How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

被引：16
作者：
van Bochove, Marc A. [1 ,2 ]
Roos, Goedele [1 ,2 ]
Guerra, Celia Fonseca [1 ,2 ,3 ]
Hamlin, Trevor A. [1 ,2 ]
Bickelhaupt, F. Matthias [1 ,2 ,4 ]
机构：
[1] Vrije Univ Amsterdam, Dept Theoret Chem, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands
[2] Vrije Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands
[3] Leiden Univ, Gorlaeus Labs, Leiden Inst Chem, NL-2311 EZ Leiden, Netherlands
[4] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands
来源：
CHEMICAL COMMUNICATIONS | 2018年 / 54卷 / 28期
关键词：
NUCLEOPHILIC-SUBSTITUTION; GTP HYDROLYSIS; METAL-IONS; ACTIVATION; MECHANISM; PHOSPHATE; MAGNESIUM; PROTEIN; ENERGY; PROTONATION;
D O I：
10.1039/c8cc00700d
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：3448 / 3451
页数：4
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