Structure of PDB 2xcn Chain A Binding Site BS03

Receptor Information
>2xcn Chain A (length=180) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCING
VCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHA
VGLFRAAVCTRGVAKAVDFIPVENLETTMR
Ligand information
Ligand IDC8D
InChIInChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1
InChIKeyCOHYIEQRPXQCHT-AYVPJYCDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]
CACTVS 3.352CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CCO)B(O)[O-])Oc3nccc4ccccc34
CACTVS 3.352CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34
OpenEye OEToolkits 1.6.1B(C(CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]
ACDLabs 10.04O=C(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
FormulaC29 H40 B N4 O8
NameN-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2xcn Chain A Residue 1181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xcn Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		H57 R123 G137 S139 F154 R155 A156 A157 D168
Binding residue
(residue number reindexed from 1)		H57 R123 G137 S139 F154 R155 A156 A157 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xcn, PDBe:2xcn, PDBj:2xcn
PDBsum2xcn
PubMed20493689
UniProtQ91RS4

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