NS3 SERINE PROTEASE
Hepatitis C virus (isolate BK)
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 homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count | Chain A； UniProt 1026–1205 Chain B； UniProt 1026–1205 Chain C； UniProt 1677–1690 Chain D； UniProt 1677–1690 | Not recorded | ZN ZINC ION × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.5；pH 6.5 | Resolution 2.20 Å |
| 2 | Protein homooligomer Homooligomer Protein × 24 PDB declaration: 24-meric（24） Consistent with protein copy count | Chain A； UniProt 1026–1205 Chain B； UniProt 1026–1205 Chain C； UniProt 1677–1690 Chain D； UniProt 1677–1690 | Not recorded | ZN ZINC ION × 12 | X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.5；pH 6.5 | Resolution 2.20 Å |
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 1JXP | 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 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 |
| 1NHU Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor Deposited 2002-12-19 | Different construct Different mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 |
| 2O5D Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study Deposited 2006-12-05 | Different construct Different mutation/modification Different oligomeric state 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：HCV NS5B
|
Not recorded | 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 |
| 2O5D Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study Deposited 2006-12-05 | Different construct Different mutation/modification Different oligomeric state 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：HCV NS5B
|
Not recorded | 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 |
| 2WCX Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors Deposited 2009-03-17 | Different construct Different mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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：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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 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
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 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 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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
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 |
87 other PDB entries and 150 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | POLG_HCVBK |
| Isoform | — |
| PDB entities | 1, 2 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–180； UniProt 1026–1205 Author chain B； PDBConstruct 1–180； UniProt 1026–1205 Author chain C； PDBConstruct 2–15； UniProt 1677–1690 Author chain D； PDBConstruct 2–15； UniProt 1677–1690 |
