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	M~(pro)-C蛋白三维结构域交换的机理:来自分子模拟的线索(英文); Mechanism of 3D Domain Swapping for M-pro-C: Clues from Molecular Simulations
	黄永棋 ; 康雪 ; 夏斌 ; 刘志荣
	2012
关键词	SARS冠状病毒 主蛋白酶 分子模拟 结构域交换 蛋白质-蛋白质相互作用 蛋白质解折叠 SARS coronavirus Main protease Molecular simulation Domain swapping Protein-protein interaction Protein unfolding
英文摘要	SARS冠状病毒主蛋白酶(Mpro)在病毒的蛋白酶切过程中发挥着重要作用.Mpro的晶体结构显示它存在两种形式的二聚体:一种是发生三维结构域交换的形式,另一种是非交换的形式.Mpro的C端结构域(Mpro-C)单独表达时也能形成与全长Mpro类似的三维结构域交换二聚体.三维结构域交换通常发生在蛋白质的表面,但Mpro-C的结构域交换却发生在疏水核心.在本文中,我们利用分子动力学模拟及三维结构域交换预测算法研究了Mpro-C中被高度埋藏的核心螺旋片段发生交换的机理.我们发现基于结构与基于序列的已有算法都不能正确预言出Mpro-C和Mpro中发生结构域交换的铰链区位置.分子模拟结果表明Mpro-C...; SARS coronavirus main protease (M-pro) is a key enzyme involved in the extensive proteolytic processing of the virus' polyproteins. The crystal structure of M-pro reveals that the enzyme exists in two different homo-dimeric forms: a three-dimensional (3D) domain-swapped form; and a non-3D domain-swapped form. The isolated C-terminal domain (M-pro-C) also forms a 3D domain-swapped structure similar to the full-length protein. Unlike conventional 3D domain-swapped structures, in which the swapped regions are located on the surface, M-pro-C swaps a helix at the core of a folded domain. In this work, we used molecular dynamics simulations and 3D domain-swapping predictions to investigate how a highly buried core helix in the helix bundle structure of M-pro-C can be swapped. We found that both structure- and sequence-based methods failed to predict the location of the hinge loop in M-pro-C and M-pro. Extensive molecular dynamics simulations were performed to investigate the structural properties of the unfolded monomer and the 3D domain-swapped dimer of M-pro-C. We found that, although the swapped region was buried in the native state, it was exposed in the unfolded monomer. Our results suggest that the opening of the swapped region in the fully or partially unfolded state may promote interactions between monomers and the formation of domain-swapped dimers.; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 1; 10; 2411-2417; 28
语种	中文
出处	知网 ; 万方 ; SCI
出版者	物理化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/79732]
专题	化学与分子工程学院 生命科学学院
推荐引用方式 GB/T 7714	黄永棋,康雪,夏斌,等. M~(pro)-C蛋白三维结构域交换的机理:来自分子模拟的线索(英文), Mechanism of 3D Domain Swapping for M-pro-C: Clues from Molecular Simulations. 2012-01-01.

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