Figure 4.

A. Binding mode of 8a with the kinase domain of BMPR2 determined by in silico docking. Macrocycle 8a was docked into the active conformation of BMPR2 (PDB: 6UNP). Hinge region is highlighted in light blue, P-loop red, DFG motif green, and αC-helix yellow, and the compound 8a is illustrated in orange. Docking poses were viewed by PyMOL, and protein–ligand interactions were analyzed using the PLIP.³⁴ B. Interactions between the inhibitor and the amino acid residues of the protein kinase. Blue indicates a polar interaction and orange a hydrophobic interaction between the inhibitor 8a and BMPR2.