Hydrolysis of the E2P Phosphoenzyme of the Ca2+-ATPase: A Theoretical Study

What is it about?

The dephosphorylation reaction was studied with density functional theory using 150 atom models of the catalytic site. The transition state exhibited considerable bond breakage which is stabilised by favourable interactions between protein and bridging oxygen atom. The calculated activation barrier and energy change are in good agreement with experiment.

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Why is it important?

Phosphorylation and dephosphorylation control many cellular reactions. This work elucidates the moleculear mechanism of one of them.