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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (2): 199-203. 上一篇    下一篇

研究论文

基于计算机模拟的拟糖三肽的设计与合成

单丽1, 徐杰诚1, 夏宗芗1, 李家大2, 王克夷2   

  1. 1. 中国科学院上海有机化学研究所生命有机化学国家重点实验室, 上海, 200032;
    2. 中国科学院上海生命科学院生物化学与细胞生物学研究所, 上海, 200031
  • 投稿日期:2003-06-12 修回日期:2003-09-10 发布日期:2014-01-26
  • 通讯作者: 夏宗芗,E-mail:xiazx@mail.sioc.ac.cn E-mail:xiazx@mail.sioc.ac.cn

Design and Synthesis of Glyco-replica Tripeptides Based on Molecular Modeling

SHAN Li1, XU1, Jie-Cheng1, XIA Zong-Xiang2, LI Jia-Da2   

  1. 1. State Key Laboratory of Bio organic and Natural Products Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032;
    2. Institute of Biochemistry and Cell Biology, Shanghai Institutes for Biological Sciences, China
  • Received:2003-06-12 Revised:2003-09-10 Published:2014-01-26

PDF

360

被引次数

10

基于噬菌体展示的结果,对三种拟糖多肽与葡糖淀粉酶的相互作用进行了分子动力学模拟.计算机模拟结果表明,多肽N-端碱性氨基酸残基可与酶的活性中心结合.在此基础上,设计并用液相法合成了3个三肽(RSA, KSA, RCA),用于制备与葡糖淀粉酶或α-淀粉酶的复合物的晶体.

关键词: 葡糖淀粉酶, 拟糖多肽, 计算机模拟, 液相合成

Based on the results of phage display, the interactions between three glyco replica peptides and glucoamylase were investigated by molecular dynamics simulation. The results of the computer modeling showed that the basic amino acid residue at N-terminus of each oligopeptide was bound to the active sites of the enzyme. Three tripeptides were designed using molecular modeling and synthesized by liquid phase synthesis method, which are to be used to prepare the crystals of the complexes with glucoamylase or α-amylase.

Key words: glucoamylase, glyco-replica peptide, molecular modeling, liquid phase synthesis