Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 20, Issue 18, Pages -Publisher
MDPI
DOI: 10.3390/ijms20184654
Keywords
the PD-1/PD-L1 complex; protein-protein interactions; the PD-L1 protein; docking; ligand-protein interactions
Funding
- University of Nebraska at Omaha
- Ministry of Education Scholarship, Qassim University (Buraydah, Saudi Arabia)
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The programmed cell death protein 1 (PD-1)/programmed cell death ligand 1 (PD-L1) is an immune checkpoint (ICP) overexpressed in various types of tumors; thus, it has been considered as an important target for cancer therapy. To determine important residues for ligand binding, we applied molecular docking studies to PD-1/PD-L1 complex inhibitors against the PD-L1 protein. Our data revealed that the residues Tyr56, Asp122, and Lys124 play critical roles in ligand binding to the PD-L1 protein and they could be used to design ligands that are active against the PD-1/PD-L1 complex. The formation of H-bonds with Arg125 of the PD-L1 protein may enhance the potency of the PD-1/PD-L1 binding.
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