How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis†,Chemical Communications

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How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis†
Chemical Communications ( IF 4.3 ) Pub Date : 2018-03-07 00:00:00 , DOI: 10.1039/c8cc00700d
Marc A. van Bochove _{1,

2,

3,

4} , Goedele Roos _{1,

2,

3,

4} , Célia Fonseca Guerra _{1,

2,

3,

4,

5} , Trevor A. Hamlin _{1,

2,

3,

4} , F. Matthias Bickelhaupt _{1,

2,

3,

4,

6}

Affiliation

Our quantum chemical activation strain analyses demonstrate how Mg²⁺ lowers the barrier of the enzymatic triphosphate hydrolysis through two distinct mechanisms: (a) weakening of the leaving-group bond, thereby decreasing activation strain; and (b) transition state (TS) stabilization through enhanced electrophilicity of the triphosphate PPP substrate, thereby strengthening the interaction with the nucleophile.

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