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Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin

文献类型：期刊论文

作者Wang, Mian1,2; Du, Yun2; Wang, Jianyi1; Luo, Xiaomin2; Jiang, Hualiang2; Zhang, Naixia2; Xu, Yechun2
刊名MOLECULAR SIMULATION
出版日期2012
卷号38期号:12页码:1015-1021
关键词S5a K48-linked diubiquitin dynamic behaviour MD simulations
ISSN号0892-7022
DOI10.1080/08927022.2012.683526
文献子类Article
英文摘要S5a is a critical component of proteasome and carries ubiquitin recognition function. Previous nuclear magnetic resonance (NMR) experiments have shown that K48-linked diubiquitin binds to S5a through a major and a minor conformational species. Molecular dynamics simulations have been performed on S5a and S5a: K48-linked diubiquitin complex extracted from both species to investigate the essential dynamic behaviour of the receptor S5a in free and complex with the diubiquitin. It shows that structures of S5a as well as S5a: diubiquitin complex are very mobile during the simulations, which enables the receptor to undergo a conformational interconversion from the minor to major species or vice versa, though finally the receptor alone tends to adopt a tight packed structure. The binding of diubiquitin to S5a reduces the structural mobility of the receptor, however, it is still able to cover the different conformations within each species of the complex. Despite the high mobility of the structures, the binding of ubiquitin interacting with motif 2 (UIM2) is always stronger than the UIM1 to the ubiquitin subunit. Accordingly, the current dynamic study provides a vivid view how the receptor in free and complex with diubiquitin sampled the multiple conformations as well as their exchanges revealed in two NMR structures.
WOS关键词EMPIRICAL FORCE-FIELD ; MOLECULAR-DYNAMICS ; CONFORMATIONAL DYNAMICS ; NUCLEIC-ACIDS ; PROTEASOME ; SIMULATIONS ; BINDING ; DOMAIN ; RECOGNITION ; PROTEINS
资助项目'100 Talents Project' of CAS[00000000] ; State Key Program of Basic Research of China[2009CB918501] ; Information Construction Project of Chinese Academy of Sciences during the 11th Five-Year Plan Period[00000000]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000308864000009
出版者TAYLOR & FRANCIS LTD
源URL[http://119.78.100.183/handle/2S10ELR8/278244]  
专题分析化学研究室
药物发现与设计中心
通讯作者Zhang, Naixia
作者单位1.Guangxi Univ, Sch Chem & Chem Engn, Nanning 53004, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China;
推荐引用方式
GB/T 7714		 Wang, Mian,Du, Yun,Wang, Jianyi,et al. Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin[J]. MOLECULAR SIMULATION,2012,38(12):1015-1021.
APA Wang, Mian.,Du, Yun.,Wang, Jianyi.,Luo, Xiaomin.,Jiang, Hualiang.,...&Xu, Yechun.(2012).Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin.MOLECULAR SIMULATION,38(12),1015-1021.
MLA Wang, Mian,et al."Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin".MOLECULAR SIMULATION 38.12(2012):1015-1021.

入库方式： OAI收割

来源：上海药物研究所

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