A paradigm for drug discovery using a conformation from the crystal structure of a presentation scaffold

Nat Struct Biol. 1995 Dec;2(12):1131-7. doi: 10.1038/nsb1295-1131.

Abstract

We describe a structural validation of the use of presentation scaffolds for control and elucidation of bioactive conformations of peptides. The protein REI-RGD34--produced by inserting the sequence RIPRGDMP into the CDR1 loop region of the immunoglobulin VL domain REI--strongly inhibits fibrinogen binding to the integrins alpha IIb beta 3 and alpha V beta 3. In the X-ray crystal structure of their protein at 2.4 A resolution, the RGD-containing loop exhibits defined electron density that is consistent with models for the bioactive conformations of ligands of these receptors based on previous small-molecule studies. Furthermore, a search of a small-molecule database with conformational information derived from the structure of REI-RGD34 identified constrained peptides and peptidomimetics known to be antagonists of the platelet receptor alpha IIb beta 3.

MeSH terms

  • Amino Acid Sequence
  • Crystallography
  • Molecular Sequence Data
  • Oligopeptides / chemistry*
  • Oligopeptides / metabolism
  • Protein Binding
  • Protein Conformation*
  • Protein Structure, Tertiary

Substances

  • Oligopeptides
  • arginyl-glycyl-aspartic acid