Structure of PDB 1dy8 Chain B Binding Site BS02

Receptor Information
>1dy8 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 ID0F7
InChIInChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1
InChIKeyIXLOEMUNKMDCDV-CAIZAGQASA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O
CACTVS 3.352CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
ACDLabs 10.04O=C(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F
FormulaC25 H35 F2 N3 O7
NameN-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
ChEMBLCHEMBL444346
DrugBank
ZINCZINC000013530033
PDB chain1dy8 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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PDB1dy8 Inhibition of the Hepatitis C Virus Ns3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 R123 K136 G137 S139 F154 R155 A156 A157 D168
Binding residue
(residue number reindexed from 1)		H57 R123 K136 G137 S139 F154 R155 A156 A157 D168
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:1dy8, PDBe:1dy8, PDBj:1dy8
PDBsum1dy8
PubMed10702283
UniProtP26662|POLG_HCVJA Genome polyprotein

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