FIGURE LEGENDS
Figure 1: Surface showing a value of zero for the differential EDN between pEDNs for PD-1 and PD-L1 (A). pEDN values at the surface and examples of pairs of amino acid residues in close proximity (B).
Figure 2: pESP values for PD-1 (\(\phi_{\text{com}}^{PD-1}\left(\mathbf{r}\right)\)) and PD-L1 (\(\phi_{\text{com}}^{PD-L1}(\mathbf{r})\)) in complex condition at the PPI interface (A and B). ESP values for PD-1 (\(\phi_{\text{iso}}^{PD-1}\left(\mathbf{r}\right)\)) and PD-L1 (\(\phi_{\text{iso}}^{PD-L1}\left(\mathbf{r}\right)\)) in isolated condition at the PPI interface (C and D). Differential ESP values between \(\phi_{\text{com}}^{PD-1}\left(\mathbf{r}\right)\) and\(\phi_{\text{iso}}^{PD-1}\left(\mathbf{r}\right)\) and between\(\phi_{\text{com}}^{PD-L1}\left(\mathbf{r}\right)\) and\(\phi_{\text{iso}}^{PD-L1}\left(\mathbf{r}\right)\) at the PPI interface (E and F). The value ranges are −0.1 to +0.1 a.u. for A−D, and −0.01 to +0.01 a.u. for E and F.
Figure 3: RI-MP2 correlation contribution to the interaction energy of amino acid residues located at the PPI interface of PD-1 (A) and PD-L1 (B). The locations of these amino acid residues are also given, with the amplitude of the interaction energy represented by color.