Fig. 4: In silico analysis of amino acids of SARS-CoV-2 macrodomain critical for ADP-ribose binding.
From: Screening assay to monitor mono-ADP-ribosylhydrolase activity of viral macrodomains in cells
a In silico alanine scan docking scores for all residues framing the binding site. The docking scores refer to AutoDock 4.1. b Computational introduction of point mutations at the seven selected sites and re-docking of ADP-ribose. The docking scores refer to the Schrodinger 2022.1 standard protocol glide score. c RMSD of the SARS-CoV-2 macrodomain in comparison to the three indicated mutants. d RMSF of the in (c) indicated macrodomain variants.
