<br/>Histones are proteins responsible for assembling DNA into the chromatin architecture. Post-translational modifications of histone proteins happen in a concerted manner, with enzymes responsible for adding and removing PTM’s working in a regulated way to maintain chromatin structure. Any disruption in this mechanism has pathological consequences. Methylation is one among the PTM’s of Histone proteins. Histone demethylases (classes 1 to 6) are responsible for the demethylation of histone tails. KDM6 family of enzymes precisely remove methyl groups of trimethylated lysine27. These enzymes are non-heme Fe(II) and 2-oxoglutarate(2-OG) dependent human Jumonji domain-containing enzymes. In this study, we will present a comparative account of the Hydrogen Atom Abstraction (HAT) reactions in KDM6A and KDM6B enzymes. Using Molecular Dynamics and Quantum Mechanical-Molecular Mechanics methods, the study evaluates the differences between the effects of the enzyme environment in both enzyme classes A and B.

Comparative QM/MM study of the hydrogen atom transfer reaction in the KDM6 family of enzymes

ACS Fall 2021

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