3VF7
 
 | | Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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6KPQ
 | | Crystal structure of Zika NS2B-NS3 protease with compound 8 | | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-08-15 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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3Q2G
 | | Adamts1 in complex with a novel N-hydroxyformamide inhibitors | | Descriptor: | A disintegrin and metalloproteinase with thrombospondin motifs 1, CADMIUM ION, MAGNESIUM ION, ... | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2010-12-20 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis
Bioorg.Med.Chem.Lett., 21, 2011
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3VFA
 | | Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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4MCZ
 | | Immune Receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Citrullinated Vimentin, HLA class II histocompatibility antigen, ... | | Authors: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-12-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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7EJQ
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7EJR
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3VFB
 | | Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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4DEE
 | | Aurora A in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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3W1F
 | | Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | | Descriptor: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y. | | Deposit date: | 2012-11-14 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125)
J.Med.Chem., 56, 2013
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4MCY
 | | Immune Receptor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Citrullinated Vimentin, ... | | Authors: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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4DEA
 | | Aurora A in complex with YL1-038-18 | | Descriptor: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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3SJF
 | | X-ray structure of human glutamate carboxypeptidase II in complex with a urea-based inhibitor (A25) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-21 | | Release date: | 2011-10-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
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1RWW
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5B5T
 | | Crystal Structure of Escherichia coli Gamma-Glutamyltranspeptidase in Complex with peptidyl phosphonate inhibitor 1b | | Descriptor: | (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid, CALCIUM ION, Gamma-glutamyltranspeptidase large chain, ... | | Authors: | Wada, K, Fukuyama, K. | | Deposit date: | 2016-05-18 | | Release date: | 2016-09-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Phosphonate-based irreversible inhibitors of human gamma-glutamyl transpeptidase (GGT). GGsTop is a non-toxic and highly selective inhibitor with critical electrostatic interaction with an active-site residue Lys562 for enhanced inhibitory activity
Bioorg.Med.Chem., 24, 2016
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3WC5
 | | Carboxypeptidase B in complex with DD9 | | Descriptor: | (2R)-7-amino-2-(selanylmethyl)heptanoic acid, CACODYLATE ION, Carboxypeptidase B, ... | | Authors: | Yoshimoto, N, Itoh, T, Inaba, Y, Yamamoto, K. | | Deposit date: | 2013-05-24 | | Release date: | 2013-10-02 | | Last modified: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for inhibition of carboxypeptidase B by selenium-containing inhibitor: selenium coordinates to zinc in enzyme.
J.Med.Chem., 56, 2013
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2BOH
 | | Crystal structure of factor Xa in complex with compound "1" | | Descriptor: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR XA | | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | | Deposit date: | 2005-04-11 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
J.Med.Chem., 48, 2005
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2BQ7
 | | Crystal structure of factor Xa in complex with 43 | | Descriptor: | CALCIUM ION, COAGULATION FACTOR X, FACTOR XA, ... | | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | | Deposit date: | 2005-04-27 | | Release date: | 2006-04-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
J.Med.Chem., 48, 2005
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1RWX
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4BCI
 | | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1 | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-01-09 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
J.Med.Chem., 56, 2013
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4BCH
 | | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ... | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-01-09 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (2.958 Å) | | Cite: | Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
J.Med.Chem., 56, 2013
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3SJX
 | | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-22 | | Release date: | 2011-10-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
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4BCK
 | | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-03-06 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
J.Med.Chem., 56, 2013
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4BCJ
 | | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1 | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-01-09 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (3.162 Å) | | Cite: | Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
J.Med.Chem., 56, 2013
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4MD4
 | | Immune Receptor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-12-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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