高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (10): 1885.

• 研究快报 • 上一篇    下一篇

嘧啶核苷磷酸化酶的α和α/β结构域刚性移动的动力学模拟

高雪峰, 黄旭日, 孙延波   

  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:2003-07-16 出版日期:2003-10-24 发布日期:2003-10-24
  • 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@mail.jlu.edu.cn E-mail:llhx@mail.jlu.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

Dynamics Simulation of Rigid Body Movement of the α and α/β Domains of Pyrimidine Nucleoside Phosphorylase

GAO Xue-Feng, HUANG Xu-Ri, SUN Yan-Bo   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2003-07-16 Online:2003-10-24 Published:2003-10-24

关键词: 嘧啶核苷磷酸化酶, 动力学模拟, 诱导作用

Abstract: Pyrimidine nucleoside phosphorylase(PYNP) catalyzes the reversible phosphorolysis of pyrimidines in the nucleotide synthesis salvage pathway.The enzyme has two structure states: non-active opened structure and active closed structure.During change from non-active opened structure to active closed structure, the protein loop connecting domain α to domain α/β becomes bent remarkablely, which results in two domains closed up, and binding pocket reduce obviously.Setting about from the inactive-open X-ray structure, applying the method of molecular dynamic simulation, putting the ligand in the active-pocket, we carry out a dynamic simulation in the CVFF force-field for the entire system.The structures obstained are more approximately to the active-close X-ray structures, it proves that the rigid movement of the domains is arouse by the inducing effect of the ligand molecules.

Key words: Pyrimidine nucleoside phosphorylase, Dynamic simulation, Induction

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