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

J Chem Inf Model

Magnetic Resonance Center (CERM), University of Florence, Via Luigi Sacconi 6, 50019 Sesto Fiorentino, Italy.

Published: September 2017

AI Article Synopsis

  • - The study focuses on how the release of iron(II) ions from human H-ferritin varies with pH levels.
  • - Using molecular dynamics simulations of the 24-mer ferritin, researchers gained detailed insights into the release mechanism at atomic levels.
  • - At pH 4, the double protonation of histidine residues creates salt bridges that help in removing iron ligands, leading to a lower energy barrier for the release compared to pH 9.

Article 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.

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Source
http://dx.doi.org/10.1021/acs.jcim.7b00306DOI Listing

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