Structural and energetic profiling of SARS-CoV-2 receptor binding domain antibody recognition and the impact of circulating variants
Fig 7
Profiling antibody and receptor binding effects of RBD point substitutions from circulating SARS-CoV-2 variants.
Computational mutagenesis in Rosetta [26] was used to predict binding affinity effects (ΔΔGs) of RBD variant substitutions K417N, K417T, L452R, S477N, T478K, E484K, E484Q, and N501Y for 70 antibodies that target the RBD, as well as the ACE2 receptor. ΔΔG values are shown as boxplots grouped by antibody clusters, with all antibody ΔΔG values shown as points, and the ACE2 ΔΔG value represented as a horizontal bar in each boxplot. ΔΔG values are in Rosetta Energy Units (REU), which are comparable to energies in kcal/mol.