Structure of PDB 2f9v Chain A Binding Site BS04

Receptor Information
>2f9v Chain A (length=183) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCI
NGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCT
CGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAG
HAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS
Ligand information
Ligand IDBN6
InChIInChI=1S/C35H52N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-30,43H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26-,28-,29-,30+/m0/s1
InChIKeyPLFWZBVXDUFZCY-ZVVXMFRTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
CACTVS 3.341CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)NC(C1CCCCC1)C(=O)NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)NC(c4ccccc4)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O)O
ACDLabs 10.04O=C(NC(C(O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C)C)C3CCCCC3)CC4CC4
FormulaC35 H52 N6 O9
Name(2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
ChEMBL
DrugBank
ZINCZINC000058650107
PDB chain2f9v Chain A Residue 999 [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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PDB2f9v Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q41 T42 H57 I132 L135 K136 G137 S139 R155 A156 A157 C159
Binding residue
(residue number reindexed from 1)		Q43 T44 H59 I134 L137 K138 G139 S141 R157 A158 A159 C161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Ki=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H59 D83 G139 S141
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:2f9v, PDBe:2f9v, PDBj:2f9v
PDBsum2f9v
PubMed16387495
UniProtP27958|POLG_HCV77 Genome polyprotein

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