The origin of protein sidechain order parameter distributions

J Am Chem Soc. 2004 Jun 30;126(25):7734-5. doi: 10.1021/ja049078w.

Abstract

Previous work by Wand et al. (Nature 2001, 411, 501-504) showed that the NMR order parameters characterizing the amplitude of motion of protein side chains seemed to form a multimodal distribution. At the time, no detailed explanation of this at the molecular level was offered, yet three "classes" of motion were inferred. We have analyzed a larger published data set and found that, although the distribution is multimodal, the evidence for three classes is weak. More significantly, we have been able to provide a simple physical explanation for the distributions based on the results of molecular dynamics simulations. This result will aid in the interpretation of data from NMR dynamics experiments.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acids / chemistry*
  • Computer Simulation
  • Crystallography, X-Ray
  • Magnetic Resonance Spectroscopy
  • Protein Folding
  • Protein Structure, Secondary
  • Proteins / chemistry*
  • Solvents / chemistry
  • Statistics as Topic

Substances

  • Amino Acids
  • Proteins
  • Solvents