高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (1): 102.

• 研究论文 • 上一篇    下一篇

乙型肝炎表面抗原片段三维结构的同源模建及其配体的设计

张媛1, 李泽生1, 孙苗1, 肖景发1, 白玉白2, 李铁津2, 孙家锺1   

  1. 1. 吉林大学理论化学研究所,理论化学计算国家重点实验室;
    2. 吉林大学化学学院,长春 130023
  • 收稿日期:2004-03-10 出版日期:2005-01-10 发布日期:2005-01-10
  • 通讯作者: 李泽生(1954年出生),男,博士,教授,博士生导师,从事理论化学基础理论及应用研究.E-mail:zeshengli@mail.jlu.edu.cn E-mail:zeshengli@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20333050)资助

Homology Modeling of Three-dimension Structure of Hepatitis B Surface Antigen Fragment and Its Ligand Design

ZHANG Yuan1, LI Ze-Sheng1, SUN Miao1, XIAO Jing-Fa BAI Yu-Bai1, LI Tie-Jin2, SUN Chia-Chung2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. College of Chemistry, Jinlin University, Changchun 130023, China
  • Received:2004-03-10 Online:2005-01-10 Published:2005-01-10

PDF (PC)

被引次数

8

摘要： 利用同源模建和分子动力学优化得到了一种乙肝表面抗原片段的三维结构.通过对活性部位的分析,设计了与抗原片段相结合的配体.讨论了Trp163,Trp165和Pro70对于紧密结合配体所起的重要作用,抗原片段与配体之间的氢键也决定了它们结合的相对位置.从复合物得到的结构信息将有助于揭示配体与乙肝抗原的作用机理,促进乙型肝炎病人诊断与治疗试剂的研制

关键词: 同源模建, 分子设计, 配体从头设计, 对接

Abstract: By means of the homology modeling and docking methods, a theoretical study on hepatitis B surface antigen(HBsAg) fragment(44_170) was performed. The three-dimension structure of HBsAg fragment(44_170) is built up based on the crystal structures of whey acidic protein(PDB code 1CJH) and ricin glycosidase (PDB code 2AAI). A new ligand is designed based on the structure of acceptor HBsAg(44_170) and the ligand is docking to HBsAg fragment. The result shows that Trp163 and Trp165 in the complex have strong van der Waals contacts with the ligand, and this result is in agreement with the experimental one in refrence reported by Wang et al. The hydrogen bonding interactions between ligand and tryptophan residues as well as proline residue of HBsAg also play an important role in locating effects. The results obtained may be helpful for further studies of the structure-based ligand designing of new compounds.

Key words: Homology modeling, Molecule design, De novo ligand design, Docking

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