Transition state determination of enzyme reaction on free energy surface: Application to chorismate mutase

被引：5

作者：

Higashi, Masahiro ^{[1
]}

Hayashi, Shigehiko ^{[1
]}

Kato, Shigeki ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Sci, Dept Chem, Sakyo Ku, Kyoto 6068502, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.02.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The transition state on the free energy surface for Claisen rearrangement of chorismate in Bacillus subtilis chorismate mutase is calculated with a method based on a linear response theory. The calculated activation free energy is 16.9 kcal/mol, which is in good agreement with the experimental one. The catalytic ability of the enzyme is examined by comparing the activation barrier with that in aqueous solution and found to be mainly attributed to the conformational restriction of the substrate. We also calculate the kinetic isotope effects, which are in accord with the experimental estimates. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：293 / 297

页数：5

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