Title : Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine.

Pub. Date : 2014 Dec

PMID : 25220264






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1 In this work, we present a comprehensive study of the rate-limiting step of dopamine degradation by MAO B, which consists in the hydride transfer from the methylene group of the substrate to the flavin moiety of the FAD prosthetic group. Flavin-Adenine Dinucleotide monoamine oxidase B Homo sapiens
2 We show that MAO B is specifically tuned to catalyze the hydride transfer step from the substrate to the flavin moiety of the FAD prosthetic group and that it lowers the activation barrier by 12.3 kcal mol-1 compared to the same reaction in aqueous solution, a rate enhancement of more than nine orders of magnitude. Flavin-Adenine Dinucleotide monoamine oxidase B Homo sapiens