Figure 2.

Mechanism of PD-1/PD-L1 complex formation inhibition by small molecule inhibitor. (A) PD-1/PD-L1 interaction (PD-1 shown as the pink cartoon, PD-L1 shown as the blue cartoon, PDB: 4ZQK¹⁶). (B) BMS202 (yellow) induced dimerization of PD-L1 (orange, PD-L1; green, PD-L1; PDB: 5J89¹⁷). (C) Docking analysis of newly designed leading compound P1 (3D model, cyan, model A; grey, model B). (D) Co-crystal structure of BMS202 and PD-L1 dimer (cyan, model A; grey, model B; PDB: 5J89). (E) Docking analysis of newly designed leading compound P1 (3D model, cyan, model A; grey, model B). (F) Binding conformation of the leading compound P1 in PD-L1/PD-L1 dimer. The π‒π stacking interactions were shown as a red dash line, and hydrogen-bonding interactions were shown as a green dash line.