Investigation of the Iron(II) Release Mechanism of Human H-Ferritin as a Function of pH

J Chem Inf Model. 2017 Sep 25;57(9):2112-2118. doi: 10.1021/acs.jcim.7b00306. Epub 2017 Sep 12.

Abstract

We investigated the kinetics of the release of iron(II) ions from the internal cavity of human H-ferritin as a function of pH. Extensive molecular dynamics simulations of the entire 24-mer ferritin provided atomic-level information on the release mechanism. Double protonation of His residues at pH 4 facilitates the removal of the iron ligands within the C3 channel through the formation of salt bridges, resulting in a significantly lower release energy barrier than pH 9.

Publication types

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

MeSH terms

  • Apoferritins / chemistry*
  • Apoferritins / metabolism*
  • Humans
  • Hydrogen Bonding
  • Hydrogen-Ion Concentration
  • Iron / metabolism*
  • Molecular Dynamics Simulation
  • Protein Conformation

Substances

  • Apoferritins
  • Iron