Hydration number, topological control, and ion selectivity

J Phys Chem B. 2009 Jun 25;113(25):8725-30. doi: 10.1021/jp901233v.

Abstract

The topological control hypothesis presented by Bostick and Brooks [Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9260] has sought to explain binding selectivity in potassium channels based on the premise that a universal measure of ion solvation in different environments is provided by its average coordination structure in bulk water. This leads to the view that ion selectivity is predominantly controlled by the number of ligands coordinating the ion and that the chemical type of those ligands plays a minor role. The significance of the topological control hypothesis and its ability to predict ion selectivity in protein binding sites are examined. It is shown that the framework encounters increasing difficulties when different protein binding sites with similar coordination numbers are considered.

Publication types

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

MeSH terms

  • Models, Molecular
  • Potassium / metabolism*
  • Potassium Channels / chemistry*
  • Potassium Channels / metabolism*
  • Reproducibility of Results
  • Sodium / metabolism*
  • Substrate Specificity
  • Thermodynamics
  • Water / chemistry*
  • Water / metabolism

Substances

  • Potassium Channels
  • Water
  • Sodium
  • Potassium