Environment-dependent residue contact energies for proteins

Proc Natl Acad Sci U S A. 2000 Mar 14;97(6):2550-5. doi: 10.1073/pnas.040573597.

Abstract

We examine the interactions between amino acid residues in the context of their secondary structural environments (helix, strand, and coil) in proteins. Effective contact energies for an expanded 60-residue alphabet (20 aa x three secondary structural states) are estimated from the residue-residue contacts observed in known protein structures. Similar to the prototypical contact energies for 20 aa, the newly derived energy parameters reflect mainly the hydrophobic interactions; however, the relative strength of such interactions shows a strong dependence on the secondary structural environment, with nonlocal interactions in beta-sheet structures and alpha-helical structures dominating the energy table. Environment-dependent residue contact energies outperform existing residue pair potentials in both threading and three-dimensional contact prediction tests and should be generally applicable to protein structure prediction.

Publication types

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

MeSH terms

  • Algorithms
  • Computer Simulation
  • Databases, Factual
  • Models, Theoretical
  • Protein Binding
  • Protein Conformation*
  • Protein Folding*
  • Protein Structure, Secondary
  • Thermodynamics