Computational Insights into the Allosteric Effect and Dynamic Structural Features of the SARS-COV-2 Spike Protein

被引：12

作者：

Xue, Qiao ^{[1
]}

Liu, Xian ^{[1
]}

Pan, Wenxiao ^{[1
]}

Zhang, Aiqian ^{[1
,2
,3
]}

Fu, Jianjie ^{[1
,2
,3
]}

Jiang, Guibin ^{[1
,2
,3
]}

机构：

[1] Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China

[2] Univ Chinese Acad Sci, Coll Resources & Environm, Beijing 100049, Peoples R China

[3] Univ Chinese Acad Sci, Hangzhou Inst Adv Study, Sch Environm, Hangzhou 310000, Peoples R China

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2022年 / 28卷 / 06期

基金：

中国国家自然科学基金;

关键词：

ACE2; allosterism; molecular dynamics; SARS-COV-2; spike proteins; BINDING; CLEAVAGE;

D O I：

10.1002/chem.202104215

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

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页数：9

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