Structure of PDB 1dy9 Chain B Binding Site BS02

Receptor Information
>1dy9 Chain B (length=175) Species: 31645 (Hepatitis C virus (isolate Taiwan)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNG
VCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHV
VGIFRAAVCTRGVAKAVDFIPVESM
Ligand information
Ligand ID2ZF
InChIInChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1
InChIKeyWXVMZATZAOHPFR-AVGNSLFASA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O
CACTVS 3.352CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C)CCC(=O)O
FormulaC21 H33 F2 N3 O9
NameN-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
ChEMBLCHEMBL163917
DrugBank
ZINCZINC000013439194
PDB chain1dy9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dy9 Inhibition of the Hepatitis C Virus Ns3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 K136 G137 S138 S139 A156 A157
Binding residue
(residue number reindexed from 1)		H57 K136 G137 S138 S139 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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1dy9, PDBe:1dy9, PDBj:1dy9
PDBsum1dy9
PubMed10702283
UniProtP26662|POLG_HCVJA Genome polyprotein

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