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- W3036407842 abstract "The mechanistic role of adenine, which assists the catalytic activity of low-molecular weight phosphatases, has been investigated using ONIOM calculations. Results confirm the dephosphorylation step being the rate-limiting step. In the absence and presence of adenine, the energy barriers of the rate-limiting step are 16.0 kcal/mol and 14.3 kcal/mol respectively, in agreement with experimental data. The formation of the favorable hydrogen bond contributes to the decreasing of barrier energy, resulting in the optimized attacking angle of the nucleophile. These results support the notion that adenine disfavors the formation of adverse hydrogen bond, which enables more effective hydrolyzation of phosphoenzyme intermediate." @default.
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- W3036407842 date "2020-09-01" @default.
- W3036407842 modified "2023-10-14" @default.
- W3036407842 title "Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study" @default.
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- W3036407842 doi "https://doi.org/10.1016/j.cplett.2020.137719" @default.
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