镁离子如何降低酶促三磷酸水解中S2@P的能垒。
How Mg ions lower the S2@P barrier in enzymatic triphosphate hydrolysis.
作者信息
van Bochove Marc A, Roos Goedele, Fonseca Guerra Célia, Hamlin Trevor A, Bickelhaupt F Matthias
机构信息
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
出版信息
Chem Commun (Camb). 2018 Apr 3;54(28):3448-3451. doi: 10.1039/c8cc00700d.
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.
我们的量子化学活化应变分析表明，Mg2+ 通过两种不同机制降低了酶促三磷酸水解的能垒：(a) 削弱离去基团键，从而降低活化应变；(b) 通过增强三磷酸 PPP 底物的亲电性来稳定过渡态 (TS)，从而加强与亲核试剂的相互作用。
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