3VF7
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![BU of 3vf7 by Molmil](/molmil-images/mine/3vf7) | Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | 分子名称: | (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, ... | 著者 | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | 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
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![BU of 6kpq by Molmil](/molmil-images/mine/6kpq) | Crystal structure of Zika NS2B-NS3 protease with compound 8 | 分子名称: | 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 | 著者 | Quek, J.P. | 登録日 | 2019-08-15 | 公開日 | 2020-06-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | 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
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3VFA
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![BU of 3vfa by Molmil](/molmil-images/mine/3vfa) | Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 | 分子名称: | (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, ... | 著者 | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | 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
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![BU of 4mcz by Molmil](/molmil-images/mine/4mcz) | Immune Receptor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Citrullinated Vimentin, HLA class II histocompatibility antigen, ... | 著者 | Scally, S.W, Rossjohn, J. | 登録日 | 2013-08-22 | 公開日 | 2013-12-04 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | 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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![BU of 7ejq by Molmil](/molmil-images/mine/7ejq) | |
7EJR
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3VFB
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![BU of 3vfb by Molmil](/molmil-images/mine/3vfb) | Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 | 分子名称: | (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, ... | 著者 | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | 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
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![BU of 4dee by Molmil](/molmil-images/mine/4dee) | Aurora A in complex with ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-01-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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3W1F
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![BU of 3w1f by Molmil](/molmil-images/mine/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 | 分子名称: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | 著者 | 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. | 登録日 | 2012-11-14 | 公開日 | 2013-06-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 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
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![BU of 4mcy by Molmil](/molmil-images/mine/4mcy) | Immune Receptor | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Citrullinated Vimentin, ... | 著者 | Scally, S.W, Rossjohn, J. | 登録日 | 2013-08-22 | 公開日 | 2013-11-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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
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![BU of 4dea by Molmil](/molmil-images/mine/4dea) | Aurora A in complex with YL1-038-18 | 分子名称: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-01-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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3SJF
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![BU of 3sjf by Molmil](/molmil-images/mine/3sjf) | X-ray structure of human glutamate carboxypeptidase II in complex with a urea-based inhibitor (A25) | 分子名称: | 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, ... | 著者 | 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. | 登録日 | 2011-06-21 | 公開日 | 2011-10-05 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 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
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3WC5
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![BU of 3wc5 by Molmil](/molmil-images/mine/3wc5) | Carboxypeptidase B in complex with DD9 | 分子名称: | (2R)-7-amino-2-(selanylmethyl)heptanoic acid, CACODYLATE ION, Carboxypeptidase B, ... | 著者 | Yoshimoto, N, Itoh, T, Inaba, Y, Yamamoto, K. | 登録日 | 2013-05-24 | 公開日 | 2013-10-02 | 最終更新日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | 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
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![BU of 2boh by Molmil](/molmil-images/mine/2boh) | Crystal structure of factor Xa in complex with compound "1" | 分子名称: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR XA | 著者 | 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. | 登録日 | 2005-04-11 | 公開日 | 2006-04-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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
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![BU of 2bq7 by Molmil](/molmil-images/mine/2bq7) | Crystal structure of factor Xa in complex with 43 | 分子名称: | CALCIUM ION, COAGULATION FACTOR X, FACTOR XA, ... | 著者 | 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. | 登録日 | 2005-04-27 | 公開日 | 2006-04-26 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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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![BU of 1rwx by Molmil](/molmil-images/mine/1rwx) | |
4BCI
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![BU of 4bci by Molmil](/molmil-images/mine/4bci) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | 分子名称: | 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1 | 著者 | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | 登録日 | 2012-10-02 | 公開日 | 2013-01-09 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | 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
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![BU of 4bch by Molmil](/molmil-images/mine/4bch) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | 分子名称: | 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, ... | 著者 | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | 登録日 | 2012-10-02 | 公開日 | 2013-01-09 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (2.958 Å) | 主引用文献 | 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
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![BU of 3sjx by Molmil](/molmil-images/mine/3sjx) | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine | 分子名称: | 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, ... | 著者 | 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. | 登録日 | 2011-06-22 | 公開日 | 2011-10-05 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem., 54, 2011
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4BCK
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![BU of 4bck by Molmil](/molmil-images/mine/4bck) | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | 分子名称: | 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | 著者 | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | 登録日 | 2012-10-02 | 公開日 | 2013-03-06 | 実験手法 | X-RAY DIFFRACTION (2.052 Å) | 主引用文献 | 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
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![BU of 4bcj by Molmil](/molmil-images/mine/4bcj) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | 分子名称: | 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1 | 著者 | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | 登録日 | 2012-10-02 | 公開日 | 2013-01-09 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (3.162 Å) | 主引用文献 | 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
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![BU of 4md4 by Molmil](/molmil-images/mine/4md4) | Immune Receptor | 分子名称: | 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, ... | 著者 | Scally, S.W, Rossjohn, J. | 登録日 | 2013-08-22 | 公開日 | 2013-12-04 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis. J.Exp.Med., 210, 2013
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