物理化学学报 >> 2005, Vol. 21 >> Issue (08): 852-856.doi: 10.3866/PKU.WHXB20050806

研究论文 上一篇    下一篇

对羟基杏仁酸合成酶三维结构模建及其与底物的分子对接研究

刘海春; 邹建卫; 张兵; 庄树林; 蒋勇军; 俞庆森   

  1. 浙江大学理学院化学系, 杭州 310027； 浙江大学宁波理工学院分子设计与营养工程市重点实验室, 宁波 315100
  • 收稿日期:2004-12-25 修回日期:2005-01-24 发布日期:2005-08-15
  • 通讯作者: 邹建卫 E-mail:jwzou@css.zju.edu.cn

Homology Modeling of p-Hydroxymandelate Synthase and Its Molecular Docking with Substrate

LIU Hai-chun; ZOU Jian-wei; ZHANG Bing; ZHUANG Shu-lin; JIANG Yong-jun; YU Qing-sen   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027； Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100
  • Received:2004-12-25 Revised:2005-01-24 Published:2005-08-15
  • Contact: ZOU Jian-wei E-mail:jwzou@css.zju.edu.cn

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摘要： 以对羟基苯丙酮酸双氧化酶(HPPD)的晶体结构为模板, 利用同源模建方法构建了与其高度同源、底物相同但催化功能存在明显差别的对羟基杏仁酸合成酶(HMS)的三维结构, 并对模建结构的合理性进行了分析. 在模建结果的基础上, 对HPPD和HMS分别与底物羟苯基丙酮酸(HPP)进行分子对接计算, 比较了二者结合模式的异同, 为两种同源酶在催化方面差异性的合理阐释提供了一些有益的信息.

关键词: 对羟基杏仁酸合成酶, 对羟基苯丙酮酸双氧化酶, 同源模建, 分子对接

Abstract: p-hydroxymandelate synthase (HMS) and 4-hydroxyphenylpyruvate dioxygenase (HPPD) are highhomology and share the same substrate, p-hydroxyphenylpyruvate(HPP). Using HPPD as a structural template, the 3D structure of HMS was built by homology modeling. Rational analysis of the modeled structure was performed. Subsequently, docking calculations of HPPD and HMS with the substrate HPP were conducted. A comparison of the binding mode of these two enzymes with HPP was made. While the three residues that coordinate to Fe2+, His, His and Glu, are important for the tight binding of both enzymes with the substrate, the conserved residues near the substrate, Leu228, Pro243, Asn245 and Phe364 in HPPD(1T47) and Met187, Thr202 and Ile204 in HMS, play a crucial role in determination of the reaction pathway. This may provide a starting point for the understanding of their difference in catalytic function.

Key words: p-hydroxymandelate synthase, 4-hydroxyphenylpyruvate dioxygenase, Homology modeling, Molecular docking