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2o5d

Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study

Method: X-RAY DIFFRACTION Dmax: 130.4 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

HCV

Hepatitis C virus

UniProt P26663

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 2422–2989 Fragment：HCV NS5B VR1 (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 × 1 X-RAY DIFFRACTION X-ray crystallization conditions：EVAPORATION；pH 5；295 K；20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NaCl, MICRO BATCH,, pH 5.0, EVAPORATION, temperature 295K Resolution 2.20 Å R-free 0.250
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 2422–2989 Fragment：HCV NS5B VR1 (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 × 1 X-RAY DIFFRACTION X-ray crystallization conditions：EVAPORATION；pH 5；295 K；20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NaCl, MICRO BATCH,, pH 5.0, EVAPORATION, temperature 295K Resolution 2.20 Å R-free 0.250

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 2O5D Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1A1Q HEPATITIS C VIRUS NS3 PROTEINASE Deposited 1997-12-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1027–1215（189 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；VAPOR DIFFUSION. PROTEIN MIXED WITH WELL SOLUTION OF: 3.5M NACL, 150MM TRIS-HCL (PH 6.0), 5% PEG400., pH 6.5
Resolution 2.40 Å R-free 0.320
1A1Q HEPATITIS C VIRUS NS3 PROTEINASE Deposited 1997-12-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1027–1215（189 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；VAPOR DIFFUSION. PROTEIN MIXED WITH WELL SOLUTION OF: 3.5M NACL, 150MM TRIS-HCL (PH 6.0), 5% PEG400., pH 6.5
Resolution 2.40 Å R-free 0.320
1A1Q HEPATITIS C VIRUS NS3 PROTEINASE Deposited 1997-12-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1027–1215（189 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；VAPOR DIFFUSION. PROTEIN MIXED WITH WELL SOLUTION OF: 3.5M NACL, 150MM TRIS-HCL (PH 6.0), 5% PEG400., pH 6.5
Resolution 2.40 Å R-free 0.320
1BT7 THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES Deposited 1998-09-01 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1025–1204（180 aa）
Mutation：INS(R180-ASKKKK) ZN ZINC ION × 1 SOLUTION NMR
NMR measurement conditions pH 6.3；298 K
NMR sample composition 90% H2O/5% D2O/ 5% GLYCEROL-D
Resolution not provided
1C2P HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE Deposited 1999-07-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2422–2989（568 aa） Fragment：HCV NS5B
Chain B 2422–2989（568 aa） Fragment：HCV NS5B
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions BATCH；pH 5；295 K；PEG 4000, GLYCEROL, DTT, MES, NACL, pH 5, BATCH, temperature 22K
Resolution 1.90 Å R-free 0.255
1CSJ CRYSTAL STRUCTURE OF THE RNA-DEPENDENT RNA POLYMERASE OF HEPATITIS C VIRUS Deposited 1999-08-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2420–2951（532 aa） Fragment：CATALYTIC DOMAIN
Chain B 2420–2951（532 aa） Fragment：CATALYTIC DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；5% (w/v) PEG 8000, 0.1 M sodium citrate, 5% 2-propanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.80 Å R-free 0.286
1CU1 CRYSTAL STRUCTURE OF AN ENZYME COMPLEX FROM HEPATITIS C VIRUS Deposited 1999-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1689（12 aa）
Chain A 1029–1657（629 aa）
Chain B 1678–1689（12 aa）
Chain B 1029–1657（629 aa）
Not recorded ZN ZINC ION × 2 PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.50 Å R-free 0.260
1GX5 Hepatitis C Virus RNA Polymerase in Complex with GTP and Manganese Deposited 2002-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2420–2955（536 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2420-2955
Non-standard monomer：Yes (specific site not provided by mmCIF) GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MN MANGANESE (II) ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；4% (W/V) PEG 4000, 0.1 M SODIUM CITRATE, 7% 2-PROPANOL, pH 6.80
Resolution 1.70 Å R-free 0.223
1GX6 Hepatitis C Virus RNA polymerase in complex with UTP and manganese Deposited 2002-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2420–2950（531 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2420-2950
Non-standard monomer：Yes (specific site not provided by mmCIF) UTP URIDINE 5'-TRIPHOSPHATE × 6 MN MANGANESE (II) ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；4% (W/V) PEG 4000, 0.1 M SODIUM CITRATE, 7% 2-PROPANOL, pH 6.80
Resolution 1.85 Å R-free 0.229
1JXP BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A Deposited 1997-08-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1026–1205（180 aa）
Chain B 1026–1205（180 aa）
Chain C 1677–1690（14 aa）
Chain D 1677–1690（14 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 2.20 Å
1JXP BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A Deposited 1997-08-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric
Chain A 1026–1205（180 aa）
Chain B 1026–1205（180 aa）
Chain C 1677–1690（14 aa）
Chain D 1677–1690（14 aa）
Not recorded ZN ZINC ION × 12 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 2.20 Å
1NHU Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor Deposited 2002-12-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：residues 2420-2989 of polyprotein
Not recorded 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；18% (w/v) PEG 4000, 0.3 M NaCl, 0.1 M sodium acetate buffer (pH = 5.0), 5 mM 2-mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 7.50
Resolution 2.00 Å R-free 0.256
1NHU Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor Deposited 2002-12-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：residues 2420-2989 of polyprotein
Not recorded 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；18% (w/v) PEG 4000, 0.3 M NaCl, 0.1 M sodium acetate buffer (pH = 5.0), 5 mM 2-mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 7.50
Resolution 2.00 Å R-free 0.256
1NHV Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor Deposited 2002-12-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：residues 2420-2989 of polyprotein
Not recorded 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；18% (w/v) PEG 4000, 0.3 M NaCl, 0.1 M sodium acetate buffer (pH = 5.0), 5 mM 2-mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 7.5
Resolution 2.90 Å R-free 0.280
1NHV Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor Deposited 2002-12-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：residues 2420-2989 of polyprotein
Not recorded 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；18% (w/v) PEG 4000, 0.3 M NaCl, 0.1 M sodium acetate buffer (pH = 5.0), 5 mM 2-mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 7.5
Resolution 2.90 Å R-free 0.280
1NS3 STRUCTURE OF HCV PROTEASE (BK STRAIN) Deposited 1997-04-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1027–1206（180 aa）
Chain B 1027–1206（180 aa）
Chain C 1678–1691（14 aa）
Chain D 1678–1691（14 aa）
Mutation：T220K Mutation：T220K ZN ZINC ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1NS3 STRUCTURE OF HCV PROTEASE (BK STRAIN) Deposited 1997-04-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1027–1206（180 aa）
Chain D 1678–1691（14 aa）
Mutation：T220K ZN ZINC ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1NS3 STRUCTURE OF HCV PROTEASE (BK STRAIN) Deposited 1997-04-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1027–1206（180 aa）
Chain C 1678–1691（14 aa）
Mutation：T220K ZN ZINC ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1NS3 STRUCTURE OF HCV PROTEASE (BK STRAIN) Deposited 1997-04-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric
Chain A 1027–1206（180 aa）
Chain B 1027–1206（180 aa）
Chain C 1678–1691（14 aa）
Chain D 1678–1691（14 aa）
Mutation：T220K Mutation：T220K ZN ZINC ION × 12 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.80 Å
1OS5 Crystal structure of HCV NS5B RNA polymerase complexed with a novel non-competitive inhibitor. Deposited 2003-03-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2987（568 aa）
Mutation：L47Q, F101Y, K114R NH1 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；ammonium sulfate, ammonium acetate, mePEG2000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；ammonium sulfate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；potassium phosphate, sodium citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.251
1QUV CRYSTAL STRUCTURE OF THE RNA DIRECTED RNA POLYMERASE OF HEPATITIS C VIRUS Deposited 1999-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：RESIDUES 2420-2989
Mutation：R2963Q No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295.7 K；HANGING DROP, PEG 4000, SODIUM ACETATE, AMMONIUM ACETATE, TES, pH 6.00, VAPOR DIFFUSION, HANGING DROP, temperature 295.7K
Resolution 2.50 Å R-free 0.316
2AWZ Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5h) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 4 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.15 Å R-free 0.243
2AWZ Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5h) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 2 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.15 Å R-free 0.243
2AX0 Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5x) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 3 5X 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.238
2AX0 Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5x) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 4 5X 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.238
2AX1 Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5ee) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 4 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.229
2AX1 Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5ee) Deposited 2005-09-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2419–2988（570 aa） Fragment：NS5B RNA-directed RNA polymerase
Mutation：V499A,S506N,Q514R,T520I,P540A,S543G,V552T,S563G,L564V,R566H SO4 SULFATE ION × 4 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；200 mM ammonium sulfate, 27% PEG-5000 MME, 100 mM sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.229
2BRK Crystal structure of Hepatitis C virus polymerase in complex with an allosteric inhibitor (compound 1) Deposited 2005-05-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2955（536 aa） Fragment：NS5B CATALYTIC DOMAIN, RESIDUES 2420-2955
Not recorded MN MANGANESE (II) ION × 2 CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.00
Resolution 2.30 Å R-free 0.245
2BRL Crystal structure of Hepatitis C virus polymerase in complex with an allosteric inhibitor (compound 2) Deposited 2005-05-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2955（536 aa） Fragment：NS5B CATALYTIC DOMAIN, RESIDUES 2420-2955
Not recorded MN MANGANESE (II) ION × 2 POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.00
Resolution 2.40 Å R-free 0.255
2DXS Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor Deposited 2006-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2419–2962（544 aa） Fragment：RNA-directed RNA polymerase, RESIDUES 2419-2962
Not recorded JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1M Citrate, 8% PEG 8000, 5% 2-propanol, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.20 Å R-free 0.259
2DXS Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor Deposited 2006-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2419–2962（544 aa） Fragment：RNA-directed RNA polymerase, RESIDUES 2419-2962
Not recorded JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1M Citrate, 8% PEG 8000, 5% 2-propanol, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.20 Å R-free 0.259
2GIQ Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor Deposited 2006-03-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2980（561 aa） Fragment：HCV NS5B
Not recorded NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；50mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.65 Å R-free 0.228
2GIQ Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor Deposited 2006-03-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2980（561 aa） Fragment：HCV NS5B
Not recorded NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；50mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.65 Å R-free 0.228
2GIR Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor Deposited 2006-03-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2980（561 aa） Fragment：HCV NS5B
Not recorded NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；50mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.90 Å R-free 0.238
2GIR Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor Deposited 2006-03-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2980（561 aa） Fragment：HCV NS5B
Not recorded NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；50mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.90 Å R-free 0.238
2HAI Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor. Deposited 2006-06-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2419–2988（570 aa） Fragment：Residues 2419-2988
Mutation：K114R, L47Q, F101Y Non-standard monomer：Yes (specific site not provided by mmCIF) PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；30% MePEG 2000, 0.2M ammonium sulfate, 0.1M ammonium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.58 Å R-free 0.236
2HWH HCV NS5B allosteric inhibitor complex Deposited 2006-08-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NACL, pH 5, MICRO BATCH, pH 5.0, EVAPORATION, temperature 295K
Resolution 2.30 Å R-free 0.277
2HWH HCV NS5B allosteric inhibitor complex Deposited 2006-08-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NACL, pH 5, MICRO BATCH, pH 5.0, EVAPORATION, temperature 295K
Resolution 2.30 Å R-free 0.277
2HWI HCV NS5B allosteric inhibitor complex Deposited 2006-08-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20%PEG4000, 5mM DTT, 0.5M MES, 1.0M NaCl, PH5, Micro batch, pH 5.0, EVAPORATION, temperature 295K
Resolution 2.00 Å R-free 0.259
2HWI HCV NS5B allosteric inhibitor complex Deposited 2006-08-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20%PEG4000, 5mM DTT, 0.5M MES, 1.0M NaCl, PH5, Micro batch, pH 5.0, EVAPORATION, temperature 295K
Resolution 2.00 Å R-free 0.259
2I1R Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure Deposited 2006-08-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20% PEG400, 5mM DTT, 0.5M MES, 1.0M NaCl, Microbatch, EVAPORATION, temperature 295K
Resolution 2.20 Å R-free 0.277
2I1R Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure Deposited 2006-08-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2988（568 aa） Fragment：HCV NS5B
Not recorded VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5；295 K；20% PEG400, 5mM DTT, 0.5M MES, 1.0M NaCl, Microbatch, EVAPORATION, temperature 295K
Resolution 2.20 Å R-free 0.277
2WCX Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors Deposited 2009-03-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2955（536 aa） Fragment：NS5B, RESIDUES 2420-2955
Not recorded MN MANGANESE (II) ION × 2 VGC 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.0
Resolution 2.00 Å R-free 0.209
2WHO CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS5B POLYMERASE FROM 1B GENOTYPE IN COMPLEX WITH A NON-NUCLEOSIDE INHIBITOR Deposited 2009-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2955（536 aa） Fragment：NS5B, RESIDUES 2420-2955
Not recorded MN MANGANESE (II) ION × 2 VGI 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.0
Resolution 2.00 Å R-free 0.266
2WHO CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS5B POLYMERASE FROM 1B GENOTYPE IN COMPLEX WITH A NON-NUCLEOSIDE INHIBITOR Deposited 2009-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2955（536 aa） Fragment：NS5B, RESIDUES 2420-2955
Not recorded MN MANGANESE (II) ION × 2 VGI 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.0
Resolution 2.00 Å R-free 0.266
2WRM Identification of Novel Allosteric Inhibitors of Hepatitis C Virus NS5B Polymerase Thumb Domain (Site II) by Structure-Based Design Deposited 2009-09-01 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2420–2955（536 aa） Fragment：NS5B, RESIDUES 2420-2955
Not recorded QQ3 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID × 6 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；pH 6.0
Resolution 1.95 Å R-free 0.244
2XWY Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase Deposited 2010-11-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2955（536 aa） Fragment：NS5B, RESIDUES 2420-2955
Not recorded IB8 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；277 K；SOAKING WITH COMPOUND MK3281 WAS PERFORMED AT 4 DEG C BY TRANSFERRING THE APO-NS5B CRYSTALS FOR 10 MIN IN A SOLUTION CONTAINING 100 MM 2-MORPHOLINOETHANESULFONIC ACID (MES), PH 6.0, 14% POLYETHYLENE GLYCOL (PEG) 8,000, 14% 2- PROPANOL, 2.5 MM TCEP, 10 MM MNCL2 AND 2.5 MM OF COMPOUND MK3281. THE CRYSTALS WERE THEN TRANSFERRED FOR 1 MIN TO A CRYO-PROTECTANT SOLUTION CONTAINING 100 MM MES PH 6.0, 14% POLYETHYLENE GLYCOL PEG 8,000, 14% 2-PROPANOL, 18% 2-METHYL-2,5 PENTANEDIOL (MPD), 2.5 MM TCEP, 5 MM MNCL2 AND 1.25 MM COMPOUND MK3281 AND THEN PLUNGED DIRECTLY INTO LIQUID NITROGEN.
Resolution 2.53 Å R-free 0.310
3BR9 Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：catalytic domain (residues 2420-2989)
Mutation：Q544R DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate, 5 mM DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.251
3BR9 Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：catalytic domain (residues 2420-2989)
Mutation：Q544R DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate, 5 mM DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.251
3BSA Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV NS5B catalytic domain, residues 2420-2989 of polyprotein
Mutation：Q544R 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.299
3BSA Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV NS5B catalytic domain, residues 2420-2989 of polyprotein
Mutation：Q544R 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.299
3BSC Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV NS5B catalytic domain, residues 2420-2989 of polyprotein
Mutation：Q544R 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 mM Ammonium Sulfate, 100 mM Sodium Acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.65 Å R-free 0.277
3BSC Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor Deposited 2007-12-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV NS5B catalytic domain, residues 2420-2989 of polyprotein
Mutation：Q544R 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 mM Ammonium Sulfate, 100 mM Sodium Acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.65 Å R-free 0.277
3CDE Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor Deposited 2008-02-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (UNP RESIDUES 2420-2989)
Mutation：R544Q N3H 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, transferred to pH 7.6 for soaking, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.228
3CDE Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor Deposited 2008-02-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (UNP RESIDUES 2420-2989)
Mutation：R544Q N3H 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, transferred to pH 7.6 for soaking, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.228
3CIZ Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.87 Å R-free 0.235
3CIZ Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded ZN ZINC ION × 1 SX1 2-amino-5-bromobenzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.87 Å R-free 0.235
3CIZ Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments Deposited 2008-03-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2421–2989（569 aa）
Chain B 2421–2989（569 aa）
Not recorded ZN ZINC ION × 2 SX1 2-amino-5-bromobenzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.87 Å R-free 0.235
3CJ0 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded SX2 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.90 Å R-free 0.230
3CJ0 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded SX2 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.90 Å R-free 0.230
3CJ2 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded NI NICKEL (II) ION × 2 SX3 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.75 Å R-free 0.260
3CJ2 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded SX3 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.75 Å R-free 0.260
3CJ3 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded NI NICKEL (II) ION × 1 SX4 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.87 Å R-free 0.268
3CJ3 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded NI NICKEL (II) ION × 1 SX4 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.87 Å R-free 0.268
3CJ4 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded NI NICKEL (II) ION × 1 SX5 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 2.07 Å R-free 0.278
3CJ4 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded NI NICKEL (II) ION × 1 SX5 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 2.07 Å R-free 0.278
3CJ5 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded SX6 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.92 Å R-free 0.256
3CJ5 Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments Deposited 2008-03-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded SX6 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.9；292 K；8-11% GLYCEROL, 20-24% PEG 4000,50 mM Sodium CITRATE, pH 4.9, VAPOR DIFFUSION, temperature 292K
Resolution 1.92 Å R-free 0.256
3CO9 Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-03-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 2420-2989)
Mutation：Q544R 3MS 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, Transferred to pH 7.6 for compound soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.266
3CO9 Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-03-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 2420-2989)
Mutation：Q544R 3MS 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, Transferred to pH 7.6 for compound soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.266
3CVK Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-04-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 2420-2989)
Mutation：Q544R N34 N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERED TO PH 7.6 FOR LIGAND SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.31 Å R-free 0.272
3CVK Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-04-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 2420-2989)
Mutation：Q544R N34 N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERED TO PH 7.6 FOR LIGAND SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.31 Å R-free 0.272
3D28 Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor Deposited 2008-05-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2420-2989
Mutation：R2963Q B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED to PH 7.6 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.312
3D28 Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor Deposited 2008-05-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2420-2989
Mutation：R2963Q B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED to PH 7.6 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.312
3D5M Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-05-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：catalytic domain (residues 2420-2989)
Mutation：R544Q 4MS 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED TO PH 7.4 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.261
3D5M Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-05-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：catalytic domain (residues 2420-2989)
Mutation：R544Q 4MS 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED TO PH 7.4 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.261
3E51 Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-08-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：catalytic domain, residues 2420-2989
Mutation：R544Q N35 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM ammonium sulfate, 100 MM sodium acetate, 5 MM DTT, PH 4.7, transferred to PH 7.6 for soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.271
3E51 Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor Deposited 2008-08-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：catalytic domain, residues 2420-2989
Mutation：R544Q N35 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM ammonium sulfate, 100 MM sodium acetate, 5 MM DTT, PH 4.7, transferred to PH 7.6 for soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.271
3FQK Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor Deposited 2009-01-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded 79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate, 7.5% glycerol, 24% PEG 4000, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.264
3FQK Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor Deposited 2009-01-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded 79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate, 7.5% glycerol, 24% PEG 4000, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.264
3FRZ Crystal Structure of HCV NS5B RNA polymerase in complex with PF868554 Deposited 2009-01-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：sequence database residues 2420-2989
Mutation：K114R, L47Q, F101Y, V59D AG0 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one × 1 AG6 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide × 1 BME BETA-MERCAPTOETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；Stock crystals generated from 2uL Protein:AG9322(1:5)+ 2uL precipitant equilibrated against reservoir 18.0% PEG 3K, 0.1M Citrate pH 5.5, 14% Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.86 Å R-free 0.221
3G86 Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor Deposited 2009-02-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded T18 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 × 1 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.9；293 K；50 mM Na Citrate pH 4.9, 24% PEG 4000, 7.5% glycerol, soaking liquor containing 30% glycerol, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.238
3G86 Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor Deposited 2009-02-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded T18 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 × 1 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.9；293 K；50 mM Na Citrate pH 4.9, 24% PEG 4000, 7.5% glycerol, soaking liquor containing 30% glycerol, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.238
3GYN Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor Deposited 2009-04-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：Residues 2420-2989
Mutation：R2963Q B42 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.7；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, TRANSFERRED TO PH 7.6 FOR SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.15 Å R-free 0.276
3GYN Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor Deposited 2009-04-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：Residues 2420-2989
Mutation：R2963Q B42 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.7；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, TRANSFERRED TO PH 7.6 FOR SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.15 Å R-free 0.276
3H2L Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor Deposited 2009-04-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：Catalytic domain: UNP residues 2420-2989
Mutation：R544Q YAK N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.7；298 K；20% PEG 4000, 50 mM Ammonium sulfate, 100 mM Sodium acetate pH 4.7, 5 mM DTT, transferred to pH 7.6 for soaking, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.258
3H2L Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor Deposited 2009-04-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：Catalytic domain: UNP residues 2420-2989
Mutation：R544Q YAK N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.7；298 K；20% PEG 4000, 50 mM Ammonium sulfate, 100 mM Sodium acetate pH 4.7, 5 mM DTT, transferred to pH 7.6 for soaking, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.258
3H59 Hepatitis C virus polymerase NS5B with thiazine inhibitor 2 Deposited 2009-04-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H59 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.246
3H59 Hepatitis C virus polymerase NS5B with thiazine inhibitor 2 Deposited 2009-04-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H59 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.246
3H5S Hepatitis C virus polymerase NS5B with saccharin inhibitor Deposited 2009-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H5S (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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.00 Å R-free 0.250
3H5S Hepatitis C virus polymerase NS5B with saccharin inhibitor Deposited 2009-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H5S (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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.00 Å R-free 0.250
3H5U Hepatitis C virus polymerase NS5B with saccharin inhibitor 1 Deposited 2009-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H5U 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 24% PEG 3350, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.95 Å R-free 0.259
3H5U Hepatitis C virus polymerase NS5B with saccharin inhibitor 1 Deposited 2009-04-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：sequence database residues 2421-2989
Not recorded H5U 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；50 mM Na Citrate pH 4.9, 24% PEG 3350, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.95 Å R-free 0.259
3H98 Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative Deposited 2009-04-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；296 K；12-17.5% PEG 4000, 8-11% glycerol, 100mM sodium citrate pH 4.5-6.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Resolution 1.90 Å R-free 0.274
3H98 Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative Deposited 2009-04-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；296 K；12-17.5% PEG 4000, 8-11% glycerol, 100mM sodium citrate pH 4.5-6.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Resolution 1.90 Å R-free 0.274
3IGV Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor Deposited 2009-07-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：RESIDUES 2420-2989
Mutation：R544Q B80 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED TO PH 7.6 FOR LIGAND SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.60 Å R-free 0.301
3IGV Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor Deposited 2009-07-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：RESIDUES 2420-2989
Mutation：R544Q B80 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；298 K；20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, PH 4.7, TRANSFERRED TO PH 7.6 FOR LIGAND SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.60 Å R-free 0.301
3MF5 Hepatitis C virus polymerase NS5B (BK) with amide bioisostere thumb site inhibitor Deposited 2010-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2421–2989（569 aa） Fragment：UNP residues 2421-2989
Chain B 2421–2989（569 aa） Fragment：UNP residues 2421-2989
Not recorded HJZ 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；273 K；26% PEG 4000, 7.5% glycerol, 50 mM Na citrate pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 273K
Resolution 2.00 Å R-free 0.222
3MF5 Hepatitis C virus polymerase NS5B (BK) with amide bioisostere thumb site inhibitor Deposited 2010-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2421–2989（569 aa） Fragment：UNP residues 2421-2989
Chain B 2421–2989（569 aa） Fragment：UNP residues 2421-2989
Not recorded HJZ 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；273 K；26% PEG 4000, 7.5% glycerol, 50 mM Na citrate pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 273K
Resolution 2.00 Å R-free 0.222
3RVB The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479 Deposited 2011-05-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1186–1658（473 aa） Fragment：UNP residues 1186-1658
Not recorded I79 {1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid × 2 MG MAGNESIUM ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；296 K；0.6-1.0M Sodium citrate tribasic, 175-250mM NaCl, 100mM Tris pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Resolution 2.20 Å R-free 0.287
4A92 Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor. Deposited 2011-11-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：PROTEASE/HELICASE
Chain A 1029–1657（629 aa） Fragment：PROTEASE/HELICASE
Chain B 1678–1690（13 aa） Fragment：PROTEASE/HELICASE
Chain B 1029–1657（629 aa） Fragment：PROTEASE/HELICASE
Mutation：YES Mutation：YES Mutation：YES Mutation：YES ZN ZINC ION × 2 F9K (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 × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；PROTEIN AT 8.75 MG/ML IN 25MM TRIS PH 7.5, 10% GLYCEROL, 1M NACL, 1MM TCEP, 0.1% BETA-OCTYL-GLUCOSIDE; HANGING DROP VAPOR DIFFUSION. RESERVOIR: 20% PME2000, 200 MM NA THIOCYANATE; MICRO-SEEDED (SEED-BEAD).
Resolution 2.73 Å R-free 0.231
4B6E Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1689（12 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain A 1029–1657（629 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain B 1678–1689（12 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain B 1029–1657（629 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Not recorded SO4 SULFATE ION × 2 10L 1H-indazol-7-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.46 Å R-free 0.257
4B6F Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1689（12 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain A 1029–1657（629 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain B 1678–1689（12 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Chain B 1029–1657（629 aa） Fragment：RESIDUES 1678-1689, RESIDUES 1029-1657
Not recorded SO4 SULFATE ION × 2 20L (4-phenoxyphenyl)methylazanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD) IN HANGING DROP CRYSTALLISATION AT 20C.
Resolution 2.89 Å R-free 0.259
4B71 Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain A 1029–1657（629 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain B 1678–1690（13 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain B 1029–1657（629 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Not recorded DJL (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.50 Å R-free 0.274
4B73 Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain A 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Not recorded 4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.50 Å R-free 0.264
4B74 Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain A 1029–1657（629 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain B 1678–1690（13 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Chain B 1029–1657（629 aa） Fragment：RESIDUES 1678-1690 AND 1029-1657
Not recorded 1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.18 Å R-free 0.243
4B75 Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain A 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Mutation：YES Mutation：YES Mutation：YES Mutation：YES 4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.53 Å R-free 0.250
4B76 Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain A 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1678–1690（13 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Chain B 1029–1657（629 aa） Fragment：PROTEASE AND HELICASE DOMAINS, RESIDUES 1678-1690,1029-1657
Not recorded PW1 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD)
Resolution 2.14 Å R-free 0.253
4EO6 HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres Deposited 2012-04-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2422–2989（568 aa） Fragment：UNP residues 2422-2989
Mutation：T329V, V338A, R544Q 0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；15-20% PEG 4000, 10 % glycerol, 100 mM sodium acetate, pH 4.8-5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.79 Å R-free 0.221
4EO6 HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres Deposited 2012-04-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2422–2989（568 aa） Fragment：UNP residues 2422-2989
Mutation：T329V, V338A, R544Q 0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；15-20% PEG 4000, 10 % glycerol, 100 mM sodium acetate, pH 4.8-5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.79 Å R-free 0.221
4EO8 HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres Deposited 2012-04-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2422–2989（568 aa） Fragment：UNP residues 2422-2989
Mutation：T329V, V338A, R544Q 0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；15-20% PEG 4000, 10 % glycerol, 100 mM sodium acetate, pH 4.8-5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.80 Å R-free 0.220
4EO8 HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres Deposited 2012-04-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2422–2989（568 aa） Fragment：UNP residues 2422-2989
Mutation：T329V, V338A, R544Q 0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；15-20% PEG 4000, 10 % glycerol, 100 mM sodium acetate, pH 4.8-5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.80 Å R-free 0.220
4IH5 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded 12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 1.90 Å R-free 0.228
4IH5 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded 12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 1.90 Å R-free 0.228
4IH6 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded 1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 2.20 Å R-free 0.241
4IH6 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded 1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 2.20 Å R-free 0.241
4IH7 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa）
Not recorded ZN ZINC ION × 1 1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 2.30 Å R-free 0.264
4IH7 Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds Deposited 2012-12-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa）
Not recorded ZN ZINC ION × 1 1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；298 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K
Resolution 2.30 Å R-free 0.264
4KAI HCV NS5B GT1B N316 with GSK5852A Deposited 2013-04-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV NS5B,delta 21 BK, genotype 1b, triple mutant
Mutation：L47Q,F101Y,K114R 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.30 Å R-free 0.240
4KAI HCV NS5B GT1B N316 with GSK5852A Deposited 2013-04-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV NS5B,delta 21 BK, genotype 1b, triple mutant
Mutation：L47Q,F101Y,K114R 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.30 Å R-free 0.240
4KB7 HCV NS5B GT1B N316Y with CMPD 32 Deposited 2013-04-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 1.85 Å R-free 0.241
4KB7 HCV NS5B GT1B N316Y with CMPD 32 Deposited 2013-04-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 1.85 Å R-free 0.241
4KBI HCV NS5B GT1B N316Y with CMPD 4 Deposited 2013-04-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 1C0 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.06 Å R-free 0.250
4KBI HCV NS5B GT1B N316Y with CMPD 4 Deposited 2013-04-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 1C0 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.06 Å R-free 0.250
4KE5 HCV NS5B GT1B N316Y with GSK5852 Deposited 2013-04-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.11 Å R-free 0.262
4KE5 HCV NS5B GT1B N316Y with GSK5852 Deposited 2013-04-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa） Fragment：HCV Polymerase 1-572
Mutation：L47Q, F101Y, K114R, N316Y 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；298 K；0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K
Resolution 2.11 Å R-free 0.262
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) Deposited 2013-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded ZN ZINC ION × 1 28L N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.64；292 K；24% peg 4000, 7.5% glycerol, 50 mM sodium citrate pH 4.64, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.80 Å R-free 0.279
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) Deposited 2013-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded ZN ZINC ION × 1 28L N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.64；292 K；24% peg 4000, 7.5% glycerol, 50 mM sodium citrate pH 4.64, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.80 Å R-free 0.279
4MIB Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) Deposited 2013-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded DMS DIMETHYL SULFOXIDE × 1 28M N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.30 Å R-free 0.248
4MIB Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) Deposited 2013-08-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded 28M N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.30 Å R-free 0.248
4MK7 Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 2.80 Å R-free 0.272
4MK7 Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded DMS DIMETHYL SULFOXIDE × 1 28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 2.80 Å R-free 0.272
4MK8 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded DMS DIMETHYL SULFOXIDE × 1 28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 2.09 Å R-free 0.250
4MK8 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded DMS DIMETHYL SULFOXIDE × 2 28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 2.09 Å R-free 0.250
4MK9 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded 28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Tris pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.05 Å R-free 0.226
4MK9 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded 28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Tris pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.05 Å R-free 0.226
4MKA 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded GOL GLYCEROL × 1 2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；26% PEG 4000, 7.5% glycerol, 50 Tris pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.05 Å R-free 0.217
4MKA 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) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded GOL GLYCEROL × 1 2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；26% PEG 4000, 7.5% glycerol, 50 Tris pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.05 Å R-free 0.217
4MKB Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded 28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 1.90 Å R-free 0.221
4MKB Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide) Deposited 2013-09-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2989（569 aa） Fragment：UNP RESIDUES 2421-2989
Not recorded 28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；292 K；26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K
Resolution 1.90 Å R-free 0.221
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. Deposited 2015-12-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1029–1657（629 aa）
Chain B 1029–1657（629 aa）
Not recorded UP8 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；10.0%V/V MPD, 0.2M MES/NAOH, 15.0%W/V PEG 6000. PROTEIN CONC. = 6 MG/ML., pH 6.6
Resolution 2.68 Å R-free 0.251
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. Deposited 2015-12-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1029–1657（629 aa）
Chain B 1029–1657（629 aa）
Not recorded 3VY (1-methyl-1H-indol-3-yl)acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH, 18% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2, 4-PENTANDIOL (MPD). PROTEIN CONC. = 7.5 MG/ML., pH 6.6
Resolution 2.72 Å R-free 0.251
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. Deposited 2015-12-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1029–1657（629 aa）
Chain B 1029–1657（629 aa）
Not recorded R2N 5-bromo-1-methyl-1H-indole-2-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；0.2M MES/NAOH, 14% W/V PEG 6000, 10% V/V MPD. PROTEIN CONC. = 6 MG/ML., pH 6.6
Resolution 2.52 Å R-free 0.241
5W2E HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876 Deposited 2017-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2422–2989（568 aa） Fragment：UNP residues 3-570
Not recorded 9VY 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；14.0 w/v polyethylene glycol 4000 0.1 M MES pH 5.8 5mM DTT 10.0 w/v glycerol
Resolution 2.80 Å R-free 0.239
5W2E HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876 Deposited 2017-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2422–2989（568 aa） Fragment：UNP residues 3-570
Not recorded 9VY 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；14.0 w/v polyethylene glycol 4000 0.1 M MES pH 5.8 5mM DTT 10.0 w/v glycerol
Resolution 2.80 Å R-free 0.239
6MVP HCV NS5B 1b N316 bound to Compound 18 Deposited 2018-10-26 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2420–2989（570 aa）
Not recorded K4S (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M Na Citrate pH5.0, 10% glycerol, 15% PEG3350
Resolution 2.00 Å R-free 0.242
6MVP HCV NS5B 1b N316 bound to Compound 18 Deposited 2018-10-26 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2420–2989（570 aa）
Not recorded K4S (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M Na Citrate pH5.0, 10% glycerol, 15% PEG3350
Resolution 2.00 Å R-free 0.242
6W4G Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies Deposited 2020-03-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2421–2981（561 aa） Fragment：UNP residues 2421-2981
Not recorded SL4 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mm sodium citrate, pH 4.9, 26% PEG4000, 7.5% glycerol
Resolution 1.95 Å R-free 0.247
6W4G Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies Deposited 2020-03-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2421–2981（561 aa） Fragment：UNP residues 2421-2981
Not recorded SL4 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mm sodium citrate, pH 4.9, 26% PEG4000, 7.5% glycerol
Resolution 1.95 Å R-free 0.247
8OHM CRYSTAL STRUCTURE OF RNA HELICASE FROM GENOTYPE 1B HEPATITIS C VIRUS: MECHANISM OF UNWINDING DUPLEX RNA Deposited 1998-03-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1216–1650（435 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.6；pH 5.6
Resolution 2.30 Å R-free 0.303

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View Construct and Data Evidence
UniProt name POLG_HCVBK
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 9–576； UniProt 2422–2989 Author chain B； PDBConstruct 9–576； UniProt 2422–2989

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 2o5d

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 2o5d
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2. Structure Basics 2. Structure Basics

Entry ID entry_id2o5d
Deposition date deposition_date2006-12-05
Structure title titleThiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
Keywords keywords;HCV, NS5B, Viral RNA-directed RNA polymerase, RdRP, allosteric inhibitor, HCV inhibitor complex, structure-based drug design, viral protein ;; VIRAL PROTEIN
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier38.04 Å
Radius of gyration Rg (electron density) rg_electron38.49 Å
Forward intensity I(0) i0242494000.00
Molecular weight molecular_weight125410.0 kDa
Excluded volume excluded_volume156660 ų
Envelope volume envelope_volume197920 ų
Hydration-shell volume shell_volume45165 ų
Envelope diameter envelope_diameter141.5 Å
Shell Rg shell_rg41.73 Å
Envelope Rg envelope_rg38.37 Å
Shape Rg shape_rg38.51 Å
Total Rg total_rg38.63 Å
Total atoms total_atoms8797
Residues n_residues1120
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax130.4 Å
Rg (real space) rg_real38.49 Å
Rg uncertainty (real space) rg_real_error1.21 Å
I(0) (real space) i0_real2.4250e+08
I(0) uncertainty (real space) i0_real_error4.1280e+06
Rg (reciprocal space) rg_reciprocal38.22 Å
I(0) (reciprocal space) i0_reciprocal242400000.0000
Solution quality estimate total_estimate0.8056
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary37.3 Å
Skewness Skewness skewness0.598
Kurtosis Kurtosis kurtosis-0.225
Angular range angular_range— – 0.2100 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha37990000.0000
Real-space data points n_real_points43
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.692; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.892; Smooth: 0.502
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (4 domains)

Domain ID domain_idd2o5da2
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.8 — DNA/RNA polymerases
Superfamily Superfamily superfamilye.8.1 — DNA/RNA polymerases
Family Family familye.8.1.4 — RNA-dependent RNA-polymerase
Domain ID domain_idd2o5da3
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags
Domain ID domain_idd2o5db2
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.8 — DNA/RNA polymerases
Superfamily Superfamily superfamilye.8.1 — DNA/RNA polymerases
Family Family familye.8.1.4 — RNA-dependent RNA-polymerase
Domain ID domain_idd2o5db3
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id2o5dA03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
Domain ID domain_id2o5dB03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily270 — Reverse transcriptase/Diguanylate cyclase domain
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8. Citations (1)

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9. Files and Curves (10)