Structure of PDB 4i33 Chain B Binding Site BS02

Receptor Information
>4i33 Chain B (length=182) Species: 11116 (Hepatitis C virus (isolate Japanese)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNG
VCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHV
VGIFKAAVCTRGVAKAVDFIPVESMETTMRAS
Ligand information
Ligand ID1BV
InChIInChI=1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1
InChIKeyZHIQOLBHZJFLCW-QVARATBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1nc(cc2OC3CC4C(=O)NC5(CC5CCC=CCC=CC(C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC
ACDLabs 12.01O=C(NC2C=CCC=CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3)C)C5)c7nn(cc7)C
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CC/C=C/C/C=C/[C@@H](C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC
CACTVS 3.370COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O)c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
CACTVS 3.370COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)[CH](NC(=O)c5ccn(C)n5)C=CCC=CCC[CH]6C[C]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
FormulaC41 H51 N7 O9 S
Name(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
ChEMBL
DrugBank
ZINCZINC000098207941
PDB chain4i33 Chain B Residue 202 [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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PDB4i33 Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
Resolution1.9001 Å
Binding residue
(original residue number in PDB)		Q41 H57 V78 D81 L135 K136 G137 S139 F154 K155 A156 A157 D168
Binding residue
(residue number reindexed from 1)		Q41 H57 V78 D81 L135 K136 G137 S139 F154 K155 A156 A157 D168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H57 D81 G137 S139
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
View graph for
Biological Process
External links
PDB RCSB:4i33, PDBe:4i33, PDBj:4i33
PDBsum4i33
PubMed23271737
UniProtP26662|POLG_HCVJA Genome polyprotein

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