Structure of PDB 4tyd Chain M Binding Site BS01

Receptor Information
>4tyd Chain M (length=195) 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
VGIFRAAVCTRGVAKAVDFVPVESMETTMRASKGSVVIVGRIILS
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 G Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		P131 V132 S133 Y134
Binding residue
(residue number reindexed from 1)		P131 V132 S133 Y134
Annotation score1
Enzymatic activity
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
View graph for
Cellular Component
External links
PDB RCSB:4tyd, PDBe:4tyd, PDBj:4tyd
PDBsum4tyd
PubMed25155387
UniProtQ0ZNA6

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