 Le, K.,Soth, M.J.,Cross, J.B.,Liu, G.,Ray, W.J.,Ma, J.,Goodwani, S.G.,Acton, P.J.,Buggia-Prevot, V.,Akkermans, O.,Barker, J.,Conner, M.L.,Jiang, Y.,Liu, Z.,McEwan, P.,Warner-Schmidt, J.,Xu, A.,Zebisch, M.,Heijnen, C.J.,Abrahams, B.,Jones, P. Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem. 2023 66 9954 9971 8AN5 37591829 MenAT1 toxin-antitoxin complex (rv0078a-rv0078b) from Mycobacterium tuberculosis H37Rv 2022-08-04 2023-08-02 Xu, X.,Usher, B.,Gutierrez, C.,Barriot, R.,Arrowsmith, T.J.,Han, X.,Redder, P.,Neyrolles, O.,Blower, T.R.,Genevaux, P. MenT nucleotidyltransferase toxins extend tRNA acceptor stems and can be inhibited by asymmetrical antitoxin binding. Nat Commun 2023 14 4644 4644 8AV5 Glycosylated PaDa-I mutant of Unspecific Peroxygenase from Agrocybe aegerita 2022-08-26 2023-08-02 Mielke, T.F.,Grogan, G. Glycosylated PaDa-I mutant of Unspecific Peroxygenase from Agrocybe aegerita To Be Published 0 0 0 0 8CKF 37874862 Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand 2023-02-15 2023-08-02 Thomas, A.M.,Serafini, M.,Grant, E.K.,Coombs, E.A.J.,Bluck, J.P.,Schiedel, M.,McDonough, M.A.,Reynolds, J.K.,Lee, B.,Platt, M.,Sharlandjieva, V.,Biggin, P.C.,Duarte, F.,Milne, T.A.,Bush, J.T.,Conway, S.J. Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation. Acs Chem.Biol. 2023 18 2405 2417 8CRH 37428844 Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil 2023-03-08 2023-08-02 Kirkman, T.,Sketcher, A.,de Morais Barroso, V.,Ishida, K.,Tosin, M.,Dias, M.V.B. Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris. Acta Crystallogr D Struct Biol 2023 79 735 745 8OIC 37482279 Trichomonas vaginalis riboside hydrolase (His-tagged) 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 8CCR 37487099 Crystal structure of the T19D mutant of the de novo diheme binding 4D2 2023-01-27 2023-08-09 Hutchins, G.H.,Noble, C.E.M.,Bunzel, H.A.,Williams, C.,Dubiel, P.,Yadav, S.K.N.,Molinaro, P.M.,Barringer, R.,Blackburn, H.,Hardy, B.J.,Parnell, A.E.,Landau, C.,Race, P.R.,Oliver, T.A.A.,Koder, R.L.,Crump, M.P.,Schaffitzel, C.,Oliveira, A.S.F.,Mulholland, A.J.,Anderson, J.L.R. An expandable, modular de novo protein platform for precision redox engineering. Proc.Natl.Acad.Sci.USA 2023 120 0 0 7YOP Spiroplasma melliferum FtsZ bound to GMPPNP 2022-08-01 2023-08-16 Chakraborty, J.,Pananghat, G. Structural basis of kinetic polarity of FtsZ from a cell wall-less bacterium Spiroplasma To Be Published 0 0 0 0 7YSZ Spiroplasma melliferum FtsZ bound to GDP 2022-08-13 2023-08-16 Chakraborty, J.,Pananghat, G. Structural basis of kinetic polarity of FtsZ from a cell wall less bacterium Spiroplasma To Be Published 0 0 0 0 8AE8 Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment 2022-07-12 2023-08-16 Snee, M.,Katariya, M. Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment To Be Published 0 0 0 0 8AGM Limonene epoxide low pH soak of epoxide hydrolase from metagenomic source ch65 2022-07-20 2023-08-16 Isupov, M.N.,De Rose, S.A.,Mitchell, D.,Littlechild, J.A.,Parker, E.,Ferrandi, E.,Guazzelli, E.,Monti, D. Complexes of epoxide hydrolase from metagenomic source ch65 To Be Published 0 0 0 0 8AGN Cyclohexane epoxide low pH soak of epoxide hydrolase from metagenomic source ch65 2022-07-20 2023-08-16 Isupov, M.N.,De Rose, S.A.,Mitchell, D.,Littlechild, J.A.,Parker, E.,Ferrandi, E.,Guazzelli, E.,Monti, D. Complexes of epoxide hydrolase from metagenomic source ch65 To Be Published 0 0 0 0 8AIH 37544558 Crystal Structure of Enterococcus faecium Nicotinate Nucleotide Adenylyltransferase at 1.9 Angstroms Resolution 2022-07-26 2023-08-16 Jeje, O.,Pandian, R.,Sayed, Y.,Achilonu, I. Obtaining high yield recombinant Enterococcus faecium nicotinate nucleotide adenylyltransferase for X-ray crystallography and biophysical studies. Int.J.Biol.Macromol. 2023 250 126066 126066 8AII 37544558 High Resolution Crystal Structure of Enterococcus faecium Nicotinate Nucleotide Adenylyltransferase Complexed with Adenine 2022-07-26 2023-08-16 Jeje, O.,Pandian, R.,Sayed, Y.,Achilonu, I. Obtaining high yield recombinant Enterococcus faecium nicotinate nucleotide adenylyltransferase for X-ray crystallography and biophysical studies. Int.J.Biol.Macromol. 2023 250 126066 126066 8AN0 Endo-D-arabinofuranase AraH2 from Mycobacterium tuberculosis 2022-08-04 2023-08-16 Moynihan, P.J.,Benedict, S. Endo-D-arabinofuranase AraH2 from Mycobacterium tuberculosis To Be Published 0 0 0 0 8C33 37604813 Anaerobic light exposed 2.25 Angstrom crystal structure of cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH 2022-12-23 2023-08-16 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 8C37 37604813 An intermediate light exposed 2.15 Angstrom crystal structure of H132A variant of cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under anaerobic conditions 2022-12-23 2023-08-16 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 7R5I High resolution Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein 2022-02-10 2023-08-23 Brear, P.,Schack, S.,Christie, G. Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein"" To Be Published 0 0 0 0 8B69 37833074 Heterotetramer of K-Ras4B(G12V) and Rgl2(RBD) 2022-09-26 2023-08-23 Tariq, M.,Ikeya, T.,Togashi, N.,Fairall, L.,Kamei, S.,Mayooramurugan, S.,Abbott, L.R.,Hasan, A.,Bueno-Alejo, C.,Sukegawa, S.,Romartinez-Alonso, B.,Muro Campillo, M.A.,Hudson, A.J.,Ito, Y.,Schwabe, J.W.,Dominguez, C.,Tanaka, K. Structural insights into the complex of oncogenic KRas4B G12V and Rgl2, a RalA/B activator. Life Sci Alliance 2024 7 0 0 8OIY 37549721 Crystal structure of the R15908H missense variant of titin domain Fn3-3 2023-03-23 2023-08-23 Rees, M.,Nikoopour, R.,Alexandrovich, A.,Pfuhl, M.,Lopes, L.R.,Akhtar, M.M.,Syrris, P.,Elliott, P.,Carr-White, G.,Gautel, M. Structure determination and analysis of titin A-band fibronectin type III domains provides insights for disease-linked variants and protein oligomerisation. J.Struct.Biol. 2023 215 108009 108009 8OQ9 37549721 Crystal structure of the titin domain Fn3-56 2023-04-11 2023-08-23 Rees, M.,Nikoopour, R.,Alexandrovich, A.,Pfuhl, M.,Lopes, L.R.,Akhtar, M.M.,Syrris, P.,Elliott, P.,Carr-White, G.,Gautel, M. Structure determination and analysis of titin A-band fibronectin type III domains provides insights for disease-linked variants and protein oligomerisation. J.Struct.Biol. 2023 215 108009 108009 8OT5 37549721 Crystal structure of the titin domain Fn3-85 2023-04-20 2023-08-23 Rees, M.,Nikoopour, R.,Alexandrovich, A.,Pfuhl, M.,Lopes, L.R.,Akhtar, M.M.,Syrris, P.,Elliott, P.,Carr-White, G.,Gautel, M. Structure determination and analysis of titin A-band fibronectin type III domains provides insights for disease-linked variants and protein oligomerisation. J.Struct.Biol. 2023 215 108009 108009 8OS9 37582341 Structure of Homo sapiens 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (DNPH1) 2023-04-18 2023-08-30 Devi, S.,Carberry, A.E.,Zickuhr, G.M.,Dickson, A.L.,Harrison, D.J.,da Silva, R.G. Human 2'-Deoxynucleoside 5'-Phosphate N -Hydrolase 1: Mechanism of 2'-Deoxyuridine 5'-Monophosphate Hydrolysis. Biochemistry 2023 62 2658 2668 8OSC 37582341 Structure of Homo sapiens 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (DNPH1) bound to deoxyuridine 5'- monophosphate 2023-04-18 2023-08-30 Devi, S.,Carberry, A.E.,Zickuhr, G.M.,Dickson, A.L.,Harrison, D.J.,da Silva, R.G. Human 2'-Deoxynucleoside 5'-Phosphate N -Hydrolase 1: Mechanism of 2'-Deoxyuridine 5'-Monophosphate Hydrolysis. Biochemistry 2023 62 2658 2668 8OW8 37628902 Crystal Structure of the Catalytic Domain of a Botulinum Neurotoxin Homologue from Enterococcus faecium 2023-04-27 2023-08-30 Gregory, K.S.,Hall, P.R.,Onuh, J.P.,Mojanaga, O.O.,Liu, S.M.,Acharya, K.R. Crystal Structure of the Catalytic Domain of a Botulinum Neurotoxin Homologue from Enterococcus faecium : Potential Insights into Substrate Recognition. Int J Mol Sci 2023 24 0 0 8AWL 37704627 Fab RVFV-268 2022-08-30 2023-09-06 Chapman, N.S.,Hulswit, R.J.G.,Westover, J.L.B.,Stass, R.,Paesen, G.C.,Binshtein, E.,Reidy, J.X.,Engdahl, T.B.,Handal, L.S.,Flores, A.,Gowen, B.B.,Bowden, T.A.,Crowe Jr., J.E. Multifunctional human monoclonal antibody combination mediates protection against Rift Valley fever virus at low doses. Nat Commun 2023 14 5650 5650 8AWM 37704627 RVFV GnH with Fab268 bound 2022-08-30 2023-09-06 Chapman, N.S.,Hulswit, R.J.G.,Westover, J.L.B.,Stass, R.,Paesen, G.C.,Binshtein, E.,Reidy, J.X.,Engdahl, T.B.,Handal, L.S.,Flores, A.,Gowen, B.B.,Bowden, T.A.,Crowe Jr., J.E. Multifunctional human monoclonal antibody combination mediates protection against Rift Valley fever virus at low doses. Nat Commun 2023 14 5650 5650 8CO8 Structure of West Nile Virus NS2B-NS3 protease 2023-02-27 2023-09-06 Fairhead, M.,Godoy, A.S.,Balcomb, B.H.,von Delft, F. Structure of West Nile Virus NS2B-NS3 protease - to be published To Be Published 0 0 0 0 7ZM5 37737607 Structure of Mossman virus receptor binding protein 2022-04-19 2023-09-13 Stelfox, A.J.,Oguntuyo, K.Y.,Rissanen, I.,Harlos, K.,Rambo, R.,Lee, B.,Bowden, T.A. Crystal structure and solution state of the C-terminal head region of the narmovirus receptor binding protein. Mbio 2023 14 0 0 7ZM6 37737607 Nariva virus receptor binding protein 2022-04-19 2023-09-13 Stelfox, A.J.,Oguntuyo, K.Y.,Rissanen, I.,Harlos, K.,Rambo, R.,Lee, B.,Bowden, T.A. Crystal structure and solution state of the C-terminal head region of the narmovirus receptor binding protein. Mbio 2023 14 0 0 8AXY Staphylococcus aureus endonuclease IV orthorhombic crystal form 2022-09-01 2023-09-13 Kirillov, S.,Isupov, M.N.,Paterson, N.,Wiener, R.,Abeldenov, S.,Saper, M.A.,Rouvinski, A. Octahedrally coordinated iron in the catalytic site of endonuclease IV from Staphylococcus aureus To Be Published 0 0 0 0 7Z8Z Crystal structure of the MEILB2-BRME1 2:2 core complex 2022-03-19 2023-09-20 Gurusaran, M.,Davies, O.R. MEILB2-BRME1 acts as a DNA clamp upon dimerisation induced by BRCA2-binding in meiotic recombination. To Be Published 0 0 0 0 8A0S MTH1 in complex with TH013350 2022-05-30 2023-09-20 Liu, H.,Scaletti, E.,Stenmark, P. MTH1 in complex with TH013350 To Be Published 0 0 0 0 8B15 A pentameric barrel state of a de novo coiled-coil assembly: CC-Pent2-I10Q 2022-09-09 2023-09-20 Martin, F.J.O.,Orr-Ewing, A.J.,Dawson, W.M.,Woolfson, D.N. Exchange, promiscuity, and orthogonality in a set of de novo coiled-coil assemblies To Be Published 0 0 0 0 8B16 A hexameric barrel state of a de novo coiled-coil assembly: CC-Pent2-I17Q 2022-09-09 2023-09-20 Martin, F.J.O.,Orr-Ewing, A.J.,Dawson, W.M.,Woolfson, D.N. Exchange, promiscuity, and orthogonality in a set of de novo coiled-coil assemblies To Be Published 0 0 0 0 8B9P 37433017 ACE2 in complex with bicyclic peptide inhibitor 2022-10-06 2023-09-20 Harman, M.A.J.,Stanway, S.J.,Scott, H.,Demydchuk, Y.,Bezerra, G.A.,Pellegrino, S.,Chen, L.,Brear, P.,Lulla, A.,Hyvonen, M.,Beswick, P.J.,Skynner, M.J. Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem. 2023 66 9881 9893 8BK1 Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, M206S, A213P, D238G, I240L 2022-11-08 2023-09-20 Steflik, J.,Gilio, A.,Burns, M.,Grogan, G.,Kumar, R.,Lewis, R.,Martinez, C. Engineering of a Reductive Aminase to Enable the Synthesis of a Key Intermediate to a CDK 2/4/6 Inhibitor Acs Catalysis 2023 13 10065 10075 8BMX 37543597 Bacteroides thetaiotaomicron B12 TonB dependent transporter in complex with a surface lipoprotein 2022-11-11 2023-09-20 Abellon-Ruiz, J.,Jana, K.,Silale, A.,Frey, A.M.,Basle, A.,Trost, M.,Kleinekathofer, U.,van den Berg, B. BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. 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Nature 2023 622 376 382 8PXA 37967462 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one 2023-07-22 2023-10-18 Bradley, E.,Fusani, L.,Chung, C.W.,Craggs, P.D.,Demont, E.H.,Humphreys, P.G.,Mitchell, D.J.,Phillipou, A.,Rioja, I.,Shah, R.R.,Wellaway, C.R.,Prinjha, R.K.,Palmer, D.S.,Kerr, W.J.,Reid, M.,Wall, I.D.,Cookson, R. Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe. J.Med.Chem. 2023 66 15728 15749 8ANV 38177302 Crystal structure of phi3T_93 and phi3T AimX complex 2022-08-05 2023-10-25 Zamora-Caballero, S.,Chmielowska, C.,Quiles-Puchalt, N.,Brady, A.,Del Sol, F.G.,Mancheno-Bonillo, J.,Felipe-Ruiz, A.,Meijer, W.J.J.,Penades, J.R.,Marina, A. Antagonistic interactions between phage and host factors control arbitrium lysis-lysogeny decision. 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Nat Commun 2023 14 6809 6809 8QNZ 38161376 Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem 2023-09-27 2023-11-08 Zhou, Q.,Catalan, P.,Bell, H.,Baumann, P.,Cooke, R.,Evans, R.,Yang, J.,Zhang, Z.,Zappala, D.,Zhang, Y.,Blackburn, G.M.,He, Y.,Jin, Y. An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity. Acs Cent.Sci. 2023 9 2339 2349 8QNZ 38161376 Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem 2023-09-27 2023-11-08 Zhou, Q.,Catalan, P.,Bell, H.,Baumann, P.,Cooke, R.,Evans, R.,Yang, J.,Zhang, Z.,Zappala, D.,Zhang, Y.,Blackburn, G.M.,He, Y.,Jin, Y. An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity. 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Biochemistry 2023 62 3188 3205 8BJY Engineered Fructosyl Peptide Oxidase - X02B mutant 2022-11-08 2023-11-22 Estiri, H.,Bhattacharya, S.,Rodriguez-Buitrago, J.A.,Parisini, E. Engineered Fructosyl Peptide Oxidase - X02B mutant To Be Published 0 0 0 0 8BN2 38060673 Crystal structure of the ligand-binding domain (LBD) of human iGluR Delta-1 (GluD1) in complex with D-Serine 2022-11-11 2023-11-22 Piot, L.,Heroven, C.,Bossi, S.,Zamith, J.,Malinauskas, T.,Johnson, C.,Wennagel, D.,Stroebel, D.,Charrier, C.,Aricescu, A.R.,Mony, L.,Paoletti, P. GluD1 binds GABA and controls inhibitory plasticity. Science 2023 382 1389 1394 8Q17 37948640 Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity 2023-07-30 2023-11-22 Green, S.R.,Wilson, C.,Eadsforth, T.C.,Punekar, A.S.,Tamaki, F.K.,Wood, G.,Caldwell, N.,Forte, B.,Norcross, N.R.,Kiczun, M.,Post, J.M.,Lopez-Roman, E.M.,Engelhart, C.A.,Lukac, I.,Zuccotto, F.,Epemolu, O.,Boshoff, H.I.M.,Schnappinger, D.,Walpole, C.,Gilbert, I.H.,Read, K.D.,Wyatt, P.G.,Baragana, B. Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem. 2023 66 15380 15408 8QFX 37904282 Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide IPP 2023-09-05 2023-11-22 Gregory, K.S.,Cozier, G.E.,Schwager, S.L.U.,Sturrock, E.D.,Acharya, K.R. Structural insights into the inhibitory mechanism of angiotensin-I-converting enzyme by the lactotripeptides IPP and VPP. Febs Lett. 2024 598 242 251 8QHL 37904282 Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide VPP 2023-09-08 2023-11-22 Gregory, K.S.,Cozier, G.E.,Schwager, S.L.U.,Sturrock, E.D.,Acharya, K.R. Structural insights into the inhibitory mechanism of angiotensin-I-converting enzyme by the lactotripeptides IPP and VPP. Febs Lett. 2024 598 242 251 8QNG 38116444 Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1) 2023-09-26 2023-11-22 Boerth, J.A.,Chinn, A.J.,Schimpl, M.,Bommakanti, G.,Chan, C.,Code, E.L.,Giblin, K.A.,Gohlke, A.,Hansel, C.S.,Jin, M.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.S.,Larner, C.J.B.,Mfuh, A.M.,Moore, R.K.,Puri, T.,Quinn, T.R.,Ye, M.,Robbins, K.J.,Gancedo-Rodrigo, M.,Tang, H.,Walsh, J.,Ware, J.,Wrigley, G.L.,Reddy, I.K.,Zhang, Y.,Grimster, N.P. Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity. Acs Med.Chem.Lett. 2023 14 1848 1856 8QNH 38116444 Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) 2023-09-26 2023-11-22 Boerth, J.A.,Chinn, A.J.,Schimpl, M.,Bommakanti, G.,Chan, C.,Code, E.L.,Giblin, K.A.,Gohlke, A.,Hansel, C.S.,Jin, M.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.S.,Larner, C.J.B.,Mfuh, A.M.,Moore, R.K.,Puri, T.,Quinn, T.R.,Ye, M.,Robbins, K.J.,Gancedo-Rodrigo, M.,Tang, H.,Walsh, J.,Ware, J.,Wrigley, G.L.,Reddy, I.K.,Zhang, Y.,Grimster, N.P. Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity. Acs Med.Chem.Lett. 2023 14 1848 1856 8QNI 38116444 Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine compound 25) 2023-09-26 2023-11-22 Boerth, J.A.,Chinn, A.J.,Schimpl, M.,Bommakanti, G.,Chan, C.,Code, E.L.,Giblin, K.A.,Gohlke, A.,Hansel, C.S.,Jin, M.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.S.,Larner, C.J.B.,Mfuh, A.M.,Moore, R.K.,Puri, T.,Quinn, T.R.,Ye, M.,Robbins, K.J.,Gancedo-Rodrigo, M.,Tang, H.,Walsh, J.,Ware, J.,Wrigley, G.L.,Reddy, I.K.,Zhang, Y.,Grimster, N.P. Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity. Acs Med.Chem.Lett. 2023 14 1848 1856 8R2G Crystal structure of a BRCA2-DMC1 complex 2023-11-05 2023-11-22 Dunce, J.M.,Davies, O.R. Crystal structure of a BRCA2-DMC1 complex To Be Published 0 0 0 0 8A8F Crystal structure of Glc7 phosphatase in complex with the regulatory region of Ref2 2022-06-22 2023-11-29 Carminati, M.,Manav, C.M.,Bellini, D.,Passmore, L.A. Crystal structure of Glc7 phosphatase in complex with the regulatory region of Ref2 To Be Published 0 0 0 0 8BOS Transition state analogue complex of small G protein and its GAP effector 2022-11-15 2023-11-29 Baumann, P.,Jin, Y. A small G protein with MgF3 TSA complex To Be Published 0 0 0 0 8BSV IPNS H270D variant in complex with Fe and ACV under anaerobic conditions 2022-11-29 2023-12-13 Rabe, P.,Schofield, C.J. IPNS H270D variant in complex with Fe and ACV under anaerobic conditions To Be Published 0 0 0 0 8BSW IPNS H270Q variant in complex with Fe and ACV under anaerobic conditions 2022-11-29 2023-12-13 Rabe, P.,Schofield, C.J. IPNS H270Q variant in complex with Fe and ACV under anaerobic conditions To Be Published 0 0 0 0 8HE9 Crystal structure of CTSB in complex with K777 2022-11-07 2023-12-13 Wang, H.,Li, D.,Sun, L.,Yang, H. Crystal structure of CTSB in complex with K777 To Be Published 0 0 0 0 8HOM Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir 2022-12-10 2023-12-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir To Be Published 0 0 0 0 8Q6H 38033723 HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11) 2023-08-11 2023-12-13 Cosgrove, B.,Grant, E.K.,Bertrand, S.,Down, K.D.,Somers, D.O.,P Evans, J.,Tomkinson, N.C.O.,Barker, M.D. Covalent targeting of non-cysteine residues in PI4KIII beta. Rsc Chem Biol 2023 4 1111 1122 8C24 38113275 ParDE1 toxin-antitoxin complex from Mycobacterium tuberculosis (rv1960c-rv1959c) 2022-12-21 2023-12-20 Beck, I.N.,Arrowsmith, T.J.,Grobbelaar, M.J.,Bromley, E.H.C.,Marles-Wright, J.,Blower, T.R. Toxin release by conditional remodelling of ParDE1 from Mycobacterium tuberculosis leads to gyrase inhibition. Nucleic Acids Res. 2024 52 1909 1929 8C26 38113275 ParDE2 toxin-antitoxin complex from Mycobacterium tuberculosis (rv2142A-rv2142c) 2022-12-21 2023-12-20 Beck, I.N.,Arrowsmith, T.J.,Grobbelaar, M.J.,Bromley, E.H.C.,Marles-Wright, J.,Blower, T.R. Toxin release by conditional remodelling of ParDE1 from Mycobacterium tuberculosis leads to gyrase inhibition. Nucleic Acids Res. 2024 52 1909 1929 8BZR 38383789 UFC1-UFM1 conjugate 2022-12-15 2023-12-27 Makhlouf, L.,Peter, J.J.,Magnussen, H.M.,Thakur, R.,Millrine, D.,Minshull, T.C.,Harrison, G.,Varghese, J.,Lamoliatte, F.,Foglizzo, M.,Macartney, T.,Calabrese, A.N.,Zeqiraj, E.,Kulathu, Y. The UFM1 E3 ligase recognizes and releases 60S ribosomes from ER translocons. Nature 2024 627 437 444 8QB3 38198950 ADDobody zinc containing condition 2023-08-24 2023-12-27 Buzas, D.,Sun, H.,Toelzer, C.,Yadav, S.K.N.,Borucu, U.,Gautam, G.,Gupta, K.,Bufton, J.C.,Capin, J.,Sessions, R.B.,Garzoni, F.,Berger, I.,Schaffitzel, C. Engineering the ADDobody protein scaffold for generation of high-avidity ADDomer super-binders. Structure 2024 32 342 0 8C41 High resolution structure of the Streptococcus pneumoniae topoisomerase IV-DNA complex with the novel fluoroquinolone Delafloxacin 2022-12-30 2024-01-10 Najmudin, S.,Pan, X.S.,Wang, B.,Chayen, N.E.,Fisher, L.M.,Sanderson, M.R. The nature of the molecular interactions at high resolution of the Streptococcus pneumoniae topoisomerase IV-DNA complex with the novel fluoroquinolone Delafloxacin. To Be Published 0 0 0 0 8CPK Crystal structure of EtpA secretion domain from Enterotoxigenic Escherichia coli 2023-03-02 2024-01-10 Ntui, C.M.,Schubert, W.D.,Fleckenstein, J.M. EtpA secretion domain To Be Published 0 0 0 0 8OHQ 38118176 Crystal structure of human heparanase in complex with competitive inhibitor derrived from siastatin B 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHQ 38118176 Crystal structure of human heparanase in complex with competitive inhibitor derrived from siastatin B 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHR 38118176 Crystal structure of human heparanase in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHR 38118176 Crystal structure of human heparanase in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHU 38118176 Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured isofagamine 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHU 38118176 Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured isofagamine 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHV 38118176 Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8OHV 38118176 Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor 2023-03-21 2024-01-10 Chen, Y.,van den Nieuwendijk, A.M.C.H.,Wu, L.,Moran, E.,Skoulikopoulou, F.,van Riet, V.,Overkleeft, H.S.,Davies, G.J.,Armstrong, Z. Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc. 2024 146 125 133 8QTG 38227216 Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) 2023-10-12 2024-01-10 Mfuh, A.M.,Boerth, J.A.,Bommakanti, G.,Chan, C.,Chinn, A.J.,Code, E.,Fricke, P.J.,Giblin, K.A.,Gohlke, A.,Hansel, C.,Hariparsad, N.,Hughes, S.J.,Jin, M.,Kantae, V.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.,Moore, R.,Puri, T.,Quinn, T.R.,Reddy, I.,Robb, G.R.,Robbins, K.J.,Gancedo Rodrigo, M.,Schimpl, M.,Singh, B.,Singh, M.,Tang, H.,Thomson, C.,Walsh, J.J.,Ware, J.,Watson, I.D.G.,Ye, M.W.,Wrigley, G.L.,Zhang, A.X.,Zhang, Y.,Grimster, N.P. Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem. 2024 67 1500 1512 8QTJ 38227216 Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) 2023-10-12 2024-01-10 Mfuh, A.M.,Boerth, J.A.,Bommakanti, G.,Chan, C.,Chinn, A.J.,Code, E.,Fricke, P.J.,Giblin, K.A.,Gohlke, A.,Hansel, C.,Hariparsad, N.,Hughes, S.J.,Jin, M.,Kantae, V.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.,Moore, R.,Puri, T.,Quinn, T.R.,Reddy, I.,Robb, G.R.,Robbins, K.J.,Gancedo Rodrigo, M.,Schimpl, M.,Singh, B.,Singh, M.,Tang, H.,Thomson, C.,Walsh, J.J.,Ware, J.,Watson, I.D.G.,Ye, M.W.,Wrigley, G.L.,Zhang, A.X.,Zhang, Y.,Grimster, N.P. Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem. 2024 67 1500 1512 8B37 38182815 Crystal structure of Pyrobaculum aerophilum potassium-independent proton pumping membrane integral pyrophosphatase in complex with imidodiphosphate and magnesium, and with bound sulphate 2022-09-16 2024-01-17 Strauss, J.,Wilkinson, C.,Vidilaseris, K.,de Castro Ribeiro, O.M.,Liu, J.,Hillier, J.,Wichert, M.,Malinen, A.M.,Gehl, B.,Jeuken, L.J.,Pearson, A.R.,Goldman, A. Functional and structural asymmetry suggest a unifying principle for catalysis in membrane-bound pyrophosphatases. Embo Rep. 2024 25 853 875 8OIH 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group C 2 2 21) 2023-03-22 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OIH 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group C 2 2 21) 2023-03-22 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OIW 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group P 21 21 21) 2023-03-23 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OIW 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group P 21 21 21) 2023-03-23 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8P0E 38289106 Rubella virus p150 macro domain in complex with ADP-ribose 2023-05-10 2024-01-17 Stoll, G.A.,Nikolopoulos, N.,Zhai, H.,Zhang, L.,Douse, C.H.,Modis, Y. Crystal structure and biochemical activity of the macrodomain from rubella virus p150. J.Virol. 2024 98 0 0 8PZH LpdD (H61A) mutant 2023-07-27 2024-01-17 Gahloth, D.,Leys, D. Structure of LpdD (H61A) mutant from Lactobacillus plantarum. To Be Published 0 0 0 0 8Q5K 38170170 PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile 2023-08-09 2024-01-17 Soukarieh, F.,Mashabi, A.,Richardson, W.,Oton, E.V.,Romero, M.,Dubern, J.F.,Robertson, S.N.,Lucanto, S.,Markham-Lee, Z.,Sou, T.,Kukavica-Ibrulj, I.,Levesque, R.C.,Bergstrom, C.A.S.,Halliday, N.,Kellam, B.,Emsley, J.,Heeb, S.,Williams, P.,Stocks, M.J.,Camara, M. Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections. J.Med.Chem. 2024 67 1008 1023 8C7F Crystal structure of beta-xylosidase mutant (D281N, E517Q) from Thermotoga maritima in complex with xylopentaose 2023-01-15 2024-01-24 Gloster, T.M.,Foltanyi, F. Structural and functional characterisation of a glycoside hydrolase family 3 beta-xylosidase from Thermotoga maritima To be published 0 0 0 0 8QTK 38227216 Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) 2023-10-12 2024-01-24 Mfuh, A.M.,Boerth, J.A.,Bommakanti, G.,Chan, C.,Chinn, A.J.,Code, E.,Fricke, P.J.,Giblin, K.A.,Gohlke, A.,Hansel, C.,Hariparsad, N.,Hughes, S.J.,Jin, M.,Kantae, V.,Kavanagh, S.L.,Lamb, M.L.,Lane, J.,Moore, R.,Puri, T.,Quinn, T.R.,Reddy, I.,Robb, G.R.,Robbins, K.J.,Gancedo Rodrigo, M.,Schimpl, M.,Singh, B.,Singh, M.,Tang, H.,Thomson, C.,Walsh, J.J.,Ware, J.,Watson, I.D.G.,Ye, M.W.,Wrigley, G.L.,Zhang, A.X.,Zhang, Y.,Grimster, N.P. Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem. 2024 67 1500 1512 8R7A Complex of rice blast (Magnaporthe oryzae) effector protein PWL2 with the HMA domain of OsHIPP43 from rice (Oryza sativa) 2023-11-24 2024-01-31 Zdrzalek, R.,Xi, Y.,Langner, T.,Bentham, A.R.,Petit-Houdenot, Y.,Harant, A.,Shimizu, M.,Were, V.,Talbot, N.J.,Terauchi, R.,Kamoun, S.,Banfield, M.J. Bioengineering a plant NLR immune receptor with a robust recognition interface towards a conserved fungal pathogen effector To Be Published 0 0 0 0 8R7D Complex of rice blast (Magnaporthe oryzae) mutant effector protein PWL2-SNDE with the HMA domain of OsHIPP43 from rice (Oryza sativa) 2023-11-24 2024-01-31 Zdrzalek, R.,Xi, Y.,Langner, T.,Bentham, A.R.,Petit-Houdenot, Y.,Harant, A.,Shimizu, M.,Were, V.,Talbot, N.J.,Terauchi, R.,Kamoun, S.,Banfield, M.J. Bioengineering a plant NLR immune receptor with a robust recognition interface towards a conserved fungal pathogen effector To Be Published 0 0 0 0 8CBD SARS-CoV-2 Delta-RBD complexed with BA.4/5-1 and EY6A Fabs 2023-01-25 2024-02-07 Stuart, D.I. Potent cross-reactive mAbs from BA.4/5 breakthrough infection To Be Published 0 0 0 0 8CBE SARS-CoV-2 Delta-RBD complexed with BA.4/5-2 and Beta-49 Fabs 2023-01-25 2024-02-07 Stuart, D.I. Potent cross-reactive mAbs from BA.4/5 breakthrough infection To Be Published 0 0 0 0 8PYY 38269041 Amide bond synthetase from Streptomyces hindustanus in open conformation 2023-07-26 2024-02-07 Tang, Q.,Petchey, M.,Rowlinson, B.,Burden, T.J.,Fairlamb, I.J.S.,Grogan, G. Broad Spectrum Enantioselective Amide Bond Synthetase from Streptoalloteichus hindustanus. Acs Catalysis 2024 14 1021 1029 8Q34 Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a 2023-08-03 2024-02-07 Keseru, G.M. Mapping protein binding sites by photoreactive fragment pharmacophores Res Sq 2023 0 0 0 8CE3 Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with 3D fragment 2548 2023-02-01 2024-02-21 Downes, T.D.,Jones, S.P.,Firth, J.D.,Darby, J.F.,Gilio, A.K.,Klein, H.F.,Blakemore, D.C.,de Fusco, C.,Roughley, S.D.,Vidler, L.R.,Whatton, M.A.,Woolford, A.J.A.,Wrigley, G.L.,Hubbard, R.E.,Wu, L.,Davies, G.J.,O'Brien, P. A Modular 3-D Fragment Collection: Design, Synthesis and Screening To Be Published 0 0 0 0 8CEW Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1 2023-02-02 2024-02-21 Newman, J.A.,Yosaatmadja, Y.,Baddock, H.T.,Bielinski, M.,von Delft, F.,Bountra, C.,McHugh, P.J.,Schofield, C.J.,Gileadi, O. Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1 To Be Published 0 0 0 0 8CEX Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH11227 2023-02-02 2024-02-21 Kosenina, S.,Scaletti, E.R.,Stenmark, P. Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH11227 To Be Published 0 0 0 0 8CEY Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH11233 2023-02-02 2024-02-21 Kosenina, S.,Scaletti, E.R.,Stenmark, P. Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH11233 To Be Published 0 0 0 0 8CF0 Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2 2023-02-02 2024-02-21 Newman, J.A.,Yosaatmadja, Y.,Baddock, H.T.,Bielinski, M.,von Delft, F.,Bountra, C.,McHugh, P.J.,Schofield, C.J.,Gileadi, O. Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2 To Be Published 0 0 0 0 8CG9 Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor 2023-02-03 2024-02-21 Newman, J.A.,Yosaatmadja, Y.,Baddock, H.T.,Bielinski, M.,von Delft, F.,Bountra, C.,McHugh, P.J.,Schofield, C.J.,Gileadi, O. Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor To Be Published 0 0 0 0 8CIH 38554706 Structure of FL CINP 2023-02-09 2024-02-21 Krishnamoorthy, V.,Foglizzo, M.,Dilley, R.L.,Wu, A.,Datta, A.,Dutta, P.,Campbell, L.J.,Degtjarik, O.,Musgrove, L.J.,Calabrese, A.N.,Zeqiraj, E.,Greenberg, R.A. The SPATA5-SPATA5L1 ATPase complex directs replisome proteostasis to ensure genome integrity. Cell 2024 0 0 0 8OU1 38359823 Crystal structure of the SPOC domain of mouse SPOCD1 2023-04-21 2024-02-21 Zoch, A.,Konieczny, G.,Auchynnikava, T.,Stallmeyer, B.,Rotte, N.,Heep, M.,Berrens, R.V.,Schito, M.,Kabayama, Y.,Schopp, T.,Kliesch, S.,Houston, B.,Nagirnaja, L.,O'Bryan, M.K.,Aston, K.I.,Conrad, D.F.,Rappsilber, J.,Allshire, R.C.,Cook, A.G.,Tuttelmann, F.,O'Carroll, D. C19ORF84 connects piRNA and DNA methylation machineries to defend the mammalian germ line. Mol.Cell 2024 84 1021 0 8P0D 38237679 Human 14-3-3 sigma in complex with human MDM2 peptide 2023-05-10 2024-02-21 Ward, J.A.,Romartinez-Alonso, B.,Kay, D.F.,Bellamy-Carter, J.,Thurairajah, B.,Basran, J.,Kwon, H.,Leney, A.C.,Macip, S.,Roversi, P.,Muskett, F.W.,Doveston, R.G. Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization. J.Biol.Chem. 2024 300 105651 105651 8PQP 38449528 Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 D62N Mutant bound to ImmH-Forodesine 2023-07-11 2024-02-21 Tang, P.,Harding, C.J.,Dickson, A.L.,da Silva, R.G.,Harrison, D.J.,Czekster, C.M. Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase. Acs Catalysis 2024 14 3090 3102 8PQR 38449528 Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 WT bound to DAD_Immucillin-H 2023-07-11 2024-02-21 Tang, P.,Harding, C.J.,Dickson, A.L.,da Silva, R.G.,Harrison, D.J.,Czekster, C.M. Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase. Acs Catalysis 2024 14 3090 3102 8PQT 38449528 Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 WT bound to Bis-Tris 2023-07-11 2024-02-21 Tang, P.,Harding, C.J.,Dickson, A.L.,da Silva, R.G.,Harrison, D.J.,Czekster, C.M. Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase. Acs Catalysis 2024 14 3090 3102 8CLV 38449531 Zearalenone lactonase of Rhodococcus erythropolis in complex with hydrolyzed zearalenone 2023-02-17 2024-02-28 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 8IJO Structure of DNA binding domain of McrBC endonuclease bound to DNA: Y41F-L68F double mutant 2023-02-27 2024-02-28 Adhav, V.A.,Saikrishnan, K. Structural basis of target recognition by the DNA binding domain of McrBC To Be Published 0 0 0 0 8IJP Structure of DNA binding domain of McrBC endonuclease bound to DNA: L68Y mutant 2023-02-27 2024-02-28 Adhav, V.A.,Saikrishnan, K. Structural basis of target recognition by the DNA binding domain of McrBC To Be Published 0 0 0 0 8IK4 Structure of DNA binding domain of McrBC endonuclease bound to hemimethylated DNA: L68F mutant 2023-02-28 2024-02-28 Adhav, V.A.,Saikrishnan, K. Structural basis of target recognition by the DNA binding domain of McrBC To Be Published 0 0 0 0 8IK8 Structure of DNA binding domain of McrBC endonuclease bound to DNA: L68F mutant 2023-02-28 2024-02-28 Adhav, V.A.,Saikrishnan, K. Structural basis of target recognition by the DNA binding domain of McrBC To Be Published 0 0 0 0 8IKD Structure of DNA binding domain of McrBC endonuclease bound to DNA: Y41F-L68Y double mutant 2023-02-28 2024-02-28 Adhav, V.A.,Saikrishnan, K. Structural basis of target recognition by the DNA binding domain of McrBC To Be Published 0 0 0 0 8COP Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)methanesulfonamide 2023-02-28 2024-03-06 Kirkmna, T.J.,Dias, M.V.B.,Coyne, A. Expansion of a series of pyrimidine derivatives utilising fragment-based merging showcasing anleads to increased affinity with to Mycobacterium tuberculosis dihydrofolate reductase To Be Published 0 0 0 0 8COQ Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine 2023-02-28 2024-03-06 Kirkman, T.J.,Dias, M.V.B. Currently unpublished To Be Published 0 0 0 0 8AWK Structure of recombinant human beta-glucocerebrosidase in complex with D-carbaxylosyl chloride 2022-08-30 2024-03-13 Bhosale, S.,Kandalkar, S.,Gilormini, P.A.,Akintola, O.,Rowland, R.J.,Adabala, P.J.P.,King, D.,Deen, M.C.,Xi, K.,Davies, G.J.,Vocadlo, D.J.,Bennet, A.J. Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published 0 0 0 0 8COW Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine 2023-03-01 2024-03-13 Kirkman, T.J.,Dias, M.V.B. Currently unpublished To Be Published 0 0 0 0 8COX Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(2-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)methanesulfonamide 2023-03-01 2024-03-13 Kirkman, T.J.,Dias, M.V.B. Currently unpublished To Be Published 0 0 0 0 8CQ8 Mycobacterium tuberculosis dihydrofolate reductase in complex with methyl 4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)benzoate 2023-03-04 2024-03-13 Kirkman, T.J.,Dias, M.V.B.,Coyne, A.G. Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published 0 0 0 0 8CQ9 Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine 2023-03-04 2024-03-13 Kirkman, T.J.,Dias, M.V.B.,Coyne, A.G. Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published 0 0 0 0 8CQA Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)acetamide 2023-03-04 2024-03-13 Kirkman, T.J.,Dias, M.V.B.,Coyne, A.G. Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published 0 0 0 0 8INQ Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant To Be Published 0 0 0 0 8INT Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant To Be Published 0 0 0 0 8INU Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor nirmatrelvir 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant To Be Published 0 0 0 0 8INW Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor nirmatrelvir 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor nirmatrelvir To Be Published 0 0 0 0 8INX Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir To Be Published 0 0 0 0 8INY Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir 2023-03-10 2024-03-13 Lin, M.,Liu, X. Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir To Be Published 0 0 0 0 8Q29 38446458 TtX122A - A domain of unknown function from the Teredinibacter turnerae protein TERTU_3803 2023-08-01 2024-03-13 Rajagopal, B.S.,Yates, N.,Smith, J.,Paradisi, A.,Tetard-Jones, C.,Willats, W.G.T.,Marcus, S.,Knox, J.P.,Firdaus-Raih, M.,Henrissat, B.,Davies, G.J.,Walton, P.H.,Parkin, A.,Hemsworth, G.R. Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae. Iucrj 2024 11 260 274 8SG0 38224521 Crystal Structure of GDP-manose 3,5 epimerase de Myrciaria dubia in complex with substrate, product and NAD 2023-04-11 2024-03-13 Vargas, J.A.,Sculaccio, S.A.,Pinto, A.P.A.,Pereira, H.D.,Mendes, L.F.S.,Flores, J.F.,Cobos, M.,Castro, J.C.,Garratt, R.C.,Leonardo, D.A. Structural insights into the Smirnoff-Wheeler pathway for vitamin C production in the Amazon fruit Camu-Camu. J.Exp.Bot. 2024 0 0 0 8QDZ 38466661 Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 11 2023-08-30 2024-03-20 Atkinson, S.J.,Bagal, S.K.,Argyrou, A.,Askin, S.,Cheung, T.,Chiarparin, E.,Coen, M.,Collie, I.T.,Dale, I.L.,De Fusco, C.,Dillman, K.,Evans, L.,Feron, L.J.,Foster, A.J.,Grondine, M.,Kantae, V.,Lamont, G.M.,Lamont, S.,Lynch, J.T.,Nilsson Lill, S.,Robb, G.R.,Saeh, J.,Schimpl, M.,Scott, J.S.,Smith, J.,Srinivasan, B.,Tentarelli, S.,Vazquez-Chantada, M.,Wagner, D.,Walsh, J.J.,Watson, D.,Williamson, B. Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem. 2024 67 4541 4559 8QE2 38466661 Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 2023-08-30 2024-03-20 Atkinson, S.J.,Bagal, S.K.,Argyrou, A.,Askin, S.,Cheung, T.,Chiarparin, E.,Coen, M.,Collie, I.T.,Dale, I.L.,De Fusco, C.,Dillman, K.,Evans, L.,Feron, L.J.,Foster, A.J.,Grondine, M.,Kantae, V.,Lamont, G.M.,Lamont, S.,Lynch, J.T.,Nilsson Lill, S.,Robb, G.R.,Saeh, J.,Schimpl, M.,Scott, J.S.,Smith, J.,Srinivasan, B.,Tentarelli, S.,Vazquez-Chantada, M.,Wagner, D.,Walsh, J.J.,Watson, D.,Williamson, B. Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem. 2024 67 4541 4559 8QU2 38470946 NF-YB/C Heterodimer in Complex with a 16-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker 2023-10-13 2024-03-20 Durukan, C.,Arbore, F.,Klintrot, R.,Bigiotti, C.,Ilie, I.M.,Vreede, J.,Grossmann, T.N.,Hennig, S. Binding dynamics of a stapled peptide targeting the transcription factor NF-Y. Chembiochem 2024 0 0 0 8QU3 38470946 NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker 2023-10-13 2024-03-20 Durukan, C.,Arbore, F.,Klintrot, R.,Bigiotti, C.,Ilie, I.M.,Vreede, J.,Grossmann, T.N.,Hennig, S. Binding dynamics of a stapled peptide targeting the transcription factor NF-Y. Chembiochem 2024 0 0 0 8QU4 38470946 NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker in an alternative binding pose 2023-10-13 2024-03-20 Durukan, C.,Arbore, F.,Klintrot, R.,Bigiotti, C.,Ilie, I.M.,Vreede, J.,Grossmann, T.N.,Hennig, S. Binding dynamics of a stapled peptide targeting the transcription factor NF-Y. Chembiochem 2024 0 0 0 8S0P 38462716 A fragment-based inhibitor of SHP2 2024-02-14 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 8S0Q 38462716 A fragment-based inhibitor of SHP2 2024-02-14 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 8OF5 Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP 2023-03-14 2024-03-27 Miles, J.A.,Hammond, K.L.R.,Bayliss, R. Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP To Be Published 0 0 0 0 8OIO Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide 2023-03-23 2024-04-03 Dalietou, E.V.,Chen, Z.,Ramdass, A.E.,Manning, C.,Richardson, W.,Aitmakhanova, K.,Platt, M.,Pike, A.C.W.,Fedorov, O.,Brennan, P.,Bullock, A.N. Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide To Be Published 0 0 0 0 8P4J 38523412 Alpha-1-antitrypsin - Sydney variant (G192C) 2023-05-22 2024-04-03 Kamuda, K.,Ronzoni, R.,Majumdar, A.,Guan, F.H.X.,Irving, J.A.,Lomas, D.A. A novel pathological mutant reveals the role of torsional flexibility in the serpin breach in adoption of an aggregation-prone intermediate. Febs J. 2024 0 0 0 8QX5 38521321 Helical Carotenoid Protein 4 (HCP4) from Anabaena with bound Canthaxanthin 2023-10-22 2024-04-03 Sklyar, J.,Wilson, A.,Kirilovsky, D.,Adir, N. Insights into energy quenching mechanisms and carotenoid uptake by orange carotenoid protein homologs: HCP4 and CTDH. Int.J.Biol.Macromol. 2024 265 131028 131028 8J2Y 38548733 Acidimicrobiaceae bacterium photocobilins protein, dark state 2023-04-15 2024-04-10 Zhang, S.,Jeffreys, L.N.,Poddar, H.,Yu, Y.,Liu, C.,Patel, K.,Johannissen, L.O.,Zhu, L.,Cliff, M.J.,Yan, C.,Schiro, G.,Weik, M.,Sakuma, M.,Levy, C.W.,Leys, D.,Heyes, D.J.,Scrutton, N.S. Photocobilins integrate B12 and bilin photochemistry for enzyme control. Nat Commun 2024 15 2740 2740 8OLH Y345F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans 2023-03-30 2024-04-10 Lucic, M.,Worrall, J.A.R.,Hough, M.A. Y345F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans To Be Published 0 0 0 0 8OLP Y345F/F347Y Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans 2023-03-30 2024-04-10 Lucic, M.,Worrall, J.A.R.,Hough, M.A. Y345F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans To Be Published 0 0 0 0 8OMC Y345F/F347Y/Y389F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans 2023-03-31 2024-04-10 Lucic, M.,Worrall, J.A.R.,Hough, M.A. Y345F/F347Y/Y389F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans To Be Published 0 0 0 0 8ON5 Structure of the tail fibre from an extracellular contractile injection system from Photorhabdus bacteria 2023-03-31 2024-04-10 Godfrey, A.E.,Diaz-Saez, L. Structure of the tail fibre from an extracellular contractile injection system from Photorhabdus bacteria To Be Published 0 0 0 0 8QQF 38552021 TBC1D23 PH domain complexed with STX16 TLY motif 2023-10-04 2024-04-10 Cattin-Ortola, J.,Kaufman, J.G.G.,Gillingham, A.K.,Wagstaff, J.L.,Peak-Chew, S.Y.,Stevens, T.J.,Boulanger, J.,Owen, D.J.,Munro, S. Cargo selective vesicle tethering: The structural basis for binding of specific cargo proteins by the Golgi tether component TBC1D23. Sci Adv 2024 10 0 0 8RMW 38540719 Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis. 2024-01-09 2024-04-10 Mojanaga, O.O.,Woodman, T.J.,Lloyd, M.D.,Acharya, K.R. alpha-Methylacyl-CoA Racemase from Mycobacterium tuberculosis -Detailed Kinetic and Structural Characterization of the Active Site. Biomolecules 2024 14 0 0 8RP4 38540719 Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis (D156A mutant) 2024-01-12 2024-04-10 Mojanaga, O.O.,Woodman, T.J.,Lloyd, M.D.,Acharya, K.R. alpha-Methylacyl-CoA Racemase from Mycobacterium tuberculosis -Detailed Kinetic and Structural Characterization of the Active Site. Biomolecules 2024 14 0 0 8B8I Nanobody (NbLumSyt1) bound to human Syt1 2022-10-04 2024-04-17 Liu, H.,Scaletti, E.,Stenmark, P. Nanobody (NbLumSyt1) bound to human Syt1 To Be Published 0 0 0 0