E. coli AlkB is a DNA repair enzyme that catalyzes the oxidative de-alkylation of DNA by means of a non-heme iron and a-keto glutarate as a co-factor. The rate limiting step of the reaction is proposed to be the activation of the C-H bond on the DNA base. We have performed QM/MM calculations with several DFT functionals for two spin states (quintet and triplet). Results on two distinct wavefunctions of the quintet state will be discussed as well as two possible pathways for the reaction.

QM/MM study of the rate limiting step in the dealkylation reaction catalyzed by AlkB

244th National Meeting (2012)

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