Structure of PDB 6bqk Chain B Binding Site BS01

Receptor Information
>6bqk Chain B (length=193) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTA
TQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQ
GSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSS
GGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRSP
Ligand information
Ligand IDZ1E
InChIInChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
InChIKeyPSVSXONHXYMVQH-GGFAASIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C
CACTVS 3.385COc1cnc(O[CH]2C[CH](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C
CACTVS 3.385COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
ACDLabs 12.01C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O
FormulaC34 H44 Cl F2 N5 O9 S
NameN-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
ChEMBLCHEMBL4160876
DrugBank
ZINC
PDB chain6bqk Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bqk Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		H57 V78 D81 L135 K136 G137 S139 F154 R155 A156 A157
Binding residue
(residue number reindexed from 1)		H68 V89 D92 L146 K147 G148 S150 F165 R166 A167 A168
Annotation score1
Binding affinityMOAD: ic50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H68 D92 G148 S150
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6bqk, PDBe:6bqk, PDBj:6bqk
PDBsum6bqk
PubMed29456803
UniProtP27958|POLG_HCV77 Genome polyprotein

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