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Figure 3
A glimpse into examples 2–4. (a) Example 2 depicts drug molecules (shown in glowing yellow) binding to the dimeric biological assembly of the COVID-19 main protease (monomers shown as a blue surface and brown cartoons) in 92 PDB structures determined by X-ray crystallo­graphy. The image is a snapshot taken from an animation of the whole data set. The insets show a 3D-printed translucent monomer model (bottom) and how one may illuminate it (right) to highlight specific areas with a laser (red spot). The orientation of the image on the right is similar to that of the brown monomer subunit shown on the left. (b) Example 3 renders a molecular-dynamics simulation of the SARS-CoV-2 spike receptor-binding domain binding to the ACE2 receptor (D. E. Shaw Research). A depth-of-field effect is used to draw attention to the binding interface. (c) Example 4 represents results on species variability of the binding interface from a bioinformatics analysis. The interacting residues are colored on a pink color scale according to the HADDOCK docking score from Rodrigues et al. (2020BB13) and their size is varied according to residue conservation as assessed through a Shannon entropy measure.

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ISSN: 2059-7983
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