Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations

Phys Chem Chem Phys. 2016 Feb 17;18(8):5702-6. doi: 10.1039/c5cp04549e.

Abstract

We perform here enhanced sampling simulations of N-terminally acetylated human α-synuclein, an intrinsically disordered protein involved in Parkinson's disease. The calculations, consistent with experiments, suggest that the post-translational modification leads to the formation of a transient amphipathic α-helix. The latter, absent in the non-physiological form, alters protein dynamics at the N-terminal and intramolecular interactions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetylation
  • Circular Dichroism
  • Humans
  • Molecular Conformation
  • Molecular Dynamics Simulation*
  • Parkinson Disease / physiopathology
  • Protein Processing, Post-Translational
  • alpha-Synuclein / chemistry*
  • alpha-Synuclein / metabolism*

Substances

  • alpha-Synuclein