Here, we report on our continuing theoretical studiesof phosphoryl transfer enzymes, �-phosphoglucomutase (PGM) and phosphoserinephosphatase (PSP), which are members of the haloacid dehalogenase superfamily. Theactive site structure and mechanism of PGM and PSP have been studied with calculationsat various levels of theory. Variously-sized models and alternative protonationstates of the active site have been tested, as well as novel transition stateanalogue complexes. Computed spectroscopic data for transition state analoguecomplexes will also be discussed.

Theoretical study of the active site and mechanism
of β-phosphoglucomutase and phosphoserine phosphatase

239th National Meeting (2010)

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Theoretical study of the active site and mechanism of β-phosphoglucomutase and phosphoserine phosphatase