铜锌金属天然酶活性中心量子化学计算  

Quantum Chemistry Calculation of the Copper and Zinc Active Site of Natural Enzyme

作　　者：赵茹[1] 刘晓红[1] 尹宇新[1] 岳俊杰[1] 孙云[1] 马燕[1] 刘小兰[1] 

机构地区：[1]天津师范大学化学与生命科学学院

出　　处：《有机化学》2003年第9期1001-1003,共3页Chinese Journal of Organic Chemistry

基　　金：天津市教委自然科学基金 (No .972 0 2 )资助项目

摘　　要：以菠菜叶中天然超氧化物歧化酶 (SOD)铜锌活性中心及人为去掉金属锌的活性中心为模板 ,运用Gaussian 94量子化学程序 ,在B3LYP/LANL2DZ基组水平上进行了计算 ,获得了分子轨道能量、电荷分布以及原子轨道对前沿分子轨道贡献的信息 .结果表明 ,金属铜对于催化歧化超氧阴离子O2 -·具有至关重要的作用 ,而金属锌起到稳定结构和促成构建活性中心的作用 .The active sites of copper and zinc-containing superoxide dismutase (CuZn-SOD) and Cu-SOD were extracted from spinach CuZn-SOD crystal structure as models. The quantum chemistry calculations on die models were performed by using Gaussian 94 with B3LYP/Lanl2DZ basis set to obtain information of molecular orbital energies, charges and atomic orbital contribution to the frontier molecular orbitals. The result indicates that copper plays an important role in catalyzing the O-2(-.) dismutation, zinc not only stabilizes the whole structure but also promotes organization of the active site structure.

关 键 词：铜锌超氧化物歧化酶 CuZn-SOD活性中心 CU(II) Zn(Ⅱ) 量子化学计算 自由基 分子轨道 

分 类 号：O629.8[理学—有机化学]