病毒末端DNA与不同长度HIV-1整合酶四聚体的对接研究(英文)  

Docking Study of HIV-1 Integrase Tetramer with Different Length Segments of Viral End DNA

作　　者：柯国涛[1] 李平[1] 胡建平[1,2] 谭建军[1] 陈慰祖[1] 王存新[1] 

机构地区：[1]北京工业大学生命科学与生物工程学院,北京100124 [2]乐山师范学院化学与生命科学学院,四川乐山614004

出　　处：《生物物理学报》2010年第10期902-906,共5页Acta Biophysica Sinica

基　　金：supported by grants from The National Natural Science Foundation of China(10974008);"973" Program(2009CB930200);Beijing Natural Science Foundation(5072002 and 7082006);Research Fund for the Doctorate Program of Higher Education of China(200800050003);Research Fund for the Doctorate Program(X0015001200801)~~

摘　　要：整合酶(integrase,IN)是HIV病毒复制周期中的一个重要酶,一般认为,IN是以四聚体形式发挥其生物活性。本文用DOT软件包研究了IN四聚体与8个不同长度病毒末端DNA的结合模式,以及病毒DNA长度对二者识别的影响。结果表明,IN有3个DNA结合区域,其中两个是病毒DNA结合区域,另外一个是宿主DNA结合区域。模拟结果与实验数据吻合较好,本研究为基于整合酶结构的药物研发及整合酶整合机理的研究提供了良好的基础。HIV-1 integrase （IN） is an essential enzyme for viral replication cycle and a widely held assumption is that functional IN acts as a tetramer.The association of the IN tetramer with eight different length segments of viral end DNA were investigated by using DOT package.Based on the eight bindings, the DNA binding regions of IN tetramer and the influence of the length of viral DNA to the association were explored.The results indicated that there are three DNA binding regions of IN tetramer for viral DNA, two regions are the viral DNA binding regions, and the rest is the host DNA binding region.All of the above simulation results agreed well with experimental data, which provided us a more complete structural basis for guiding drug discovery and reveling integration mechanism.

关 键 词：分子对接 HIV-1整合酶 DNA 

分 类 号：R914.3[医药卫生—药物化学]