Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design

Proc Natl Acad Sci U S A. 1999 Nov 9;96(23):13040-3. doi: 10.1073/pnas.96.23.13040.

Abstract

HIV integrase, the enzyme that inserts the viral DNA into the host chromosome, has no mammalian counterpart, making it an attractive target for antiviral drug design. As one of the three enzymes produced by HIV, it can be expected that inhibitors of this enzyme will complement the therapeutic use of HIV protease and reverse transcriptase inhibitors. We have determined the structure of a complex of the HIV-1 integrase core domain with a novel inhibitor, 5ClTEP, 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-pro penone, to 2.1-A resolution. The inhibitor binds centrally in the active site of the integrase and makes a number of close contacts with the protein. Only minor changes in the protein accompany inhibitor binding. This inhibitor complex will provide a platform for structure-based design of an additional class of inhibitors for antiviral therapy.

MeSH terms

  • Binding Sites
  • Catalytic Domain
  • Crystallography, X-Ray
  • Drug Design*
  • HIV Integrase / chemistry*
  • HIV Integrase / metabolism
  • HIV Integrase Inhibitors / chemistry*
  • Indoles / chemistry*
  • Indoles / metabolism
  • Models, Molecular
  • Protein Conformation
  • Tetrazoles / chemistry*
  • Tetrazoles / metabolism

Substances

  • 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)propenone
  • HIV Integrase Inhibitors
  • Indoles
  • Tetrazoles
  • HIV Integrase

Associated data

  • PDB/1Q4