3DDG
 
 | | GOLGI MANNOSIDASE II complex with (3R,4R,5R)-3,4-Dihydroxy-5-({[(1R)-2-hydroxy-1 phenylethyl]amino}methyl) methylpyrrolidin-2-one | | 分子名称: | (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Kuntz, D.A, Rose, D.R, Hoffman, D. | | 登録日 | 2008-06-05 | | 公開日 | 2008-07-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Functionalized pyrrolidine inhibitors of human type II alpha-mannosidases as anti-cancer agents: optimizing the fit to the active site
Bioorg.Med.Chem., 16, 2008
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3PHE
 | | HCV NS5B with a bound quinolone inhibitor | | 分子名称: | 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate, HCV encoded nonstructural 5B protein | | 著者 | Somoza, J.R, To, N, Lehoux, I. | | 登録日 | 2010-11-03 | | 公開日 | 2010-11-17 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGF
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | 分子名称: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | 著者 | Sheriff, S. | | 登録日 | 2011-01-24 | | 公開日 | 2011-04-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3IQH
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3QGG
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide | | 分子名称: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide, RNA-directed RNA polymerase, ... | | 著者 | Sheriff, S. | | 登録日 | 2011-01-24 | | 公開日 | 2011-04-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | | 主引用文献 | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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4J22
 | | Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide | | 分子名称: | 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, SULFATE ION, Tankyrase-2, ... | | 著者 | Jansson, A.E, Larsson, E.A, Nordlund, P.L. | | 登録日 | 2013-02-04 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
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4IUE
 | | Tankyrase in complex with 7-(2-fluorophenyl)-4-methyl-1,2-dihydroquinolin-2-one | | 分子名称: | 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one, SULFATE ION, Tankyrase-2, ... | | 著者 | Jansson, A.E, Larsson, E.A, Nordlund, P.L. | | 登録日 | 2013-01-21 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
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4J3M
 | | Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid | | 分子名称: | 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid, GLYCEROL, SULFATE ION, ... | | 著者 | Jansson, A.E, Larsson, E.A, Nordlund, P.L. | | 登録日 | 2013-02-06 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
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4J5J
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4JQH
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3AXW
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4JWL
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3GNW
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 4c | | 分子名称: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase | | 著者 | Nyanguile, O, De Bondt, H. | | 登録日 | 2009-03-18 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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3KR8
 | | Human tankyrase 2 - catalytic PARP domain in complex with an inhibitor XAV939 | | 分子名称: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, SULFATE ION, ... | | 著者 | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | 登録日 | 2009-11-18 | | 公開日 | 2009-12-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis for the interaction between tankyrase-2 and a potent Wnt-signaling inhibitor.
J.Med.Chem., 53, 2010
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3TTZ
 | | Crystal structure of a topoisomerase ATPase inhibitor | | 分子名称: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | | 著者 | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | | 登録日 | 2011-09-15 | | 公開日 | 2011-11-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy.
Bioorg.Med.Chem.Lett., 21, 2011
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3KR7
 | | Human tankyrase 2 - catalytic PARP domain | | 分子名称: | GLYCEROL, SULFATE ION, Tankyrase-2, ... | | 著者 | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | 登録日 | 2009-11-18 | | 公開日 | 2009-12-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structural basis for the interaction between tankyrase-2 and a potent Wnt-signaling inhibitor.
J.Med.Chem., 53, 2010
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3QGE
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | 分子名称: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | 著者 | Sheriff, S. | | 登録日 | 2011-01-24 | | 公開日 | 2011-04-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3KL6
 | | Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one, CALCIUM ION, ... | | 著者 | Aertgeerts, K. | | 登録日 | 2009-11-06 | | 公開日 | 2009-12-01 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor.
J.Med.Chem., 53, 2010
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3G42
 | | Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor | | 分子名称: | ADAM 17, N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan, ZINC ION | | 著者 | Xu, W, Park, K, Gopalsamy, A, Aplasca, A, Zhang, Y.H, Levin, J.I. | | 登録日 | 2009-02-03 | | 公開日 | 2009-05-19 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem., 17, 2009
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4J55
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor 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, Protease | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2013-02-07 | | 公開日 | 2013-05-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
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3BMO
 | | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX4) | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine, ... | | 著者 | Martini, V.P, Iulek, J, Hunter, W.N, Tulloch, L.B. | | 登録日 | 2007-12-13 | | 公開日 | 2008-12-16 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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4J54
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-0519A | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, ACETATE ION, IODIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2013-02-07 | | 公開日 | 2013-05-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
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3U4R
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | 分子名称: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase | | 著者 | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | 登録日 | 2011-10-10 | | 公開日 | 2011-12-07 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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4JMO
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3U4O
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | 分子名称: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | | 著者 | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | 登録日 | 2011-10-10 | | 公開日 | 2011-12-07 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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