Structure of PDB 2f9u Chain A Binding Site BS04

Receptor Information
>2f9u Chain A (length=183) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCING
VCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHA
VGLFRAAVCTRGVAKAVDFIPVENLETTMRSGS
Ligand information
Ligand ID5NH
InChIInChI=1S/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27+,28-,30-,31-,32-/m0/s1
InChIKeyYGRWTFVDMXHDOB-KTARVVEZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2C3CCC(C3)N2C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C
CACTVS 3.341CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C
CACTVS 3.341CCCC[CH](NC(=O)[CH]1[CH]2CC[CH](C2)N1C(=O)[CH](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c4ccccc4
ACDLabs 10.04O=C(N2C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CCCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4
FormulaC39 H58 N6 O8
Name
ChEMBL
DrugBank
ZINCZINC000058627098
PDB chain2f9u 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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PDB2f9u Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q41 T42 H57 K136 G137 S139 R155 A156 A157 C159 D168
Binding residue
(residue number reindexed from 1)		Q41 T42 H57 K136 G137 S139 R155 A156 A157 C159 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,Ki=0.041uM
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 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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2f9u, PDBe:2f9u, PDBj:2f9u
PDBsum2f9u
PubMed16413182
UniProtQ91RS4

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