Discovery and characterization of sites through molecular dynamics with probes and virtual screening to propose new immunobiological targeting the PD-1

and reorganizing the side chain of R86 and E84. This conformation change has a prohibitive effect on the interaction between PD-1 PD-L1 given the collision between the F strand, the FG loop, and the N-terminal residues of PD-L1 with the C’D loop of PD-1. Conclusion: Our results reveal a new conformation in PD-1 that prohibits interaction with PD-L1 and can be used as a reference for the formulation of alternative mAbs to block the interaction between the two proteins. From here, we are able, supported by the structural information obtained, to start prospecting for new antibodies targeting the PD-1 and PD-L1 pathway.