Structure of PDB 6cvy Chain A Binding Site BS02

Receptor Information
>6cvy Chain A (length=200) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVE
GEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDK
DLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPR
PISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMR
Ligand information
Ligand IDFHD
InChIInChI=1S/C36H49ClN6O9S/c1-8-10-11-16-51-33(47)40-27(34(3,4)5)31(45)43-20-23(52-30-28(37)38-24-13-12-22(50-7)17-25(24)39-30)18-26(43)29(44)41-36(19-21(36)9-2)32(46)42-53(48,49)35(6)14-15-35/h9,12-13,17,21,23,26-27H,2,8,10-11,14-16,18-20H2,1,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,26+,27-,36-/m1/s1
InChIKeyGCSLYGDUYMRXAE-BTMIYQIWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(CC(CN1C(C(C(C)(C)C)NC(=O)OCCCCC)=O)Oc3c(nc2ccc(cc2n3)OC)Cl)C(NC4(C(/C=C)C4)C(NS(C5(CC5)C)(=O)=O)=O)=O
OpenEye OEToolkits 2.0.6CCCCCOC(=O)NC(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(C)C
CACTVS 3.385CCCCCOC(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[CH]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C
OpenEye OEToolkits 2.0.6CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(C)C
CACTVS 3.385CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C
FormulaC36 H49 Cl N6 O9 S
Name3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain6cvy Chain A Residue 1205 [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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PDB6cvy Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		Q1041 Y1056 H1057 V1078 D1081 R1123 L1135 K1136 G1137 S1139 F1154 R1155 A1156 A1157 D1168
Binding residue
(residue number reindexed from 1)		Q61 Y76 H77 V98 D101 R143 L155 K156 G157 S159 F174 R175 A176 A177 D188
Annotation score1
Binding affinityMOAD: Ki=3.9nM
PDBbind-CN: -logKd/Ki=8.41,Ki=3.9nM
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0019062 virion attachment to host cell
GO:0019087 transformation of host cell by virus
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0044423 virion component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cvy, PDBe:6cvy, PDBj:6cvy
PDBsum6cvy
PubMed30034602
UniProtA0A0B4WYC6

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