Recognition of selected monosaccharides by Pseudomonas aeruginosa Lectin II analyzed by molecular dynamics and free energy calculations

Carbohydr Res. 2010 Jul 2;345(10):1432-41. doi: 10.1016/j.carres.2010.04.021. Epub 2010 Apr 28.

Abstract

In this study, interactions of selected monosaccharides with the Pseudomonas aeruginosa Lectin II (PA-IIL) are analyzed in detail. An interesting feature of the PA-IIL binding is that the monosaccharide is interacting via two calcium ions and the binding is unusually strong for protein-saccharide interaction. We have used Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) and normal mode analysis to calculate the free energy of binding. The impact of intramolecular hydrogen bond network for the lectin/monosaccharide interaction is also analyzed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adhesins, Bacterial / chemistry
  • Adhesins, Bacterial / metabolism*
  • Binding Sites
  • Calcium / metabolism
  • Carbohydrate Conformation
  • Entropy
  • Hydrogen Bonding
  • Lectins / chemistry
  • Lectins / metabolism*
  • Molecular Dynamics Simulation*
  • Monosaccharides / chemistry
  • Monosaccharides / metabolism*
  • Protein Binding
  • Protein Conformation
  • Pseudomonas aeruginosa*
  • Static Electricity

Substances

  • Adhesins, Bacterial
  • Lectins
  • Monosaccharides
  • adhesin, Pseudomonas
  • Calcium