Structure of PDB 6cvx Chain A Binding Site BS01

Receptor Information
>6cvx Chain A (length=200) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQV
EGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVD
KDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSP
RPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTM
Ligand information
Ligand IDFH4
InChIInChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
InChIKeySXDJYVUXIXGZPI-GQBWDAOWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(C(C)C)c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C]5(C[CH]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
CACTVS 3.385COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
OpenEye OEToolkits 2.0.6CC(C)c1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6(CC6)C
ACDLabs 12.01C5(C(NC1(C(/C=C)C1)C(=O)NS(C2(CC2)C)(=O)=O)=O)CC(Oc4c(nc3ccc(cc3n4)OC)C(C)C)CN5C(=O)C(C(C)(C)C)NC(OC6CCCC6)=O
OpenEye OEToolkits 2.0.6CC(C)c1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C
FormulaC39 H54 N6 O9 S
NameN-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
ChEMBLCHEMBL4205968
DrugBank
ZINC
PDB chain6cvx Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cvx Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
Resolution1.779 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)		Q62 Y77 H78 V99 D102 R144 L156 K157 G158 S160 F175 R176 A177 A178 D189
Annotation score1
Binding affinityMOAD: Ki=21nM
PDBbind-CN: -logKd/Ki=7.68,Ki=21nM
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
View graph for
Cellular Component
External links
PDB RCSB:6cvx, PDBe:6cvx, PDBj:6cvx
PDBsum6cvx
PubMed30034602
UniProtA0A0B4WYC6

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