Structure of PDB 2a4r Chain A Binding Site BS04

Receptor Information
>2a4r 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 IDBNH
InChIInChI=1S/C36H51N5O9/c1-21(2)20-50-36(49)41-29(24-9-5-3-6-10-24)33(45)39-27(18-23-15-16-23)32(44)38-26(17-22-13-14-22)31(43)34(46)37-19-28(42)40-30(35(47)48)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26-27,29-30H,3,5-6,9-10,13-20H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26-,27-,29-,30-/m0/s1
InChIKeyVZZMJPCOMQVXJP-ZHTHUIBPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)CC3CC3)C(NC(=O)OCC(C)C)C4CCCCC4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)O
CACTVS 3.341CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O
CACTVS 3.341CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CC3CC3)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
FormulaC36 H51 N5 O9
Name[(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID
ChEMBL
DrugBank
ZINCZINC000003966115
PDB chain2a4r 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

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PDB2a4r Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q41 T42 H57 R123 I132 K136 G137 S139 R155 A156 A157 C159
Binding residue
(residue number reindexed from 1)		Q41 T42 H57 R123 I132 K136 G137 S139 R155 A156 A157 C159
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) 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:2a4r, PDBe:2a4r, PDBj:2a4r
PDBsum2a4r
PubMed16112862
UniProtP27958|POLG_HCV77 Genome polyprotein

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