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Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2

文献类型：期刊论文

作者Peng, Cheng1,3,4; Zhu, Zhengdan1,3,4; Shi, Yulong1,3,4; Wang, Xiaoyu3,4,5; Mu, Kaijie2,3,4; Yang, Yanqing1,3,4; Zhang, Xinben3,4; Xu, Zhijian1,3,4; Zhu, Weiliang1,3,4
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
出版日期2020-12-17
卷号11期号:24页码:10482-10488
ISSN号1948-7185
DOI10.1021/acs.jpclett.0c02958
通讯作者Xu, Zhijian(zjxu@simm.ac.cn) ; Zhu, Weiliang(wlzhu@simm.ac.cn)
英文摘要The spike protein of SARS-CoV-2 (CoV-2-S) mediates the virus entry into human cells. Experimental studies have shown the stronger binding affinity of the RBD (receptor binding domain) of CoV-2-S to angiotensin-converting enzyme 2 (ACE2) as compared to that of SARS-CoV spike (CoV-S). However, a similar or weaker binding affinity of CoV-2-S compared to that of CoV-S is observed if entire spikes are used in the bioassay. To explore the underlying mechanism, we calculated the binding affinities of the RBDs to ACE2 and simulated the transitions between ACE2-inaccessible and -accessible conformations. We found that the ACE2-accessible angle of CoV-2-S is 52.2 degrees and that the ACE2 binding strength of CoV-2-S RBD is much stronger than that of CoV-S RBD. However, CoV-2-S has much less of an ACE2-accessible conformation and is much more difficult to shift from ACE2-inaccessible to -accessible than CoV-S, making the binding affinity of the entire protein decrease. Further analysis revealed key interactional residues for strong binding and five potential ligand-binding pockets for drug research.
WOS关键词RECEPTOR-BINDING ; CORONAVIRUS ; DOMAIN ; ACE2
资助项目National Key R&D Program of China[2016YFA0502301] ; National Key R&D Program of China[2017YFB0202601]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:000609003900030
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/296127]  
专题中国科学院上海药物研究所
通讯作者Xu, Zhijian; Zhu, Weiliang
作者单位1.Univ Chinese Acad Sci, Sch Pharm, Beijing 100049, Peoples R China
2.Univ Sci & Technol China, Nano Sci & Technol Inst, Suzhou 215123, Jiangsu, Peoples R China
3.Chinese Acad Sci, CAS Key Lab Receptor Res Drug Discovery & Design, Shanghai 201203, Peoples R China
4.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
5.Shanghai Univ Elect Power, Coll Math & Phys, Shanghai 200090, Peoples R China
推荐引用方式
GB/T 7714		 Peng, Cheng,Zhu, Zhengdan,Shi, Yulong,et al. Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2020,11(24):10482-10488.
APA Peng, Cheng.,Zhu, Zhengdan.,Shi, Yulong.,Wang, Xiaoyu.,Mu, Kaijie.,...&Zhu, Weiliang.(2020).Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,11(24),10482-10488.
MLA Peng, Cheng,et al."Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 11.24(2020):10482-10488.

入库方式： OAI收割

来源：上海药物研究所

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