Theoretical studies of enzyme mechanisms involving high-valent iron intermediates

Journal of Inorganic Biochemistry
Arianna BassanPer E M Siegbahn

Abstract

Recent theoretical contributions to the elucidation of mechanisms for iron containing enzymes are reviewed. The method used in most of these studies is hybrid density functional theory with the B3LYP functional. Three classes of enzymes are considered, the mononuclear non-heme enzymes, enzymes containing iron dimers, and heme-containing enzymes. Mechanisms for both dioxygen and substrate activations are discussed. The reactions usually go through two half-cycles, where a high-valent intermediate Fe(IV)O species is created in the first half-cycle, and the substrate reactions involving this intermediate occur in the second half-cycle. Similarities between the three classes of enzymes dominate, but significant differences also exist.

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Citations

Jul 15, 2011·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Abhik Ghosh
Jul 15, 2006·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Abhik Ghosh
Oct 28, 2015·Journal of the American Chemical Society·Lei WangLiang Deng
Feb 10, 2018·Chemistry : a European Journal·Yue ZhaoJia-Bi Ma
Jan 9, 2008·Chemistry : a European Journal·Tomasz BorowskiPer E M Siegbahn
Oct 29, 2008·Chemistry : a European Journal·Shengfa YeFrank Neese
Dec 14, 2006·Physical Chemistry Chemical Physics : PCCP·Manuel J Louwerse, Evert Jan Baerends

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