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Flexibility and mobility of SARS-CoV-2-related protein structures
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Roemer, Rudolf A., Roemer, Navodya S. and Wallis, A. Katrine (2021) Flexibility and mobility of SARS-CoV-2-related protein structures. Scientific Reports, 11 . 4257 . doi:10.1038/s41598-021-82849-2
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Official URL: https://doi.org/10.1038/s41598-021-82849-2
Abstract
The worldwide CoVid-19 pandemic has led to an unprecedented push across the whole of the scientific community to develop a potent antiviral drug and vaccine as soon as possible. Existing academic, governmental and industrial institutions and companies have engaged in large-scale screening of existing drugs, in vitro, in vivo and in silico. Here, we are using in silico modelling of possible SARS-CoV-2 drug targets, as deposited on the Protein Databank (PDB), and ascertain their dynamics, flexibility and rigidity. For example, for the SARS-CoV-2 spike protein – using its complete homo-trimer configuration with 2905 residues – our method identifies a large-scale opening and closing of the S1 subunit through movement of the SB domain. We compute the full structural information of this process, allowing for docking studies with possible drug structures. In a dedicated database, we present similarly detailed results for the further, nearly 300, thus far resolved SARS-CoV-2-related protein structures in the PDB.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QR Microbiology Q Science > QR Microbiology > QR355 Virology R Medicine > RA Public aspects of medicine |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) > Biological Sciences ( -2010) Faculty of Science, Engineering and Medicine > Science > Physics |
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| Library of Congress Subject Headings (LCSH): | COVID-19 (Disease), Proteins -- Structure, Drugs -- Design -- Methodology, Proteins -- Immunology, Glycoproteins -- Immunology, Vaccines, Coronavirus infections -- Pathogenesis | ||||||
| Journal or Publication Title: | Scientific Reports | ||||||
| Publisher: | Nature Publishing Group | ||||||
| ISSN: | 2045-2322 | ||||||
| Official Date: | 19 February 2021 | ||||||
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| Volume: | 11 | ||||||
| Article Number: | 4257 | ||||||
| DOI: | 10.1038/s41598-021-82849-2 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access | ||||||
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