Structural and energetic profiling of SARS-CoV-2 receptor binding domain antibody recognition and the impact of circulating variants
Fig 8
Profiling antibody and receptor RBD binding effects for circulating SARS-CoV-2 variants.
Computational mutagenesis was used to predict binding affinity effects (ΔΔGs) of SARS-CoV-2 variants of concern Alpha (B.1.1.7; RBD substitution N501Y), Beta (B.1.351; RBD substitutions K417N, E484K, N501Y), Gamma (P.1; RBD substitutions K417T, E484K, N501Y), and Delta (B.1.617.2; RBD substitutions L452R, T478K), using (A) Rosetta and (B) FoldX. ΔΔG values are shown as boxplots grouped by antibody clusters or ACE2 receptor, with all antibody ΔΔG values shown as points, and the ACE2 ΔΔG value represented as a horizontal bar in each boxplot. Both Rosetta and FoldX ΔΔG values are commensurate with energies in kcal/mol.