Structure of PDB 6bqj Chain B Binding Site BS02

Receptor Information

>6bqj Chain B (length=194)

GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTA
TQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQ
GSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSS
GGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRSPA

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: 6bqj Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bqj Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): C97 C99 C145
• Binding residue (residue number reindexed from 1): C108 C110 C156
• 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: 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

External links

• PDB: RCSB:6bqj, PDBe:6bqj, PDBj:6bqj
• PDBsum: 6bqj
• PubMed: 29456803
• UniProt: P27958|POLG_HCV77 Genome polyprotein