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

doi:10.1080/08927022.2012.683526

	Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin
	Wang, Mian 1,2; Du, Yun 2; Wang, Jianyi 1; Luo, Xiaomin2 ; Jiang, Hualiang2 ; Zhang, Naixia2 ; Xu, Yechun2
刊名	MOLECULAR SIMULATION
	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
DOI	10.1080/08927022.2012.683526
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.
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关键词	EMPIRICAL FORCE-FIELD ; MOLECULAR-DYNAMICS ; CONFORMATIONAL DYNAMICS ; NUCLEIC-ACIDS ; PROTEASOME ; SIMULATIONS ; BINDING ; DOMAIN ; RECOGNITION ; PROTEINS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000308864000009
内容类型	期刊论文
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.