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.

Investigation of the Iron(II) Release Mechanism of Human H-Ferritin as a Function of pH / Sala, Davide; Ciambellotti, Silvia; Giachetti, Andrea; Turano, Paola; Rosato, Antonio. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - STAMPA. - 57:(2017), pp. 2112-2118. [10.1021/acs.jcim.7b00306]

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

SALA, DAVIDE;CIAMBELLOTTI, SILVIA;GIACHETTI, ANDREA;TURANO, PAOLA;ROSATO, ANTONIO
2017

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.
2017
57
2112
2118
Goal 3: Good health and well-being for people
Sala, Davide; Ciambellotti, Silvia; Giachetti, Andrea; Turano, Paola; Rosato, Antonio
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1094764
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