Structure of PDB 4nwk Chain A Binding Site BS02

Receptor Information

>4nwk Chain A (length=188)

GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTA
TQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQ
GSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSS
GGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLET

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4nwk Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nwk Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): C97 C99 C145 H149
• Binding residue (residue number reindexed from 1): C108 C110 C156 H160
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D81 G137 S139
• Catalytic site (residue number reindexed from 1): H68 D92 G148 S150
• Enzyme Commision number: 3.4.21.98: hepacivirin.
  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

External links

• PDB: RCSB:4nwk, PDBe:4nwk, PDBj:4nwk
• PDBsum: 4nwk
• PubMed: 24555570
• UniProt: A8DG50