Structure of PDB 4u01 Chain E Binding Site BS02

Receptor Information
>4u01 Chain E (length=182) Species: 333284 (Hepatitis C virus (isolate Con1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYSQQTRGLLGCIITSLTGRDRNQVEGEVQVVSTATQSFLATCVNG
VCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHA
VGIFRAAVCTRGVAKAVDFVPVESMETTMRAS
Ligand information
Ligand ID39W
InChIInChI=1S/C37H45FN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23+,27+,37-/m1/s1
InChIKeyWCUAGYIETHEUQO-MULYSJGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)OC4CC5C(=O)N(CCCCC=CC6CC6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C
CACTVS 3.385COc1ccc2c(O[C@H]3C[C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)O[C@H]4C[C@H]5C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C
CACTVS 3.385COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C
ACDLabs 12.01O=S(=O)(NC(=O)C12NC(=O)N6C(C(=O)N(C)CCCCC=CC2C1)CC(Oc4cc(nc3c(F)c(OC)ccc34)c5nc(cs5)C(C)C)C6)C7(C)CC7
FormulaC37 H45 F N6 O7 S2
Name(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide;
IDX320
ChEMBL
DrugBank
ZINCZINC000198000707
PDB chain4u01 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u01 Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y56 H57 Q80 D81 V132 L135 K136 G137 S139 F154 R155
Binding residue
(residue number reindexed from 1)		Y56 H57 Q80 D81 V132 L135 K136 G137 S139 F154 R155
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:4u01, PDBe:4u01, PDBj:4u01
PDBsum4u01
PubMed26410074
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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