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 S \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${}^\text{B}$$\end{document} B 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.
【저자키워드】 Biochemistry, Computational biology and bioinformatics, Viral proteins, Biological physics, Biophysics, Proteins, 【초록키워드】 Structure, Vaccine, pandemic, drugs, in vitro, in silico, database, antiviral drug, Protein, SARS-CoV-2 spike protein, Scientific community, targets, protein structures, in vivo, information, SARS-CoV-2 spike, flexibility, docking study, S1 subunit, structures, Docking studies, rigidity, domain, movement, Complete, PDB, the S1 subunit, identify, develop, example, resolved, SARS-CoV-2 drug, the SARS-CoV-2, 【제목키워드】 Structure, Protein,