Structure of PDB 5eqs Chain A Binding Site BS01

Receptor Information
>5eqs Chain A (length=192) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVS
TATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQA
PQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSTGSLLSPRPLSYLKG
SSGGPLLCPAGHAVGIFRAAVCTRGVAKAVQFIPVESLETTM
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 chain5eqs Chain A Residue 1201 [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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PDB5eqs Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
Resolution1.839 Å
Binding residue
(original residue number in PDB)		H1057 V1078 D1081 L1135 K1136 G1137 S1139 F1154 R1155 A1156 A1157 Q1168
Binding residue
(residue number reindexed from 1)		H70 V91 D94 L148 K149 G150 S152 F167 R168 A169 A170 Q181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H1057 D1081 G1137 S1139
Catalytic site (residue number reindexed from 1) H70 D94 G150 S152
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:5eqs, PDBe:5eqs, PDBj:5eqs
PDBsum5eqs
PubMed27512818
UniProtA0A0B4WYC6

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