Structure of PDB 2a4g Chain A Binding Site BS04

Receptor Information
>2a4g Chain A (length=181) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCING
VCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHA
VGLFRAAVCTRGVAKAVDFIPVENLETTMRS
Ligand information
Ligand IDUNH
InChIInChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1
InChIKeyCSOCTFLGSKTNFD-DZXSPZCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c2ccccc2
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
ACDLabs 10.04O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC
OpenEye OEToolkits 1.5.0CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C2CCCCC2)NC(=O)OCC(C)C
CACTVS 3.341CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[CH](C(N)=O)c2ccccc2
FormulaC35 H54 N6 O8
Name({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
ChEMBL
DrugBank
ZINCZINC000028522994
PDB chain2a4g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2a4g Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q41 T42 H57 R123 K136 G137 S139 R155 A156 A157 D168
Binding residue
(residue number reindexed from 1)		Q41 T42 H57 R123 K136 G137 S139 R155 A156 A157 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.18,Ki=0.066uM
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:2a4g, PDBe:2a4g, PDBj:2a4g
PDBsum2a4g
PubMed16087332
UniProtP26664|POLG_HCV1 Genome polyprotein

[Back to BioLiP]