Design of nanobody targeting SARS-CoV-2 spike glycoprotein using CDR-grafting assisted by molecular simulation and machine learning
Fig 2
(A) Important interactions between CR3022 and the receptor-binding domain (RBD) of SARS-CoV-2 [31]. The heavy chain of CR3022 is depicted in orange, the light chain in yellow, and the SARS-CoV-2 RBD in cyan. Dashed lines indicate the presence of hydrogen bonds(B) Computational mutagenesis by alanine scanning for the residues in the interaction interface. Each bar denotes the predicted binding G for a given residue upon alanine mutation. A threshold of 1 REU, shown as a dashed line, was chosen as cut-off to predict destabilizing effects (red bars), suggesting importance for binding. Blue bars represent stabilizing or no effect on the
G upon alanine replacement.