Structure of PDB 2xni Chain A Binding Site BS03

Receptor Information
>2xni Chain A (length=181) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCIN
GVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTC
GSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGH
AVGLFRAAVCTRGVAKAVDFIPVENLETTMR
Ligand information
Ligand IDTR8
InChIInChI=1S/C32H52BN4O10/c1-31(2,3)26-28(40)37-17-22(15-24(37)27(39)34-25(12-14-38)33(43,44)45)47-30(42)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-46-29(41)35-26/h8,10-11,21-26,38,43-45H,6-7,9,12-19H2,1-5H3,(H,34,39)(H,35,41)/q-1
InChIKeyTWUMYENOHGWFCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)(C)C)(O)(O)O
ACDLabs 12.01O=C(NC([B-](O)(O)O)CCO)C3N2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN(C(=O)OC(C2)C3)C4)C(C)(C)C
CACTVS 3.370CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O
FormulaC32 H52 B N4 O10
Name
ChEMBL
DrugBank
ZINC
PDB chain2xni 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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PDB2xni Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H57 L135 K136 G137 S139 R155 A156 A157 D168
Binding residue
(residue number reindexed from 1)		H58 L136 K137 G138 S140 R156 A157 A158 D169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.37,IC50=43nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H58 D82 G138 S140
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:2xni, PDBe:2xni, PDBj:2xni
PDBsum2xni
PubMed20801653
UniProtP27958|POLG_HCV77 Genome polyprotein

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