Fig. 9

In silico mutagenesis experiments were performed by using MM/GBVI scoring function based on the MD simulation model of hPD-1/PD-L1, as descripted in Materials and Methods. a Correlation between experimental binding affinity and calculated binding energy, with the correlation coefficient (R²) of 0.83. X-axis indicates the relative binding ability of a mutant and the y-axis indicates the calculated binding energies between hPD-1 mutants and hPD-L1.The15 datasets of the relative binding ability were from literature (ref 13). b Mutants were computationally improved the binding affinity and had a better stability than wild type hPD-1. The minimum distances of the mutated sites to hPD-L1 were measured in the crystal structure (4ZQK) and MD simulation model respectively