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学科主题: 生命有机化学
题名: Molecular modeling of the interactions of trichosantin with four substrate analogs
其他题名: 天花粉蛋白与四个底物类似物的相互作用的计算机模拟
作者: Gu YJ(顾亦军) ; Chen WY(陈微言) ; Xia ZX(夏宗芗)
通讯作者: 夏宗芗
刊名: J. Protein Chem.
发表日期: 2000-01-01
卷: 19, 期:4, 页:291-297
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所生命有机国家开放实验室
英文摘要: Trichosanthi cn (TCS is a ribonume- inactivating protein (RIP} that posacases N-glvcosidase activity. It inactisates ribusumes and arlests protein synthesis by removing a specific adenine from 28S rRNA. A molecular dynamics simuular dynamics simulated annealing method was applied to study the binding modes of TCS with substrate analogs, three oligonucleotides GAG, GAGA, and CGAGAG, based on the crystal structures of the stable complexes of TCS with NADPH and with the reaction produet adenine. A water molecule proposed to be responsiblefor hydrolyzine the N-glycosidic bond was included in the model. All the oligoribonucleotides can dock into the active cleft of TCAS without unfavorable contacts. The interactions of TCS with NADH were also studiedl by a molecular dynamics simulated annealing method. The interaction of TCS with NADH were also studied by a molecular dynamics simulated annealing method. The interaction energy between NADH and TCS was compared with that between NADPH and TCS. Showitng that the lack of 2'-phosphate group leads to an energy rise of 20 kcal/mol.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23668
Appears in Collections:生命有机化学国家重点实验室_期刊论文

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Recommended Citation:
Gu YJ,Chen WY,Xia ZX. Molecular modeling of the interactions of trichosantin with four substrate analogs[J]. J. Protein Chem.,2000,19(4):291-297.
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