Computational Insights into the Allosteric Effect and Dynamic Structural Features of the SARS-COV-2 Spike Protein
文献类型：期刊论文
| 作者 | Xue, Qiao; Liu, Xian ; Pan, Wenxiao; Zhang, Aiqian; Fu, Jianjie; Jiang, Guibin
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| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2022-01-27 |
| 卷号 | 28期号:6页码:e202104215 |
| ISSN号 | 0947-6539 |
| 关键词 | BINDING CLEAVAGE |
| 英文摘要 | COVID-19 caused by SARS-COV-2 is continuing to surge globally. The spike (S) protein is the key protein of SARS-COV-2 that recognizes and binds to the host target ACE2. In this study, molecular dynamics simulation was used to elucidate the allosteric effect of the S protein. Binding of ACE2 caused a centripetal movement of the receptor-binding domain of the S protein. The dihedral changes in Phe329 and Phe515 played a key role in this process. Two potential cleavage sites S1/S2 and S2 ' were exposed on the surface after the binding of ACE2. The binding affinity of SARS-COV-2 S protein and ACE2 was higher than that of SARS-COV. This was mainly due to the mutation of Asp480 in SARS-COV to Ser494 in SARS-COV-2, which greatly weakened the electrostatic repulsion. The result provides a theoretical basis for the SARS-COV-2 infection and aids the development of biosensors and detection reagents. |
| 源URL | [https://ir.rcees.ac.cn/handle/311016/47489]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 作者单位 | 1.Univ Chinese Acad Sci, Hangzhou Inst Adv Study, Sch Environm, Hangzhou 310000, Peoples R China 2.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China 3.Univ Chinese Acad Sci, Coll Resources & Environm, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xue, Qiao,Liu, Xian,Pan, Wenxiao,et al. Computational Insights into the Allosteric Effect and Dynamic Structural Features of the SARS-COV-2 Spike Protein[J]. CHEMISTRY-A EUROPEAN JOURNAL,2022,28(6):e202104215. |
| APA | Xue, Qiao,Liu, Xian,Pan, Wenxiao,Zhang, Aiqian,Fu, Jianjie,&Jiang, Guibin.(2022).Computational Insights into the Allosteric Effect and Dynamic Structural Features of the SARS-COV-2 Spike Protein.CHEMISTRY-A EUROPEAN JOURNAL,28(6),e202104215. |
| MLA | Xue, Qiao,et al."Computational Insights into the Allosteric Effect and Dynamic Structural Features of the SARS-COV-2 Spike Protein".CHEMISTRY-A EUROPEAN JOURNAL 28.6(2022):e202104215. |
入库方式： OAI收割
来源：生态环境研究中心
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