Conversion of Homocysteine to Methionine by Methionine Synthase: A Density Functional Study

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Abstract

This communication reports a theoretical study of the conversion of homocysteine to methionine by methionine synthase. The reaction pathway is based on density functional calculations with large basis sets, including thermodynamic, relativistic, and solvent effects. We find that the suggested SN2 mechanism explains well the experimentally observed reaction rate. The results show that the reaction is highly polar, as reflected in the change of charge density along the reaction coordinate. It is enhanced in the protein by two effects:  deprotonation of the bound substrate and desolvation of substrate and cofactor in the rate-determining step.
Original languageEnglish
JournalJournal of the American Chemical Society
Volume125
Issue number46
Pages (from-to)13970-13971
ISSN0002-7863
DOIs
Publication statusPublished - 2003
Externally publishedYes

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