Author: Cecylia S. Lupala; Xuanxuan Li; Jian Lei; Hong Chen; Jianxun Qi; Haiguang Liu; Xiao-dong Su
Title: Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS-CoV-2 spike protein Document date: 2020_3_27
ID: kifqgskc_1
Snippet: The outbreak of a new type of severe pneumonia COVID-19 started in December 2019 1 has been going on world-wide, and caused over 15,000 fatalities, infected more than 96% compared to the closest bat coronavirus RaTG13, about 89% compared to two other bat SARS-like viruses (Bat-SL-CoVZC45 & Bat-SL-CoVZXC21), and 79% compared to the SARS-CoV 3, 4 . Furthermore, the SARS-CoV-2 spike protein has a protein sequence identity of 73% for the receptor bin.....
Document: The outbreak of a new type of severe pneumonia COVID-19 started in December 2019 1 has been going on world-wide, and caused over 15,000 fatalities, infected more than 96% compared to the closest bat coronavirus RaTG13, about 89% compared to two other bat SARS-like viruses (Bat-SL-CoVZC45 & Bat-SL-CoVZXC21), and 79% compared to the SARS-CoV 3, 4 . Furthermore, the SARS-CoV-2 spike protein has a protein sequence identity of 73% for the receptor binding domain (RBD) with the SARS-CoV RBD (denoted as SARS-RBD in the following). The SARS-CoV and SARS-CoV-2 both utilize the human Angiotensin converting enzyme 2 protein (ACE2) to initiate the spike protein binding and facilitate the fusion to host cells [5] [6] [7] [8] [9] . The 193-residue RBD of the SARS-CoV spike protein has been found to be sufficient to bind the human ACE2 6 . Based on this fact, the RBD of SARS-CoV-2 becomes a critical protein target for drug development to treat the COVID-19. When this study was started, neither the crystal structure of the SARS-CoV-2 spike protein nor the RBD segment were determined, so the homology modeling approach was applied to construct the model of the SARS-CoV-2 spike RBD in complex with the human ACE2 binding domain (denoted as CoV2-RBD/ACE2 in the following).
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