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

preprint
submitted on 29.06.2020 and posted on 01.07.2020 by Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales
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.

Funding

CONICYT-PCHA/Folio 846 21130949

Spanish Ministerio de Economía y 847 Competitividad and FEDER funds (project PGC2018-094852-B-C22)

FONDECYT Nº 1181253

History

Email Address of Submitting Author

jalzate@utalca.cl

Institution

Universidad de Talca

Country

Chile

ORCID For Submitting Author

0000-0001-9624-7849

Declaration of Conflict of Interest

No conflict of interest

Version Notes

First version

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