Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions

J Med Chem. 2008 Sep 11;51(17):5264-70. doi: 10.1021/jm800045t. Epub 2008 Aug 15.

Abstract

Calpains are intracellular cysteine proteases that catalyze the cleavage of target proteins in response to Ca(2+) signaling. When Ca(2+) homeostasis is disrupted, calpain overactivation causes unregulated proteolysis, which can contribute to diseases such as postischemic injury and cataract formation. Potent calpain inhibitors exist, but of these many cross-react with other cysteine proteases and will need modification to specifically target calpain. Here, we present crystal structures of rat calpain 1 protease core (muI-II) bound to two alpha-ketoamide-based calpain inhibitors containing adenyl and piperazyl primed-side extensions. An unexpected aromatic-stacking interaction is observed between the primed-side adenine moiety and the Trp298 side chain. This interaction increased the potency of the inhibitor toward muI-II and heterodimeric m-calpain. Moreover, stacking orients the adenine such that it can be used as a scaffold for designing novel primed-side address regions, which could be incorporated into future inhibitors to enhance their calpain specificity.

Publication types

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

MeSH terms

  • Amino Acids, Aromatic / chemistry
  • Animals
  • Calpain / antagonists & inhibitors
  • Calpain / chemistry*
  • Carbamates / antagonists & inhibitors*
  • Crystallography, X-Ray
  • Dipeptides / antagonists & inhibitors*
  • Dipeptides / chemistry*
  • Dipeptides / pharmacology
  • Glycoproteins / chemistry*
  • Protein Conformation
  • Rats
  • Structure-Activity Relationship

Substances

  • Amino Acids, Aromatic
  • Carbamates
  • Dipeptides
  • Glycoproteins
  • calpain inhibitors
  • Calpain