Structure of PDB 4tyd Chain J Binding Site BS02

Receptor Information
>4tyd Chain J (length=196) Species: 11104 (Hepatitis C virus (isolate 1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYSQQTRGLLGCIITSLTGRDRNQVEGEVQVVSTATQSFLATCVNG
VCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHA
VGIFRAAVCTRGVAKAVDFVPVESMETTMRAKGSVVIVGRIILSGR
Ligand information
Ligand ID3EO
InChIInChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1
InChIKeyDGCPGLRWAMIHKS-GYSPVFRISA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2c(OC[CH]3C[CH]4N3C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C
ACDLabs 12.01O=S(=O)(NC(=O)C12NC(=O)N3C(C(=O)N(C)CCCCC=CC2C1)CC3COc5cc(nc4cc(OC)ccc45)c6nc(cs6)C(C)C)C7(C)CC7
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC)OC[C@@H]4C[C@@H]5N4C(=O)N[C@@]6(C[C@H]6/C=C\CCCCN(C5=O)C)C(=O)NS(=O)(=O)C7(CC7)C
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC)OCC4CC5N4C(=O)NC6(CC6C=CCCCCN(C5=O)C)C(=O)NS(=O)(=O)C7(CC7)C
CACTVS 3.385COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C
FormulaC37 H46 N6 O7 S2
Name
ChEMBL
DrugBank
ZINCZINC000150340793
PDB chain4tyd Chain J Residue 302 [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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PDB4tyd Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		Q41 H57 V78 D79 D81 V132 L135 K136 G137 S139 F154 R155 A156 A157
Binding residue
(residue number reindexed from 1)		Q41 H57 V78 D79 D81 V132 L135 K136 G137 S139 F154 R155 A156 A157
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 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tyd, PDBe:4tyd, PDBj:4tyd
PDBsum4tyd
PubMed25155387
UniProtQ0ZNA6

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