Computation of electrostatic complements to proteins: a case of charge stabilized binding

Protein Sci. 1998 Jan;7(1):206-10. doi: 10.1002/pro.5560070122.

Abstract

Recent evidence suggests that the net effect of electrostatics is generally to destabilize protein binding due to large desolvation penalties. A novel method for computing ligand-charge distributions that optimize the tradeoff between ligand desolvation penalty and favorable interactions with a binding site has been applied to a model for barnase. The result is a ligand-charge distribution with a favorable electrostatic contribution to binding due, in part, to ligand point charges whose direct interaction with the binding site is unfavorable, but which make strong intra-molecular interactions that are uncloaked on binding and thus act to lessen the ligand desolvation penalty.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Bacterial Proteins
  • Binding Sites
  • Ligands
  • Models, Molecular
  • Protein Binding / physiology
  • Proteins / chemistry*
  • Receptors, Cell Surface / metabolism
  • Ribonucleases / chemistry
  • Static Electricity*

Substances

  • Bacterial Proteins
  • Ligands
  • Proteins
  • Receptors, Cell Surface
  • Ribonucleases
  • Bacillus amyloliquefaciens ribonuclease