An orientation-dependent hydrogen bonding potential improves prediction of specificity and structure for proteins and protein-protein complexes

J Mol Biol. 2003 Feb 28;326(4):1239-59. doi: 10.1016/s0022-2836(03)00021-4.

Abstract

Hydrogen bonding is a key contributor to the specificity of intramolecular and intermolecular interactions in biological systems. Here, we develop an orientation-dependent hydrogen bonding potential based on the geometric characteristics of hydrogen bonds in high-resolution protein crystal structures, and evaluate it using four tests related to the prediction and design of protein structures and protein-protein complexes. The new potential is superior to the widely used Coulomb model of hydrogen bonding in prediction of the sequences of proteins and protein-protein interfaces from their structures, and improves discrimination of correctly docked protein-protein complexes from large sets of alternative structures.

Publication types

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

MeSH terms

  • Amino Acid Sequence
  • Amino Acids / chemistry
  • Hydrogen Bonding*
  • Mathematics
  • Protein Conformation*
  • Proteins / chemistry*
  • Proteins / metabolism

Substances

  • Amino Acids
  • Proteins