Fig. 3.

a. The multiple structure alignment of scaffolds generated for PD-L1 variants shows the divergent impact of the amino acid substitution on the protein structure. The variants are annotated with the rank (1, 2, or 3) that corresponds to the relative proportion of the MD structures that occupy that structure. b When the representative scaffolds are aligned to the initial crystal structure (grey), the conformational changes of the PD-L1 binding residues show the divergence of the variant structural scaffolds from those derived from the wildtype simulations (blue)