Ras GAP作用下ras P21水解GTP的计算机模拟分析  

Computer Simulation of ras P21 Hydrolyzing GTP under RasGAP's Catalysis

作　　者：贾振宁[1] 谢简[1] 汤斌[1] 张慧[1] 冯胜彦[1] 

机构地区：[1]武汉大学生命科学学院,中国湖北武汉430072

出　　处：《激光生物学报》2005年第1期27-36,共10页Acta Laser Biology Sinica

摘　　要：利用PDB(brookhavenproteindatabank)文库提供的晶体结构数据 ,从大分子的计算机三维模拟分析入手 ,分析了rasP2 1在RasGAP(GTPase activatingproteinofRAS)作用下水解GTP的具体机制。对rasP2 1核苷酸结合口袋的微环境和rasP2 1在GTP水解过程中的结构变化进行了讨论。在分析rasP2 1空间三维结构的基础上 ,分析了催化水解过程中RasGAP的变化。讨论了对于RasGAP和rasP2 1的结合定位以及对水解过程中rasP2 1的Switch1的构象变化起重要作用的Lys94 9手指结构 ,并给出了rasP2 1在RasGAP催化下水解GTP的一个模型 。Based upon the crystal structural data from PDB, The mechanism of ras P21 hydrolyzing GTP under RasGAP's catalysis is analyzed by computer simulation for macrobiomolecule. The environment of nucleotide-binding pocket and Structural change of ras P21 upon GTP hydrolysis are discussed. Based upon three-dimensional structural analysis of ras P21, RasGAP's structural change upon GTP hydrolysis is analyzed. The Lys949 finger is indicated that contributes much to the orientation and binding between RasGAP and ras P21 as well as Switch1's conformational change upon GTP hydrolysis. A model of ras P21 hydrolyzing GTP under RasGAP's catalysis is advanced and the analytic result is the basis of further mutation analysis.

关 键 词：rαsP21 RASGAP 结构分析 计算机模拟 

分 类 号：Q71[生物学—分子生物学]