Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation

doi:10.1002/adts.202100152

	Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation
	Li, Yao 1,2,3; Wang, Tong 3; Zhang, Juanrong 1,2,3; Shao, Bin 3; Gong, Haipeng 1,2; Wang, Yusong 3; He, Xinheng 3,4; Liu, Siyuan 3,5,6; Liu, Tie-Yan 3
刊名	ADVANCED THEORY AND SIMULATIONS
	2021-09-02
页码	13
关键词	"wedge" effect molecular dynamics simulations N-terminal domain SARS-CoV-2 Spike protein
DOI	10.1002/adts.202100152
通讯作者	Wang, Tong(watong@microsoft.com) ; Gong, Haipeng(hgong@mail.tsinghua.edu.cn)
英文摘要	SARS-CoV-2 is what has caused the COVID-19 pandemic. Early viral infection is mediated by the SARS-CoV-2 homo-trimeric Spike (S) protein with its receptor binding domains (RBDs) in the receptor-accessible state. Molecular dynamics simulation on the S protein with a focus on the function of its N-terminal domains (NTDs) is performed. The study reveals that the NTD acts as a "wedge" and plays a crucial regulatory role in the conformational changes of the S protein. The complete RBD structural transition is allowed only when the neighboring NTD that typically prohibits the RBD's movements as a wedge detaches and swings away. Based on this NTD "wedge" model, it is proposed that the NTD-RBD interface should be a potential drug target.
资助项目	National Natural Science Foundation of China[31670723] ; National Natural Science Foundation of China[81861138009] ; National Natural Science Foundation of China[91746119] ; Beijing Advanced Innovation Center for Structural Biology
WOS关键词	SWISS-MODEL ; CORONAVIRUS ; SEQUENCE ; ZINC
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000692039200001
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/297783]
专题	中国科学院上海药物研究所
通讯作者	Wang, Tong; Gong, Haipeng
作者单位	1.Tsinghua Univ, Sch Life Sci, MOE Key Lab Bioinformat, Beijing 100084, Peoples R China 2.Tsinghua Univ, Beijing Adv Innovat Ctr Struct Biol, Beijing 100084, Peoples R China 3.Microsoft Res Asia, Beijing 100080, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China 5.Sun Yat Sen Univ, Sch Data & Comp Sci, Guangzhou 510006, Peoples R China 6.Guangdong Key Lab Big Data Anal & Proc, Guangzhou 510006, Peoples R China
推荐引用方式 GB/T 7714	Li, Yao,Wang, Tong,Zhang, Juanrong,et al. Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation[J]. ADVANCED THEORY AND SIMULATIONS,2021:13.
APA	Li, Yao.,Wang, Tong.,Zhang, Juanrong.,Shao, Bin.,Gong, Haipeng.,...&Liu, Tie-Yan.(2021).Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation.ADVANCED THEORY AND SIMULATIONS,13.
MLA	Li, Yao,et al."Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation".ADVANCED THEORY AND SIMULATIONS (2021):13.