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PDB: 116 件
3CJ5
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BU of 3cj5 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide, RNA-directed RNA polymerase
著者Hendle, j.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3H5U
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BU of 3h5u by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
分子名称: N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-04-22
公開日2009-09-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3O8B
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BU of 3o8b by Molmil
Visualizing ATP-dependent RNA Translocation by the NS3 Helicase from HCV
分子名称: HCV NS3 protease/helicase, SULFATE ION, ZINC ION
著者Appleby, T.C, Somoza, J.R.
登録日2010-08-02
公開日2011-01-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Visualizing ATP-Dependent RNA Translocation by the NS3 Helicase from HCV.
J.Mol.Biol., 405, 2011
6W4G
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BU of 6w4g by Molmil
Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies
分子名称: 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile, NS5B
著者Harris, S.F.
登録日2020-03-10
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization.
J.Chem.Inf.Model., 60, 2020
2ZKU
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BU of 2zku by Molmil
Structure of hepatitis C virus NS5B polymerase in a new crystal form
分子名称: ACETIC ACID, GLYCEROL, Genome polyprotein
著者Biswal, B.K.
登録日2008-03-31
公開日2009-04-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of Hepatitis C Virus Ns5B Polymerase in a New Crystal Form: Insights Into Oligomerisation and Allosteric Nucleotide Binding Site
To be Published
2WRM
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BU of 2wrm by Molmil
Identification of Novel Allosteric Inhibitors of Hepatitis C Virus NS5B Polymerase Thumb Domain (Site II) by Structure-Based Design
分子名称: (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID, RNA-DIRECTED RNA POLYMERASE
著者Di Marco, S.
登録日2009-09-01
公開日2010-09-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification of Novel Allosteric Inhibitors of Hepatitis C Virus Ns5B Polymerase Thumb Domain (Site II) by Structure-Based Design
To be Published
2D3U
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BU of 2d3u by Molmil
X-ray crystal structure of hepatitis C virus RNA dependent RNA polymerase in complex with non-nucleoside analogue inhibitor
分子名称: 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-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2005-10-02
公開日2006-08-01
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2 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
2FVC
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BU of 2fvc by Molmil
Crystal structure of NS5B BK strain (delta 24) in complex with a 3-(1,1-Dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinone
分子名称: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one, polyprotein
著者Concha, N.O, Wonacott, A, Singh, O.
登録日2006-01-30
公開日2007-01-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献3-(1,1-dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinones, potent inhibitors of hepatitis C virus RNA-dependent RNA polymerase.
J.Med.Chem., 49, 2006
3O8C
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BU of 3o8c by Molmil
Visualizing ATP-dependent RNA Translocation by the NS3 Helicase from HCV
分子名称: HCV NS3 protease/helicase, RNA (5'-R(P*UP*(5BU)P*UP*UP*UP*U)-3'), SULFATE ION, ...
著者Appleby, T.C, Somoza, J.R.
登録日2010-08-02
公開日2011-01-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Visualizing ATP-Dependent RNA Translocation by the NS3 Helicase from HCV.
J.Mol.Biol., 405, 2011
3MF5
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BU of 3mf5 by Molmil
Hepatitis C virus polymerase NS5B (BK) with amide bioisostere thumb site inhibitor
分子名称: 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid, GLYCEROL, RNA-directed RNA polymerase
著者Harris, S.F, Tavares, G, Ghate, M.
登録日2010-04-01
公開日2010-07-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Cyclic amide bioisosterism: Strategic application to the design and synthesis of HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2JC1
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BU of 2jc1 by Molmil
CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223
分子名称: (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)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 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
1NHU
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BU of 1nhu by Molmil
Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor
分子名称: (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID, HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE
著者Wang, M, Ng, K.K.S, Cherney, M.M, Chan, L, Yannopoulos, C.G, Bedard, J, Morin, N, Nguyen-Ba, N, Alaoui-Ismaili, M.H, Bethell, R.C, James, M.N.G.
登録日2002-12-19
公開日2003-03-18
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Non-Nucleoside Analogue Inhibitors Bind to an Allosteric Site on HCV NS5B Polymerase: Crystal Structures and Mechanism of Inhibition
J.Biol.Chem., 278, 2003
2WCX
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BU of 2wcx by Molmil
Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors
分子名称: 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE
著者Di Marco, S.
登録日2009-03-17
公開日2009-08-18
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Optimization of Thienopyrrole-Based Finger-Loop Inhibitors of the Hepatitis C Virus Ns5B Polymerase.
Chemmedchem, 4, 2009
6MVP
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BU of 6mvp by Molmil
HCV NS5B 1b N316 bound to Compound 18
分子名称: (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein
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 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
2WHO
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BU of 2who by Molmil
CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS5B POLYMERASE FROM 1B GENOTYPE IN COMPLEX WITH A NON-NUCLEOSIDE INHIBITOR
分子名称: 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE
著者Di Marco, S.
登録日2009-05-05
公開日2009-08-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification and biological evaluation of a series of 1H-benzo[de]isoquinoline-1,3(2H)-diones as hepatitis C virus NS5B polymerase inhibitors.
J. Med. Chem., 52, 2009
2AX0
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BU of 2ax0 by Molmil
Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5x)
分子名称: 5R-(2E-METHYL-3-PHENYL-ALLYL)-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 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
2HWI
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BU of 2hwi by Molmil
HCV NS5B allosteric inhibitor complex
分子名称: (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID, RNA-directed RNA polymerase (NS5B) (p68)
著者Yao, N.
登録日2006-08-01
公開日2006-11-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
3H5S
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BU of 3h5s by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor
分子名称: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2009-04-22
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3O8D
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BU of 3o8d by Molmil
Visualizing ATP-dependent RNA Translocation by the NS3 Helicase from HCV
分子名称: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, HCV NS3 protease/helicase, ...
著者Appleby, T.C, Somoza, J.R.
登録日2010-08-02
公開日2011-01-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Visualizing ATP-Dependent RNA Translocation by the NS3 Helicase from HCV.
J.Mol.Biol., 405, 2011
4MK9
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BU of 4mk9 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
分子名称: GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MKA
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BU of 4mka by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 13 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide, ...
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4KBI
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BU of 4kbi by Molmil
HCV NS5B GT1B N316Y with CMPD 4
分子名称: 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase
著者Williams, S.P, Kahler, K.M, Shotwell, J.B.
登録日2013-04-23
公開日2013-05-08
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.06 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
3CJ4
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BU of 3cj4 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
分子名称: 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid, NICKEL (II) ION, RNA-directed RNA polymerase
著者Antonysamy, s.s.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
4WXP
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BU of 4wxp by Molmil
X-ray crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor at 2.08 A resolution
分子名称: (1-methyl-1H-indol-3-yl)acetic acid, CHLORIDE ION, NS3-4 protease, ...
著者Davies, D.R.
登録日2014-11-14
公開日2015-12-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor
TO BE PUBLISHED
4MK8
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BU of 4mk8 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide, ...
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2014-01-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013

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