Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study

  title={Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study},
  author={Tuanjai Somboon and Matthew Paul Gleeson and Supa Hannongbua},
  journal={Journal of Molecular Modeling},
AbstractMLEs derived from mycobacterium smegmatis and seudomonas fluorescens share ∼76% identity and have a very similar arrangement of catalytic residues in their active site configuration. However, while they catalyze the conversion of cis,cis-muconate to the same achiral product, muconolactone, studies in deuterated solvent surprisingly show that the cyclo-isomerization proceeds with the formation of a chiral product. In this paper we discuss the application of DFT QM/MM calculations on both… 
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