Non-Heme Fe (II) and 2-Oxoglutarate (2OG)-Dependent enzymes perform diverse set of reactions in cells such as demethylation, desaturation, ring openings, electrophilic aromatic substitution, ethylene formation and hydroxylation. Many of these enzymes play key roles in human cells and their deregulation leads to diseases. Our studies explore the reaction mechanisms, the role of the protein environment and its flexibility on the geometric and electronic structure of the Fe (II) center and the effects of the residues from the second sphere and remote areas on the catalytic mechanism. The study complements these missing insights implementing QM/MM and MD methods to understand the mechanisms of important 2OG enzymes such histone demethylases, DNA demethylases, TET2 enzyme and the Ethylene Forming Enzyme.

Catalytic mechanisms of non-heme Fe (II) and 2-oxoglutarate dependent enzymes from computational perspective

ACS Fall 2021

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