Structure of PDB 3p8o Chain B Binding Site BS02

Receptor Information
>3p8o 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
VGIFRAAVCTRGVAKAVDFIPVESMETTMRAS
Ligand information
Ligand IDL5T
InChIInChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22-,25-,30+,32-,40-/m1/s1
InChIKeyGEXHIQCMKLNKQH-LONKKFHASA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2c(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)=O)cc(nc2c1)c6csc(NC(=O)C(C)C)n6
CACTVS 3.370COc1ccc2c(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)=O)cc(nc2c1)c6csc(NC(=O)C(C)C)n6
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O
ACDLabs 12.01O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5)cs6)C(C)C
FormulaC40 H50 N6 O9 S
NameN-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000096142384
PDB chain3p8o Chain B Residue 188 [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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PDB3p8o Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y56 H57 V78 D81 R123 V132 L135 K136 G137 S139 F154 R155 A156 A157
Binding residue
(residue number reindexed from 1)		Y56 H57 V78 D81 R123 V132 L135 K136 G137 S139 F154 R155 A156 A157
Annotation score1
Binding affinityMOAD: Ki=1.89nM
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:3p8o, PDBe:3p8o, PDBj:3p8o
PDBsum3p8o
PubMed21270126
UniProtP26662|POLG_HCVJA Genome polyprotein

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