The programmed cell death protein 1 (PD-1)/programmed cell death ligand 1 (PD-L1) is\nan immune checkpoint (ICP) overexpressed in various types of tumors; thus, it has been considered\nas an important target for cancer therapy. To determine important residues for ligand binding,\nwe applied molecular docking studies to PD-1/PD-L1 complex inhibitors against the PD-L1 protein.\nOur data revealed that the residues Tyr56, Asp122, and Lys124 play critical roles in ligand binding to\nthe PD-L1 protein and they could be used to design ligands that are active against the PD-1/PD-L1\ncomplex. The formation of H-bonds with Arg125 of the PD-L1 protein may enhance the potency of\nthe PD-1/PD-L1 binding.
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