QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme
QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme
复制标题
Cl-cis,cis-muconate与muconate内酯化酶反应机理的QM/MM研究
DOI：
10.1016/j.bioorg.2018.05.007
复制
发表时间：
2018
影响因子：
5.1
通讯作者：
Wang Wenxing
中科院分区：
文献类型：
--
作者：
Zhu Ledong;Tang Xiaowen;Li Yanwei;Zhang Ruiming;Wang Junjie;Zhang Qingzhu;Wang Wenxing
借助量子力学/分子力学（QM/MM）相结合的方法，从理论上研究了抗粘康酸内酯化酶（anti-MLE）催化的Cl-cis,cis-muconate的内酯化过程。研究了内酯化过程中涉及的两个基本过程步骤。计算出的能垒与实验值非常吻合。目前的工作提供了烯醇阴离子中间体的明确结构。静电影响分析强调了MLE-Cl-2系统的残基Arg51、Gln294和TIP383以及MLE-Cl-4系统的残基Asn193作为未来酶修饰中合理设计抗MLE的可能突变目标。
The lactonization process of Cl-cis,cis-muconate catalyzed byanti-muconate lactonizing enzyme (anti-MLE) was studied theoretically with the aid of a combined quantum mechanics/molecular mechanics (QM/MM) approach. Two elementary processes steps involved in the lactanization process were investigated. The calculated energy barriers agree well with the experimental values. The present work provided the explicit structures of the enolate anion intermediates. The electrostatic influence analysis highlighted residues Arg51, Gln294 and TIP383 for the MLE-Cl-2 system and the residue Asn193 for the MLE-Cl-4 system as the possible mutation targets for rational design ofanti-MLE in future enzyme modification.