高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (11): 1703.

• 论文 • 上一篇    下一篇

建立短肽抑制剂与酶识别的模式──基于表面静电互补和溶剂化能的Docking计算方法

李菲1, 王玉宏2, 李惟2, 周慧2, 毛友钢1, 沈家骢1   

  1. 1. 教育部超分子结构与谱学开放研究实验室, 吉林大学理论化学研究所;
    2. 吉林大学生命科学学院分子生物学系, 长春 130023
  • 收稿日期:1999-09-15 出版日期:2000-11-24 发布日期:2000-11-24
  • 通讯作者: 李　菲(1959年出生),女,博士,副教授,从事量子化学计算研究.
  • 基金资助:

    国家自然科学基金(批准号:29674011);吉林大学理论化计算国家重点实验室资助

Modeling Enzyme-phage Peptide Recognition——Docking Method Based on Surface Electrostatic Complementary and Solvation Energy

LI Fei1, WANG Yu-Hong2, LI Wei2, ZHOU Hui2, MAO You-Gang1, SHEN Jia-Cong1   

  1. 1. Key Laboratory of Supramolecular Structure and Spectroscopy, Educational Ministry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023;
    2. Departmentof Molecular Biology, Collegeof Life Science, Jilin University, Changchun 130023, China
  • Received:1999-09-15 Online:2000-11-24 Published:2000-11-24

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被引次数

3

摘要： 提出了把简化的接触表面静电互补模型与溶剂化能模型相结合的新的Docking计算方法.编写了计算模拟程序ESCOLD,并用于酶-短肽体系的Docking计算.对3个已知X射线晶体结构的酶-抑制剂肽链复合物中的六肽用ESCOLD重新进行了Docking计算.用溶剂化能作为评价函数,正确地预测出接近实验结果的六肽取向.

关键词: 酶-短肽, Docking, 表面静电互补, 溶剂化能

Abstract: A novel Docking algorithm is presented which combines a simple electrostatic complementary model with a solvation energy model. A computer program ESCOLD(Electro Static Complementary Optimization for Ligand Docking) has been developed for Docking of phage peptide to a target enzyme. In three test cases where the phage peptides(with six amide residues binding to enzyme) of X-ray crystallographically determined complexes are redocked, the family of the orientations closest to the experimental binding geometry was correctly identified with the solvation energy score.

Key words: Enzyme-phage peptide, Docking, Surface electrostatic complementary, Solvation energy

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