6NM7
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![BU of 6nm7 by Molmil](/molmil-images/mine/6nm7) | PD-L1 IgV domain bound to fragment | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, Programmed cell death 1 ligand 1 | Authors: | Perry, E, Zhao, B. | Deposit date: | 2019-01-10 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.426 Å) | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1). Bioorg. Med. Chem. Lett., 29, 2019
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9BRX
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![BU of 9brx by Molmil](/molmil-images/mine/9brx) | SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 10 | Descriptor: | (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Papain-like protease nsp3, SULFATE ION, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
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9BRW
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![BU of 9brw by Molmil](/molmil-images/mine/9brw) | SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7 | Descriptor: | CHLORIDE ION, N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
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9BRV
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![BU of 9brv by Molmil](/molmil-images/mine/9brv) | SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5 | Descriptor: | CHLORIDE ION, N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
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1NL6
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![BU of 1nl6 by Molmil](/molmil-images/mine/1nl6) | |
1NLJ
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![BU of 1nlj by Molmil](/molmil-images/mine/1nlj) | |
6OX7
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![BU of 6ox7 by Molmil](/molmil-images/mine/6ox7) | The complex of 1918 NS1-ED and the iSH2 domain of the human p85beta subunit of PI3K | Descriptor: | Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta | Authors: | Shen, Q, Zhao, B, Li, P, Cho, J.H. | Deposit date: | 2019-05-13 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Molecular recognition of a host protein by NS1 of pandemic and seasonal influenza A viruses. Proc.Natl.Acad.Sci.USA, 117, 2020
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7RCH
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![BU of 7rch by Molmil](/molmil-images/mine/7rch) | Crystal structure of NS1-ED of Vietnam influenza A virus in complex with the p85-beta-iSH2 domain of human PI3K | Descriptor: | Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta | Authors: | Kim, I, Zhao, B, Li, P, Cho, J.H. | Deposit date: | 2021-07-07 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Energy landscape reshaped by strain-specific mutations underlies epistasis in NS1 evolution of influenza A virus. Nat Commun, 13, 2022
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1HPS
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![BU of 1hps by Molmil](/molmil-images/mine/1hps) | RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE | Descriptor: | 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE, HIV-1 PROTEASE | Authors: | Abdel-Meguid, S, Zhao, B. | Deposit date: | 1994-05-24 | Release date: | 1994-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere. J.Med.Chem., 37, 1994
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1HOS
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7JFL
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![BU of 7jfl by Molmil](/molmil-images/mine/7jfl) | |
7JFM
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1ZYS
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![BU of 1zys by Molmil](/molmil-images/mine/1zys) | Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor | Descriptor: | N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE, SULFATE ION, Serine/threonine-protein kinase Chk1, ... | Authors: | Stavenger, R.A, Zhao, B, Zhou, B.-B.S, Brown, M.J, Lee, D, Holt, D.A. | Deposit date: | 2005-06-10 | Release date: | 2006-06-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyrrolo[2,3-b]pyridines Inhibit the Checkpoint Kinase Chk1 To be Published
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1BGO
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![BU of 1bgo by Molmil](/molmil-images/mine/1bgo) | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | Deposit date: | 1998-05-29 | Release date: | 1999-06-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K J.Am.Chem.Soc., 120, 1998
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1BY8
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![BU of 1by8 by Molmil](/molmil-images/mine/1by8) | THE CRYSTAL STRUCTURE OF HUMAN PROCATHEPSIN K | Descriptor: | PROTEIN (PROCATHEPSIN K) | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-10-27 | Release date: | 1999-10-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structure of human procathepsin K. Biochemistry, 38, 1999
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1BQI
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![BU of 1bqi by Molmil](/molmil-images/mine/1bqi) | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-16 | Release date: | 1999-08-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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1BP4
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![BU of 1bp4 by Molmil](/molmil-images/mine/1bp4) | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-12 | Release date: | 1999-08-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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4X0W
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![BU of 4x0w by Molmil](/molmil-images/mine/4x0w) | The crystal structure of mupain-1-17 in complex with murinised human uPA | Descriptor: | SULFATE ION, Urokinase-type plasminogen activator, mupain-1-17, ... | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | Deposit date: | 2014-11-24 | Release date: | 2015-10-21 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Distinctive binding modes and inhibitory mechanisms of two peptidic inhibitors of urokinase-type plasminogen activator with isomeric P1 residues. Int.J.Biochem.Cell Biol., 62, 2015
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4X1P
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![BU of 4x1p by Molmil](/molmil-images/mine/4x1p) | The crystal structure of mupain-1-17 in complex with murinised human uPA at pH4.6 | Descriptor: | MUPAIN-1-17, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | Deposit date: | 2014-11-25 | Release date: | 2015-10-21 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Distinctive binding modes and inhibitory mechanisms of two peptidic inhibitors of urokinase-type plasminogen activator with isomeric P1 residues. Int.J.Biochem.Cell Biol., 62, 2015
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6U28
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![BU of 6u28 by Molmil](/molmil-images/mine/6u28) | Crystal structure of 1918 NS1-ED W187A in complex with the p85-beta-iSH2 domain of human PI3K | Descriptor: | Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta | Authors: | Cho, J.H, Zhao, B, Savage, N, Li, P. | Deposit date: | 2019-08-19 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Molecular recognition of a host protein by NS1 of pandemic and seasonal influenza A viruses. Proc.Natl.Acad.Sci.USA, 117, 2020
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6UFX
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![BU of 6ufx by Molmil](/molmil-images/mine/6ufx) | WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13) | Descriptor: | N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide, WD repeat-containing protein 5 | Authors: | Rietz, T.A, Fesik, S.W, Zhao, B. | Deposit date: | 2019-09-25 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core. J.Med.Chem., 63, 2020
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6V42
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6V43
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![BU of 6v43 by Molmil](/molmil-images/mine/6v43) | Crystal structure of the flavin oxygenase with cofactor and substrate bound involved in folate catabolism | Descriptor: | FAD/FMN-containing dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, pteridine-2,4(1H,3H)-dione | Authors: | Begley, T.P, Adak, S, Zhao, B, Li, P. | Deposit date: | 2019-11-27 | Release date: | 2020-12-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | A novel flavoenzyme catalyzed Baeyer-Villiger type rearrangement in bacterial folic acid catabolic pathway To Be Published
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4Z8U
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![BU of 4z8u by Molmil](/molmil-images/mine/4z8u) | CRYSTAL STRUCTURE OF AvrRxo1-ORF1:-ORF2 WITH ATP | Descriptor: | ACETATE ION, AvrRxo1-ORF1, AvrRxo1-ORF2, ... | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | Deposit date: | 2015-04-09 | Release date: | 2015-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2. Structure, 23, 2015
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4ROV
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![BU of 4rov by Molmil](/molmil-images/mine/4rov) | The crystal structure of novel APOBEC3G CD2 head-to-tail dimer suggests the binding mode of full-length APOBEC3G to HIV-1 ssDNA | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | Authors: | Lu, X, Zhang, T, Xu, Z, Liu, S, Zhao, B, Lan, W, Wang, C, Ding, J, Cao, C. | Deposit date: | 2014-10-29 | Release date: | 2014-12-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of DNA cytidine deaminase ABOBEC3G catalytic deamination domain suggests a binding mode of full-length enzyme to single-stranded DNA J.Biol.Chem., 290, 2015
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