1G2A
 
 | | THE CRYSTAL STRUCTURE OF E.COLI PEPTIDE DEFORMYLASE COMPLEXED WITH ACTINONIN | | Descriptor: | ACTINONIN, NICKEL (II) ION, POLYPEPTIDE DEFORMYLASE | | Authors: | Clements, J.M, Beckett, P, Brown, A, Catlin, C, Lobell, M, Palan, S, Thomas, W, Whittaker, M, Baker, P.J, Rodgers, H.F, Barynin, V, Rice, D.W, Hunter, M.G. | | Deposit date: | 2000-10-18 | | Release date: | 2001-10-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Antibiotic activity and characterization of BB-3497, a novel peptide deformylase inhibitor.
Antimicrob.Agents Chemother., 45, 2001
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7G9S
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z758198920 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethan-1-one, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3JAF
 | | Structure of alpha-1 glycine receptor by single particle electron cryo-microscopy, glycine/ivermectin-bound state | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alphaZ1 | | Authors: | Du, J, Lu, W, Wu, S.P, Cheng, Y.F, Gouaux, E. | | Deposit date: | 2015-06-08 | | Release date: | 2015-09-09 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Glycine receptor mechanism elucidated by electron cryo-microscopy.
Nature, 526, 2015
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5VRA
 | | 2.35-Angstrom In situ Mylar structure of human A2A adenosine receptor at 100 K | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | | Authors: | Broecker, J, Morizumi, T, Ou, W.-L, Klingel, V, Kuo, A, Kissick, D.J, Ishchenko, A, Lee, M.-Y, Xu, S, Makarov, O, Cherezov, V, Ogata, C.M, Ernst, O.P. | | Deposit date: | 2017-05-10 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | High-throughput in situ X-ray screening of and data collection from protein crystals at room temperature and under cryogenic conditions.
Nat Protoc, 13, 2018
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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1XCD
 | | Dimeric bovine tissue-extracted decorin, crystal form 1 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin | | Authors: | Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J. | | Deposit date: | 2004-09-01 | | Release date: | 2004-11-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.Usa, 101, 2004
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3WO2
 | | Crystal structure of human interleukin-18 | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Interleukin-18, SULFATE ION | | Authors: | Tsutsumi, N, Kimura, T, Arita, K, Ariyoshi, M, Ohnishi, H, Kondo, N, Shirakawa, M, Kato, Z, Tochio, H. | | Deposit date: | 2013-12-19 | | Release date: | 2014-12-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The structural basis for receptor recognition of human interleukin-18
Nat Commun, 5, 2014
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2QB3
 | | Structural Studies Reveal the Inactivation of E. coli L-Aspartate Aminotransferase by (s)-4,5-dihydro-2-thiophenecarboxylic acid (SADTA) via Two Mechanisms (at pH 7.5) | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, Aspartate aminotransferase, ... | | Authors: | Liu, D, Pozharski, E, Lepore, B, Fu, M, Silverman, R.B, Petsko, G.A, Ringe, D. | | Deposit date: | 2007-06-15 | | Release date: | 2007-12-04 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inactivation of Escherichia coli L-aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid reveals "a tale of two mechanisms".
Biochemistry, 46, 2007
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5RZA
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z729352906 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RY8
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1374778753 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, MANGANESE (II) ION, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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3R9Q
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3CAK
 | | X-ray structure of WT PTE with ethyl phosphate | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COBALT (II) ION, DIETHYL HYDROGEN PHOSPHATE, ... | | Authors: | Kim, J, Tsai, P.-C, Almo, S.C, Raushel, F.M. | | Deposit date: | 2008-02-20 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
Biochemistry, 47, 2008
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2CCT
 | | HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE | | Descriptor: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP-90 ALPHA | | Authors: | Barril, X, Beswick, M.C, Collier, A, Drysdale, M.J, Dymock, B.W, Fink, A, Grant, K, Howes, R, Jordan, A.M, Massey, A, Surgenor, A, Wayne, J, Workman, P, Wright, L. | | Deposit date: | 2006-01-18 | | Release date: | 2006-02-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
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6LZE
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-19 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
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5RCF
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H10b | | Descriptor: | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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3CB5
 | | Crystal Structure of the S. pombe Peptidase Homology Domain of FACT complex subunit Spt16 (form A) | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FACT complex subunit spt16 | | Authors: | Stuwe, T, Hothorn, M, Lejeune, E, Bortfeld-Miller, M, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2008-02-21 | | Release date: | 2008-06-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The FACT Spt16 "peptidase" domain is a histone H3-H4 binding module
Proc.Natl.Acad.Sci.USA, 105, 2008
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2CBP
 | | CUCUMBER BASIC PROTEIN, A BLUE COPPER PROTEIN | | Descriptor: | COPPER (II) ION, CUCUMBER BASIC PROTEIN | | Authors: | Guss, J.M, Freeman, H.C. | | Deposit date: | 1996-03-16 | | Release date: | 1997-04-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of a phytocyanin, the basic blue protein from cucumber, refined at 1.8 A resolution.
J.Mol.Biol., 262, 1996
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1B25
 | | FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE FROM PYROCOCCUS FURIOSUS | | Descriptor: | IRON/SULFUR CLUSTER, PROTEIN (FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE), TUNGSTOPTERIN | | Authors: | Hu, Y.L, Faham, S, Roy, R, Adams, M.W.W, Rees, D.C. | | Deposit date: | 1998-12-04 | | Release date: | 1999-03-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus: the 1.85 A resolution crystal structure and its mechanistic implications.
J.Mol.Biol., 286, 1999
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2QWZ
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3CDO
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6LRK
 | | Human cGAS catalytic domain bound with compound 40 | | Descriptor: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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2GYT
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2QFQ
 | | E. coli EPSP synthase Pro101Leu liganded with S3P | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | | Authors: | Schonbrunn, E, Healy-Fried, M.L. | | Deposit date: | 2007-06-27 | | Release date: | 2007-10-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
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1E27
 | | Nonstandard peptide binding of HLA-B*5101 complexed with HIV immunodominant epitope KM1(LPPVVAKEI) | | Descriptor: | BETA-2 MICROGLOBULIN LIGHT CHAIN, HIV-1 PEPTIDE (LPPVVAKEI), HLA CLASS I HISTOCOMPATIBILITY ANTIGEN HEAVY CHAIN | | Authors: | Maenaka, K, Maenaka, T, Tomiyama, H, Takiguchi, M, Stuart, D.I, Jones, E.Y. | | Deposit date: | 2000-05-18 | | Release date: | 2000-09-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Nonstandard peptide binding revealed by crystal structures of HLA-B*5101 complexed with HIV immunodominant epitopes.
J Immunol., 165, 2000
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4FV1
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