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	pH-dependent conformational flexibility of the SARS-CoV main proteinase (M-pro) dimer: Molecular dynamics simulations and multiple X-ray structure analyses
	Tan, JZ ; Verschueren, KHG ; Anand, K ; Shen, JH ; Yang, MJ ; Xu, YC ; Rao, ZH ; Bigalke, J ; Heisen, B ; Mesters, JR ; Chen, KX ; Shen, X ; Jiang, HL ; Hilgenfeld, R
	2010-05-11 ; 2010-05-11
关键词	SARS-CoV M-pro molecular dynamics simulation new crystal forms multiple X-ray structures conformational flexibility ACUTE RESPIRATORY SYNDROME CORONAVIRUS 3C-LIKE PROTEINASE ELECTRON-DENSITY DESIGN INHIBITORS PROTEASE BIOSYNTHESIS PURIFICATION DIMERIZATION MECHANISMS Biochemistry & Molecular Biology
中文摘要	The SARS coronavirus main proteinase (M-pro) is a key enzyme in the processing of the viral polyproteins and thus an attractive target for the discovery of drugs directed against SARS. The enzyme has been shown by X-ray crystallography to undergo significant pH-dependent conformational changes. Here, we assess the conformational flexibility of the Mpro by analysis of multiple crystal structures (including two new crystal forms) and by molecular dynamics (MD) calculations. The MD simulations take into account the different protonation states of two histidine residues in the substrate-binding site and explain the pH-activity profile of the enzyme. The low enzymatic activity of the Mpro monomer and the need for dimerization are also discussed. (c) 2005 Elsevier Ltd. All rights reserved.
语种	英语 ; 英语
出版者	ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD ; LONDON ; 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/26860]
专题	清华大学
推荐引用方式 GB/T 7714	Tan, JZ,Verschueren, KHG,Anand, K,et al. pH-dependent conformational flexibility of the SARS-CoV main proteinase (M-pro) dimer: Molecular dynamics simulations and multiple X-ray structure analyses[J],2010, 2010.
APA	Tan, JZ.,Verschueren, KHG.,Anand, K.,Shen, JH.,Yang, MJ.,...&Hilgenfeld, R.(2010).pH-dependent conformational flexibility of the SARS-CoV main proteinase (M-pro) dimer: Molecular dynamics simulations and multiple X-ray structure analyses..
MLA	Tan, JZ,et al."pH-dependent conformational flexibility of the SARS-CoV main proteinase (M-pro) dimer: Molecular dynamics simulations and multiple X-ray structure analyses".(2010).

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