Investigation of the Iron(II) Release Mechanism of Human H-Ferritin as a Function of pH
Investigation of the Iron(II) Release Mechanism of Human H-Ferritin as a Function of pH
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DOI：
10.1021/acs.jcim.7b00306
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发表时间：
2017-09-01
影响因子：
5.6
通讯作者：
Rosato, Antonio
中科院分区：
文献类型：
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作者：
Sala, Davide;Ciambellotti, Silvia;Rosato, Antonio
我们研究了人H-铁蛋白内腔释放铁(II)离子的动力学。对整个24聚体铁蛋白进行的广泛的分子动力学模拟提供了有关释放机制的原子水平信息。在pH为4时，His残基的双质子化有助于通过形成盐桥去除C3通道中的铁配体，导致比pH 9低得多的释放能垒。
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.