高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (12): 2279.

• 研究快报 • 上一篇    下一篇

SARS病毒蛋白水解酶的三维结构模建及可能的小肽抑制剂研究

高雪峰, 赵熹, 黄旭日, 孙家锺   

  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, 长春 130023
  • 收稿日期:2003-08-21 出版日期:2003-12-24 发布日期:2003-12-24
  • 通讯作者: 黄旭日(1962年出生),男,博士,教授,博士生导师,从事理论化学研究.E-mail:llhx@mai.ljlu.edu.cn E-mail:llhx@mai.ljlu.edu.cn
  • 基金资助:

    教育部骨干教师基金;吉林省杰出青年基金资助

3D Modeling of SARS Virus Proteinase and Study of Imaginable Peptide Inhibitor

GAO Xue-Feng, ZHAO Xi, HUANG Xu-Ri, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2003-08-21 Online:2003-12-24 Published:2003-12-24

关键词: 同源模建, 生物信息学, 活性中心, 水解酶, 抑制剂, 对接

Abstract: SARS is a positive-stranded virus featuring the largest viral RNA genomes today. The viral main proteinase(Hydrolase), controlling the activities of SARS virus replication, is an attractive target for therapy. We determined crystal structure for transmissible gastroenteritis virus(TGEV) hydrolase, and constructed a homology model for SARS coronavirus proteinase on Silicon Graphics station by Insight Ⅱ molecule simulation software. The structure may reveal remarkable degree of conservation of the substrate binding sites. We design an imaginable peptide precursor for inhibitor, and the base shape of pocket and property of the residues may be used as a basis for designing anti-SARS drugs.

Key words: Homology modeling, Bioinformatics, Binding-site, Hydrolase, Inhibitor, Dock

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