Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates through a monoxygenation reaction. During the catalytic cycle two reduction and protonation steps generate a high-valent iron (IV)-oxo heme cation radical species called Compound I. However, with suff...

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Bibliographic Details
Main Authors: Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam P. de Visser
Format: Article
Language:English
Published: MDPI AG 2018-07-01
Series:International Journal of Molecular Sciences
Subjects:
enzyme mechanism
enzyme catalysis
heme
iron
hydrogen atom abstraction
density functional theory
QM/MM
inorganic reaction mechanism
Online Access:http://www.mdpi.com/1422-0067/19/7/1974

Internet

http://www.mdpi.com/1422-0067/19/7/1974

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