Structural interpretation of hydrogen exchange protection factors in proteins: characterization of the native state fluctuations of CI2

Structure. 2006 Jan;14(1):97-106. doi: 10.1016/j.str.2005.09.012.

Abstract

Protection factors obtained from equilibrium hydrogen exchange experiments are an important source of structural information on both native and nonnative states of proteins. We present a method for determining ensembles of protein structures by using hydrogen exchange data as restraints in molecular dynamics simulations in conjunction with an empirical force-field. The method is applied to determine the ensemble of structures representing the native state of chymotrypsin inhibitor 2 (CI2), including the rare, large fluctuations responsible for hydrogen exchange.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chymotrypsin / antagonists & inhibitors
  • Chymotrypsin / chemistry
  • Chymotrypsin / metabolism
  • Computer Simulation
  • Deuterium Exchange Measurement / methods*
  • Humans
  • Hydrogen / chemistry*
  • Hydrogen / metabolism*
  • Kinetics
  • Models, Chemical*
  • Peptides / chemistry*
  • Peptides / metabolism*
  • Plant Proteins
  • Protein Structure, Tertiary
  • Thermodynamics

Substances

  • Peptides
  • Plant Proteins
  • chymotrypsin inhibitor 2
  • Hydrogen
  • Chymotrypsin