A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases

Chemistry. 2016 Jan 4;22(1):97-100. doi: 10.1002/chem.201503748. Epub 2015 Nov 30.

Abstract

Carboxylates are the least investigated class of inhibitors of carbonic anhydrases (CAs). Here we explain the versatility of binding of these molecules to CAs by examining a new adduct of hCA II with N-carboxymethyl-saccharin.

Keywords: X-ray structures; carbonic anhydrases; drug design; inhibitors; theoretical calculations.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Carbonic Anhydrase II / chemistry*
  • Carbonic Anhydrase Inhibitors / chemistry*
  • Carbonic Anhydrases / chemistry*
  • Carboxylic Acids / chemistry*
  • Catalytic Domain
  • Crystallography, X-Ray
  • Models, Molecular
  • Saccharin / analogs & derivatives*
  • Saccharin / chemistry
  • Sulfonamides / chemistry*

Substances

  • Carbonic Anhydrase Inhibitors
  • Carboxylic Acids
  • N-carboxymethyl-saccharin
  • Sulfonamides
  • Carbonic Anhydrase II
  • Carbonic Anhydrases
  • Saccharin