Molecular modeling studies on the binding mode of the PD-1/PD-L1 complex inhibitors

Suliman Almahmoud, Haizhen A. Zhong

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


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.

Original languageEnglish (US)
Article number4654
JournalInternational journal of molecular sciences
Issue number18
StatePublished - Sep 2 2019


  • Docking
  • Ligand-protein interactions
  • Protein-protein interactions
  • The PD-1/PD-L1 complex
  • The PD-L1 protein

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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