Rapid screening for HIV-1 protease inhibitor leads through X-ray diffraction

Acta Crystallogr D Biol Crystallogr. 2004 Mar;60(Pt 3):594-6. doi: 10.1107/S0907444903029676. Epub 2004 Feb 25.

Abstract

Knowledge of the three-dimensional structures of HIV-1 protease and of its complexes with various inhibitors has played a key role in development of drugs against AIDS. Hexagonal crystals of unliganded tethered HIV-1 protease in which the enzyme conformation is identical to its ligand-bound state can be used in combination with the soaking method in order to identify potential inhibitor leads via X-ray diffraction. The advantages of the soaking method are the generality of application and the rapidity of structure determination for iterative structure-based drug design. Structures of two ligand complexes with HIV-1 protease determined using this method are shown to be very similar to the structures obtained earlier via co-crystallization.

MeSH terms

  • Amino Acid Substitution / genetics
  • Anticoagulants / chemistry*
  • Catalytic Domain
  • Coumarins / chemistry*
  • Crystallography, X-Ray
  • HIV Protease / chemistry*
  • HIV Protease / genetics
  • HIV Protease Inhibitors / chemistry*
  • Hydrogen Bonding
  • Ligands
  • Mutagenesis, Site-Directed
  • Pepstatins / chemistry*
  • Protein Structure, Tertiary

Substances

  • Anticoagulants
  • Coumarins
  • HIV Protease Inhibitors
  • Ligands
  • Pepstatins
  • Streptomyces pepsin inhibitor
  • HIV Protease