2Q55
| Crystal structure of KK44 bound to HIV-1 protease | Descriptor: | (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-05-31 | Release date: | 2007-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres. J.Med.Chem., 50, 2007
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3CAV
| Crystal structure of 5beta-reductase (AKR1D1) in complex with NADP+ and 5beta-pregnan-3,20-dione | Descriptor: | (5BETA)-PREGNANE-3,20-DIONE, 1,2-ETHANEDIOL, 3-oxo-5-beta-steroid 4-dehydrogenase, ... | Authors: | Faucher, F, Cantin, L, Breton, R. | Deposit date: | 2008-02-20 | Release date: | 2008-07-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of human Delta4-3-ketosteroid 5beta-reductase defines the functional role of the residues of the catalytic tetrad in the steroid double bond reduction mechanism. Biochemistry, 47, 2008
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5Q1E
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q1H
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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3AHH
| H142A mutant of Phosphoketolase from Bifidobacterium Breve complexed with acetyl thiamine diphosphate | Descriptor: | 1,2-ETHANEDIOL, 2-ACETYL-THIAMINE DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Suzuki, R, Katayama, T, Kim, B.-J, Wakagi, T, Shoun, H, Ashida, H, Yamamoto, K, Fushinobu, S. | Deposit date: | 2010-04-22 | Release date: | 2010-08-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of phosphoketolase: thiamine diphosphate-dependent dehydration mechanism J.Biol.Chem., 285, 2010
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3AOT
| Crystal structure of juvenile hormone binding protein from silkworm in its apo form | Descriptor: | DI(HYDROXYETHYL)ETHER, Hemolymph juvenile hormone binding protein, TETRAETHYLENE GLYCOL, ... | Authors: | Fujimoto, Z, Suzuki, R, Shiotsuki, T, Momma, M, Yamazaki, T. | Deposit date: | 2010-10-06 | Release date: | 2011-10-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural mechanism of JH delivery in hemolymph by JHBP of silkworm, Bombyx mori. Sci Rep, 1, 2011
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3HAX
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1UZU
| Glycogen Phosphorylase b in complex with indirubin-5'-sulphonate | Descriptor: | 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, ... | Authors: | Kosmopoulou, M.N, Leonidas, D.D, Chrysina, E.D, Bischler, N, Eisenbrand, G, Sakarellos, C.E, Pauptit, R, Oikonomakos, N.G. | Deposit date: | 2004-03-16 | Release date: | 2004-05-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Binding of the potential antitumour agent indirubin-5-sulphonate at the inhibitor site of rabbit muscle glycogen phosphorylase b. Comparison with ligand binding to pCDK2-cyclin A complex. Eur. J. Biochem., 271, 2004
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2QQP
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3G8V
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3G91
| 1.2 Angstrom structure of the exonuclease III homologue Mth0212 | Descriptor: | DI(HYDROXYETHYL)ETHER, Exodeoxyribonuclease, GLYCEROL, ... | Authors: | Lakomek, K, Dickmanns, A, Ficner, R. | Deposit date: | 2009-02-12 | Release date: | 2010-03-09 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Crystal Structure Analysis of DNA Uridine Endonuclease Mth212 Bound to DNA. J.Mol.Biol., 399, 2010
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4JD2
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5Q0T
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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3AB3
| Crystal structure of p115RhoGEF RGS domain in complex with G alpha 13 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(k) subunit alpha, Guanine nucleotide-binding protein subunit alpha-13, ... | Authors: | Kukimoto-Niino, M, Mishima, C, Shirouzu, M, Kozasa, T, Yokoyama, S. | Deposit date: | 2009-11-30 | Release date: | 2010-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of critical residues in G(alpha)13 for stimulation of p115RhoGEF activity and the structure of the G(alpha)13-p115RhoGEF regulator of G protein signaling homology (RH) domain complex. J.Biol.Chem., 286, 2011
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3WZ6
| Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kuhnert, M, Steuber, H, Diederich, W.E. | Deposit date: | 2014-09-19 | Release date: | 2015-08-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
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1NAS
| SEPIAPTERIN REDUCTASE COMPLEXED WITH N-ACETYL SEROTONIN | Descriptor: | N-ACETYL SEROTONIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OXALOACETATE ION, ... | Authors: | Auerbach, G, Herrmann, A, Bacher, A, Huber, R. | Deposit date: | 1998-03-26 | Release date: | 1999-03-30 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The 1.25 A crystal structure of sepiapterin reductase reveals its binding mode to pterins and brain neurotransmitters. EMBO J., 16, 1997
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3GW8
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5RS7
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 | Descriptor: | 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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3H4K
| Crystal structure of the wild type Thioredoxin glutatione reductase from Schistosoma mansoni in complex with auranofin | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE, GOLD ION, ... | Authors: | Angelucci, F, Dimastrogiovanni, D, Miele, A.E, Boumis, G, Brunori, M, Bellelli, A. | Deposit date: | 2009-04-20 | Release date: | 2009-08-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Inhibition of Schistosoma mansoni thioredoxin-glutathione reductase by auranofin: structural and kinetic aspects. J.Biol.Chem., 284, 2009
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5RPH
| PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A11a | Descriptor: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, Proteinase K, SULFATE ION | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | Deposit date: | 2020-09-23 | Release date: | 2021-05-26 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system. Acta Crystallogr D Struct Biol, 77, 2021
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3H0H
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2H8M
| N-Domain Of Grp94 In Complex With the 2-Iodo-NECA | Descriptor: | (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE, Endoplasmin, PENTAETHYLENE GLYCOL, ... | Authors: | Immormino, R.M, Gewirth, D.T. | Deposit date: | 2006-06-07 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | N-Domain Of Grp94 In Complex With the 2-Iodo-NECA To be Published
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5S20
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 | Descriptor: | (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.037 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4ISN
| Crystal Structure of Matriptase in complex with its inhibitor HAI-1 | Descriptor: | GLUTATHIONE, Kunitz-type protease inhibitor 1, Suppressor of tumorigenicity 14 protein, ... | Authors: | Huang, M.D, Zhao, B.Y, Yuan, C, Li, R. | Deposit date: | 2013-01-16 | Release date: | 2013-03-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structures of matriptase in complex with its inhibitor hepatocyte growth factor activator inhibitor-1. J.Biol.Chem., 288, 2013
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4J0K
| Tannin acyl hydrolase in complex with ethyl gallate | Descriptor: | DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | Authors: | Ren, B, Wu, M, Wang, Q, Peng, X, Wen, H, Chen, Q, McKinstry, W.J. | Deposit date: | 2013-01-31 | Release date: | 2013-05-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of tannase from Lactobacillus plantarum. J.Mol.Biol., 425, 2013
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