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PDB: 116 件
3H59
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Hepatitis C virus polymerase NS5B with thiazine inhibitor 2
分子名称: N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-04-21
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids
Bioorg.Med.Chem.Lett., 19, 2009
2D41
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BU of 2d41 by Molmil
X-ray crystal structure of hepatitis C virus RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor
分子名称: 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID, polyprotein
著者Biswal, B.K, Wang, M, Cherney, M.M, Chan, L, Yannopoulos, C.G, Bilimoria, D, Bedard, J, James, M.N.G.
登録日2005-10-05
公開日2006-08-01
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Non-nucleoside Inhibitors Binding to Hepatitis C Virus NS5B Polymerase Reveal a Novel Mechanism of Inhibition
J.Mol.Biol., 361, 2006
2AX1
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Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5ee)
分子名称: 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE, Genome polyprotein, SULFATE ION
著者Powers, J.P, Piper, D.E, Li, Y, Mayorga, V, Anzola, J, Chen, J.M, Jaen, J.C, Lee, G, Liu, J, Peterson, M.G, Tonn, G.R, Ye, Q, Walker, N.P, Wang, Z.
登録日2005-09-02
公開日2006-01-24
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase.
J.Med.Chem., 49, 2006
3CO9
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Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide, RNA-directed RNA polymerase
著者Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日2008-03-27
公開日2009-02-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
3CDE
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Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor
分子名称: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日2008-02-26
公開日2009-03-03
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments.
Bioorg.Med.Chem.Lett., 18, 2008
4KE5
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HCV NS5B GT1B N316Y with GSK5852
分子名称: HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
著者Williams, S.P, Kahler, K.M, Shotwell, J.B.
登録日2013-04-25
公開日2013-05-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4B76
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
6MVQ
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HCV NS5B 1b N316 bound to Compound 31
分子名称: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase
著者Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
登録日2018-10-26
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
2AWZ
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Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5h)
分子名称: 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE, Genome polyprotein, SULFATE ION
著者Powers, J.P, Piper, D.E, Li, Y, Mayorga, V, Anzola, J, Chen, J.M, Jaen, J.C, Lee, G, Liu, J, Peterson, M.G, Tonn, G.R, Ye, Q, Walker, N.P, Wang, Z.
登録日2005-09-02
公開日2006-01-24
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase.
J.Med.Chem., 49, 2006
3GYN
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Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor
分子名称: N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日2009-04-04
公開日2009-12-08
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
3UDL
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3-heterocyclyl quinolone bound to HCV NS5B
分子名称: 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one, HCV NS5B polymerase
著者Somoza, J.R.
登録日2011-10-28
公開日2011-12-21
実験手法X-RAY DIFFRACTION (2.174 Å)
主引用文献Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4B74
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function
Nat.Chem.Biol., 8, 2012
2GC8
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BU of 2gc8 by Molmil
Structure of a Proline Sulfonamide Inhibitor Bound to HCV NS5b Polymerase
分子名称: 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE, RNA-directed RNA polymerase
著者Gopalsamy, A, Chopra, R, Lim, K, Ciszewski, G, Shi, M, Curran, K.J, Sukits, S.F, Svenson, K, Bard, J, Ellingboe, J.W, Agarwal, A, Krishnamurthy, G, Howe, A.Y, Orlowski, M, Feld, B, O'connell, J, Mansour, T.S.
登録日2006-03-13
公開日2006-06-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
1OS5
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Crystal structure of HCV NS5B RNA polymerase complexed with a novel non-competitive inhibitor.
分子名称: 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE, Hepatitis C virus NS5B RNA polymerase
著者Love, R.A, Parge, H.E, Yu, X, Hickey, M.J, Diehl, W, Gao, J, Wriggers, H, Ekker, A, Wang, L, Thomson, J.A, Dragovich, P.S, Fuhrman, S.A.
登録日2003-03-18
公開日2004-03-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystallographic identification of a noncompetitive inhibitor binding site on the hepatitis C virus NS5B RNA polymerase enzyme.
J.Virol., 77, 2003
1JXP
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BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A
分子名称: NS3 SERINE PROTEASE, NS4A, ZINC ION
著者Yan, Y, Munshi, S, Chen, Z.
登録日1997-08-21
公開日1998-01-14
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form.
Protein Sci., 7, 1998
3D5M
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Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称: N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
著者Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日2008-05-16
公開日2009-05-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
2IJN
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Isothiazoles as active-site inhibitors of HCV NS5B polymerase
分子名称: (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE, RNA polymerase NS5B
著者Yan, S, Yao, N.
登録日2006-09-29
公開日2006-11-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Isothiazoles as active-site inhibitors of HCV NS5B polymerase
Bioorg.Med.Chem.Lett., 17, 2007
4IH6
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Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
分子名称: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2012-12-18
公開日2013-07-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
2JC0
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264
分子名称: (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE
著者Wonacott, A, Skarzynski, T, Singh, O.M.
登録日2006-12-18
公開日2007-02-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
J.Med.Chem., 50, 2007
3RVB
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The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479
分子名称: CHLORIDE ION, MAGNESIUM ION, RNA helicase, ...
著者Mather, O, Cheng, R, Schonfield, D, Barker, J.
登録日2011-05-06
公開日2014-09-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The structure of HCV NS3 helicase with inhibitor ITMN-3479
To be Published
2DXS
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Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor
分子名称: Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
著者Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M.
登録日2006-08-30
公開日2006-12-26
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors
J.Med.Chem., 49, 2006
3FQK
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Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor
分子名称: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2009-01-07
公開日2009-02-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
2I1R
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Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure
分子名称: (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE, RNA-directed RNA polymerase (NS5B) (P68)
著者Yao, N, Yan, S.
登録日2006-08-14
公開日2006-10-31
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure.
Bioorg.Med.Chem.Lett., 17, 2007
3G86
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Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor
分子名称: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-02-11
公開日2009-09-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones
Bioorg.Med.Chem.Lett., 19, 2009
2O5D
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Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
分子名称: (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE, HCV
著者Yao, N.
登録日2006-12-05
公開日2007-02-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study.
Bioorg.Med.Chem.Lett., 17, 2007

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