Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein

doi:10.1016/j.biochi.2021.05.001

KMS > iHuman研究所 > PI研究组 > Garth John Thompson组

	Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein
	Ma, Shaojie 1,2,3; Li, Hui2,4,5 ; Yang, Jun 1,3; Yu, Kunqian 2,4,5
	2021-08
发表期刊	BIOCHIMIE (IF:3.3[JCR-2023],3.5[5-Year])
ISSN	0300-9084
EISSN	1638-6183
卷号	187 页码:1-13
发表状态	已发表
DOI	10.1016/j.biochi.2021.05.001
摘要	The recent outbreak of SARS-CoV-2 has had a profound effect on the world. Similar to that in SARS-CoV, the entry receptor of SARS-CoV-2 is ACE2. The binding of SARS-CoV-2 spike protein to ACE2 is the critical to the virus infection. Recently multiple species (human, Chinese chrysanthemum, Malay pangolin and cat) have been reported to be susceptible to the virus infection. However, the binding capacity and the detailed binding mechanism of SARS-CoV-2 spike protein to ACE2 of these species remains unexplored. Herein free energy calculations with MM-GBSA and Potential of Mean Forces together reveal that the Human-SARS-CoV-2 has a higher stability tendency than Human-SARS-CoV. Meanwhile, we uncover that SARS-CoV-2 has an enhanced ability to bind with the ACE2 in humans, pangolins and cats compared to that in bats. Analysis of key residues with energy decomposition and residue contact maps reveal several important consensus sites in ACE2s among the studied species, and determined the more favorable specified residues among the different types of amino acids. These results provide important implications for understanding SARS-CoV-2 host range which will make it possible to control the spread of the virus and use of animal models, targeted drug screening and vaccine candidates against SARS-CoV2.& nbsp; (c) 2021 Elsevier B.V. and Societe Fran & ccedil;aise de Biochimie et Biologie Moleculaire (SFBBM). All rights reserved.
关键词	SARS-CoV-2 ACE2 Molecular simulation Binding energy Animal hosts
学科领域	生物学
学科门类	理学::生物学
收录类别	SCIE ; SCI
语种	英语
WOS研究方向	Biochemistry & Molecular Biology
WOS类目	Biochemistry & Molecular Biology
WOS记录号	WOS:000672591800001
出版者	ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127714
专题	iHuman研究所_PI研究组_Garth John Thompson组免疫化学研究所
通讯作者	Yang, Jun; Yu, Kunqian
作者单位	1.Huazhong Univ Sci & Technol, Coll Life Sci & Technol & Collaborat Innovat, Ctr Brain Sci, Key Lab Mol Biophys,Minist Educ, Wuhan 430074, PR, Peoples R China; 2.Shanghai Inst Mat Medica, Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, PR, Peoples R China; 3.Natl Ctr Magnet Resonance Wuhan, Wuhan Inst Phys & Math, Innovat Acad Precis Measurement Sci & Technol, Chinese Acad Sci,Lab Magnetic Resonance Biol Syst, Wuhan, Peoples R China; 4.Shanghai Tech Univ, Shanghai Inst Adv Immunochem Studies, Sch Life Sci & Technol, Shanghai 200031, Peoples R China; 5.Univ Chinese Acad Sci, Beijing 100049, PR, Peoples R China
通讯作者单位	免疫化学研究所
推荐引用方式 GB/T 7714	Ma, Shaojie,Li, Hui,Yang, Jun,et al. Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein[J]. BIOCHIMIE,2021,187:1-13.
APA	Ma, Shaojie,Li, Hui,Yang, Jun,&Yu, Kunqian.(2021).Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein.BIOCHIMIE,187,1-13.
MLA	Ma, Shaojie,et al."Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein".BIOCHIMIE 187(2021):1-13.