How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

01 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In this contribution, the phosphoryl transfer reaction in CDK2 has been studied in detail considering the presence of an additional Mg2+ ion in the active site. For this purpose, QM/MM (quantum mechanics/molecular mechanics) free energy calculations with the adaptive string method were performed, which showed that indeed the system containing two Mg2+ ions exhibits a lower activation free energy, corroborating the experimental observations.


Free energy calculations
Adaptive String Method
Enzyme catalysis
phosphoryl tranfer

Supplementary materials

SI Manuscript CDK2 V 3

Supplementary weblinks


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