Geometric criteria of hydrogen bonds in proteins and identification of "bifurcated" hydrogen bonds

Protein Eng. 2002 May;15(5):359-63. doi: 10.1093/protein/15.5.359.

Abstract

Empirical criteria for identification of hydrogen bonds were analyzed to produce a set of geometrically consistent criteria. For a data set of 30 structures, application of a set of purely geometrical criteria, along with exclusion of abnormal backbone conformations, also excluded a common interaction of Ser/Thr side chains with Asp/Glu side chains ([ST]/[DE] pairs). These interactions were termed "bifurcated hydrogen bonds", which implies delocalization of a positively charged hydrogen of hydroxyl between the two acceptor atoms of the carboxylic group. These "bifurcated" interactions are among the most common packing patterns for [ST]/[DE] pairs of side chains. Therefore, the identification of hydrogen bonds cannot be based on geometrical criteria only and requires introduction of some physico-chemical criteria.

MeSH terms

  • Amino Acids / chemistry*
  • Hydrogen Bonding*
  • Protein Structure, Tertiary
  • Proteins / chemistry*

Substances

  • Amino Acids
  • Proteins