Structure of PDB 4wf8 Chain A Binding Site BS02

Receptor Information
>4wf8 Chain A (length=192) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGSVVIVGRINLSGDTAYAQQTRGAAACQETSQTGRDKNQVEGEVQIVST
ATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAP
QGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGS
SGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMR
Ligand information
Ligand ID2R9
InChIInChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
InChIKeyXRWSZZJLZRKHHD-WVWIJVSJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)[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)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=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
ACDLabs 12.01O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3ncc(OC)c4c3cc(Cl)cc4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)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=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
FormulaC35 H46 Cl N5 O9 S
NameN-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide;
Asunaprevir
ChEMBLCHEMBL2105735
DrugBankDB11586
ZINCZINC000085540202
PDB chain4wf8 Chain A Residue 1203 [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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PDB4wf8 Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F1043 H1057 V1078 D1081 L1135 K1136 G1137 S1139 F1154 R1155 A1156 A1157 D1168
Binding residue
(residue number reindexed from 1)		F55 H69 V90 D93 L147 K148 G149 S151 F166 R167 A168 A169 D180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H1057 D1081 G1137 S1139
Catalytic site (residue number reindexed from 1) H69 D93 G149 S151
Enzyme Commision number 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4wf8, PDBe:4wf8, PDBj:4wf8
PDBsum4wf8
PubMed25243902
UniProtX2G809

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