Homology model of the dengue 2 virus NS3 protease: putative interactions with both substrate and NS2B cofactor

J Gen Virol. 1999 May:80 ( Pt 5):1167-1177. doi: 10.1099/0022-1317-80-5-1167.

Abstract

The crystal structure coordinates of the hepatitis C virus NS3 protease (HCVpro) were used to develop an homology model of the dengue 2 virus NS3 protease (DEN2pro). The amino acid sequence of DEN2pro accommodates the same alpha-helices, beta-sheets and protein-binding domains as its HCVpro counterpart, but the model predicts a number of significant differences for DEN2pro and its interactions with substrates and cofactor. Whereas HCVpro contains a Zn2+-binding site, there is no equivalent metal-binding motif in DEN2pro. It is possible that the structural role played by the zinc ion may be provided by a salt bridge between Glu93 and Lys145. The two-component viral protease comprises NS3 and a virus-encoded cofactor, NS4A for HCV and NS2B for DEN2. Previous studies have identified a central 40 amino acid cofactor domain of the dengue virus NS2B that is required for protease activity. Modelling of the putative interactions between DEN2pro and its cofactor suggests that a 12 amino acid hydrophobic region within this sequence (70GSSPILSITISE81) may associate directly with NS3. Modelling also suggests that the substrate binds in an extended conformation to the solvent-exposed surface of the protease, with a P1-binding site that is significantly different from its HCV counterpart. The model described in this study not only reveals unique features of the flavivirus protease but also provides a structural basis for both cofactor and substrate binding that should prove useful in the early design and development of inhibitors.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Binding Sites
  • Dengue Virus / chemistry
  • Dengue Virus / enzymology*
  • Dengue Virus / metabolism
  • Hepacivirus / chemistry
  • Hepacivirus / enzymology
  • Hepacivirus / metabolism
  • Models, Molecular*
  • Molecular Sequence Data
  • Peptide Fragments / chemistry
  • Peptide Fragments / genetics
  • Peptide Fragments / metabolism
  • Protein Conformation
  • Protein Folding
  • Protein Structure, Secondary
  • RNA Helicases
  • Serine Endopeptidases / chemistry*
  • Serine Endopeptidases / genetics
  • Serine Endopeptidases / metabolism
  • Substrate Specificity
  • Viral Nonstructural Proteins / chemistry*
  • Viral Nonstructural Proteins / genetics
  • Viral Nonstructural Proteins / metabolism*
  • Zinc / chemistry
  • Zinc / metabolism

Substances

  • NS2B protein, flavivirus
  • NS3 protein, flavivirus
  • NS3 protein, hepatitis C virus
  • Peptide Fragments
  • Viral Nonstructural Proteins
  • Serine Endopeptidases
  • RNA Helicases
  • Zinc