Structure of PDB 2p59 Chain B Binding Site BS03

Receptor Information
>2p59 Chain B (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 IDGG4
InChIInChI=1S/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1
InChIKeyHXPWPXJRIXYIRJ-MGNUMPGCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5
OpenEye OEToolkits 1.5.0CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]
CACTVS 3.341CCC[CH](NC(=O)[CH]1C[CH]2CCCC[CH]2N1C(=O)[CH](NC(=O)[CH](NC(=O)[CH]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5
CACTVS 3.341CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0CCCC(C(C(=O)NC1CC1)O)NC(=O)C2CC3CCCCC3N2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]
FormulaC37 H57 N7 O8
Name
ChEMBL
DrugBank
ZINCZINC000058632264
PDB chain2p59 Chain B Residue 1208 [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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PDB2p59 Inhibitors of hepatitis C virus NS3.4A protease. Effect of P4 capping groups on inhibitory potency and pharmacokinetics.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q1067 H1083 K1162 G1163 S1165 F1180 R1181 A1182 A1183 V1184 C1185 D1194
Binding residue
(residue number reindexed from 1)		Q41 H57 K136 G137 S139 F154 R155 A156 A157 V158 C159 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,Ki=0.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) H1083 D1107 G1163 S1165
Catalytic site (residue number reindexed from 1) H57 D81 G137 S139
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0019062 virion attachment to host cell
GO:0019087 transformation of host cell by virus
GO:0046718 symbiont entry into host cell
GO:0097264 self proteolysis
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0044423 virion component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2p59, PDBe:2p59, PDBj:2p59
PDBsum2p59
PubMed17482818
UniProtQ91RS4

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