Interaction of small molecule inhibitors of HIV-1 entry with CCR5

Virology. 2006 May 25;349(1):41-54. doi: 10.1016/j.virol.2006.01.018. Epub 2006 Feb 21.

Abstract

The CC-chemokine receptor 5 (CCR5) is the major coreceptor for macrophage-tropic (R5) HIV-1 strains. Several small molecule inhibitors of CCR5 that block chemokine binding and HIV-1 entry are being evaluated as drug candidates. Here we define how CCR5 antagonists TAK-779, AD101 (SCH-350581) and SCH-C (SCH-351125), which inhibit HIV-1 entry, interact with CCR5. Using a mutagenesis approach in combination with a viral entry assay to provide a direct functional read out, we tested predictions based on a homology model of CCR5 and analyzed the functions of more than 30 amino acid residues. We find that a key set of aromatic and aliphatic residues serves as a hydrophobic core for the ligand binding pocket, while E283 is critical for high affinity interaction, most likely by acting as the counterion for a positively charged nitrogen atom common to all three inhibitors. These results provide a structural basis for understanding how specific antagonists interact with CCR5, and may be useful for the rational design of new, improved CCR5 ligands.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amides / metabolism
  • Binding Sites / genetics
  • Cell Line
  • Cyclic N-Oxides / metabolism
  • HIV Fusion Inhibitors / metabolism*
  • HIV-1 / growth & development
  • Humans
  • Models, Molecular
  • Molecular Structure
  • Mutagenesis, Site-Directed
  • Oximes
  • Piperidines / metabolism
  • Protein Structure, Secondary
  • Pyridines / metabolism
  • Quaternary Ammonium Compounds / metabolism
  • Receptors, CCR5 / genetics
  • Receptors, CCR5 / metabolism*

Substances

  • Amides
  • Cyclic N-Oxides
  • HIV Fusion Inhibitors
  • Oximes
  • Piperidines
  • Pyridines
  • Quaternary Ammonium Compounds
  • Receptors, CCR5
  • Ancriviroc
  • TAK 779