3CWJ
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![BU of 3cwj by Molmil](/molmil-images/mine/3cwj) | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-04-21 | Release date: | 2009-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 18, 2008
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2BRL
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![BU of 2brl by Molmil](/molmil-images/mine/2brl) | |
1A1Q
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![BU of 1a1q by Molmil](/molmil-images/mine/1a1q) | HEPATITIS C VIRUS NS3 PROTEINASE | Descriptor: | NS3 PROTEINASE, ZINC ION | Authors: | Love, R.A, Parge, H.E, Wickersham, J.A, Hostomsky, Z, Habuka, N, Moomaw, E.W, Adachi, T, Hostomska, Z. | Deposit date: | 1997-12-12 | Release date: | 1998-03-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The crystal structure of hepatitis C virus NS3 proteinase reveals a trypsin-like fold and a structural zinc binding site. Cell(Cambridge,Mass.), 87, 1996
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4B6E
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![BU of 4b6e by Molmil](/molmil-images/mine/4b6e) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | 1H-indazol-7-amine, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | 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. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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4B71
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![BU of 4b71 by Molmil](/molmil-images/mine/4b71) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | 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. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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1QUV
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1CU1
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![BU of 1cu1 by Molmil](/molmil-images/mine/1cu1) | CRYSTAL STRUCTURE OF AN ENZYME COMPLEX FROM HEPATITIS C VIRUS | Descriptor: | PHOSPHATE ION, PROTEIN (PROTEASE/HELICASE NS3), ZINC ION | Authors: | Yao, N, Weber, P.C. | Deposit date: | 1999-08-20 | Release date: | 2000-08-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular views of viral polyprotein processing revealed by the crystal structure of the hepatitis C virus bifunctional protease-helicase. Structure Fold.Des., 7, 1999
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4B73
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![BU of 4b73 by Molmil](/molmil-images/mine/4b73) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | 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. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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5FPY
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![BU of 5fpy by Molmil](/molmil-images/mine/5fpy) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site. | Descriptor: | 5-bromo-1-methyl-1H-indole-2-carboxylic acid, SERINE PROTEASE NS3 | Authors: | Davies, T.G, Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-12-03 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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4B75
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![BU of 4b75 by Molmil](/molmil-images/mine/4b75) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | 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. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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2XWY
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![BU of 2xwy by Molmil](/molmil-images/mine/2xwy) | Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase | Descriptor: | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE | Authors: | Di Marco, S, Baiocco, P. | Deposit date: | 2010-11-06 | Release date: | 2010-12-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase J.Med.Chem., 54, 2011
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3IGV
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![BU of 3igv by Molmil](/molmil-images/mine/3igv) | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor | Descriptor: | N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2009-07-28 | Release date: | 2009-12-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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
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3BSC
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![BU of 3bsc by Molmil](/molmil-images/mine/3bsc) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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5FPS
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![BU of 5fps by Molmil](/molmil-images/mine/5fps) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site. | Descriptor: | 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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4TN2
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![BU of 4tn2 by Molmil](/molmil-images/mine/4tn2) | NS5b in complex with lactam-thiophene carboxylic acids | Descriptor: | 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid, Genome polyprotein | Authors: | Chopra, R. | Deposit date: | 2014-06-02 | Release date: | 2014-09-17 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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5FPT
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![BU of 5fpt by Molmil](/molmil-images/mine/5fpt) | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site. | Descriptor: | (1-methyl-1H-indol-3-yl)acetic acid, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Pathuri, P, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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4A92
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![BU of 4a92 by Molmil](/molmil-images/mine/4a92) | Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor. | Descriptor: | (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE, SERINE PROTEASE NS3, ZINC ION | Authors: | Schiering, N, D'Arcy, A, Simic, O, Eder, J, Raman, P, Svergun, D.I, Bodendorf, U. | Deposit date: | 2011-11-23 | Release date: | 2011-12-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target. Proc.Natl.Acad.Sci.USA, 108, 2011
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4MK7
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5W2E
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![BU of 5w2e by Molmil](/molmil-images/mine/5w2e) | HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876 | Descriptor: | 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide, Genome polyprotein | Authors: | Lesburg, C.A, Ummat, A. | Deposit date: | 2017-06-06 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876. ChemMedChem, 12, 2017
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4K8B
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![BU of 4k8b by Molmil](/molmil-images/mine/4k8b) | Crystal structure of HCV NS3/4A protease complexed with inhibitor | Descriptor: | N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide, NS3 protease, Nonstructural protein, ... | Authors: | Nar, H. | Deposit date: | 2013-04-18 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Ligand bioactive conformation plays a critical role in the design of drugs that target the hepatitis C virus NS3 protease. J.Med.Chem., 57, 2014
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1NS3
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![BU of 1ns3 by Molmil](/molmil-images/mine/1ns3) | STRUCTURE OF HCV PROTEASE (BK STRAIN) | Descriptor: | NS3 PROTEASE, NS4A PEPTIDE, ZINC ION | Authors: | Yan, Y, Munshi, S, Chen, Z. | Deposit date: | 1997-04-05 | Release date: | 1998-04-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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
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1CSJ
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![BU of 1csj by Molmil](/molmil-images/mine/1csj) | CRYSTAL STRUCTURE OF THE RNA-DEPENDENT RNA POLYMERASE OF HEPATITIS C VIRUS | Descriptor: | HEPATITIS C VIRUS RNA POLYMERASE (NS5B) | Authors: | Bressanelli, S, Tomei, L, Roussel, A, Incitti, I, Vitale, R.L, Mathieu, M, De Francesco, R, Rey, F.A. | Deposit date: | 1999-08-18 | Release date: | 1999-11-08 | Last modified: | 2013-02-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus. Proc.Natl.Acad.Sci.USA, 96, 1999
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4MIA
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![BU of 4mia by Molmil](/molmil-images/mine/4mia) | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | Descriptor: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2013-08-30 | Release date: | 2014-05-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase. J.Med.Chem., 57, 2014
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4B6F
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![BU of 4b6f by Molmil](/molmil-images/mine/4b6f) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | 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. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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1NHV
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![BU of 1nhv by Molmil](/molmil-images/mine/1nhv) | Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor | Descriptor: | (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID, HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE | Authors: | 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. | Deposit date: | 2002-12-19 | Release date: | 2003-03-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Non-Nucleoside Analogue Inhibitors Bind to an Allosteric Site on
HCV NS5B Polymerase: Crystal Structures and Mechanism of Inhibition J.Biol.Chem., 278, 2003
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