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| Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor | |
Guo,Sheng; Yang,Jing ; Lei,Yu; Liu,Bin; Zhang,Wei; Zhang,Li; Zuo,Zhili
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| 2021 | |
| Source Publication | JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| ISSN | 1093-3263 |
| Volume | 105Pages:107893 |
| Abstract | Background: The emergence of a novel coronavirus (SARS-CoV-2) has been spreading worldwide in 2020. Coronaviruses could mainly cause respiratory tract infections in humans and multiple system infections in many animals. The coronavirus enters the host cell through the binding of surface spike glycoprotein (S Protein) with host angiotensin-converting enzyme-II (ACE2) protein. Methods: ACE2 sequences of various species were aligned with human ACE2, accordingly, homology models for different species were constructed. Then, S-protein-ACE2 complexes were constructed using the generated homology models. The molecular dynamics simulations and Molecular Mechanics/ Poisson-Boltzmann Surface Area (MM/PBSA) were carried out to study the dynamical behavior of the generated S-ACE2 virtual complexes. Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF) and Radius of Gyration (Rg) were calculated to evaluate protein stability and compactness. Results: The binding free energies of S protein with ACE2 from Procyon lotor and Camelus dromedarius are about equal to that of humans. By comparing the free binding energies it were possible to identify potential viral hosts that could transmit the virus to human (risk of cross-species transmission). The predication showed that, besides human beings, SARS-CoV-2 may possibly infect Procyon lotor and Camelus dromedarius as well.(c) 2021 Elsevier Inc. All rights reserved. |
| Keyword | SARS-CoV-2 COVID-19 Homology modeling Molecular dynamics simulation Binding free energy CORONAVIRUS SPIKE PROTEIN ACTIVATION GROMACS ENTRY |
| DOI | 10.1016/j.jmgm.2021.107893 |
| WOS ID | WOS:000647600400018 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.kib.ac.cn/handle/151853/73076 |
| Collection | 中国科学院昆明植物研究所 |
| Affiliation | 1.Sichuan Univ Sci & Engn, Sch Chem Engn, 180 Xueyuan St,Huixing Rd, Zigong 643000, Sichuan, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China |
| Recommended Citation GB/T 7714 | Guo,Sheng,Yang,Jing,Lei,Yu,et al. Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2021,105:107893. |
| APA | Guo,Sheng.,Yang,Jing.,Lei,Yu.,Liu,Bin.,Zhang,Wei.,...&Zuo,Zhili.(2021).Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,105,107893. |
| MLA | Guo,Sheng,et al."Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 105(2021):107893. |
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