Figure 1. Design and synthesis of SMO ligand TC114 for crystallographic studies.

(a) Close-up view of the LY2940680 binding pocket in ΔCRD–SMO structure (PBD ID: 4JKV). (b) Design and evolution of LY2940680 analogues for crystallization study by variation of the substituents on aromatic ring. (c) The representative T_m values for LY2940680 and its analogues according to the CPM thermal shift assay. (d) Close-up view of TC114 binding pocket. TC114 (orange carbons) and SMO residues (cyan carbons) involved in ligand binding are shown in stick representation. The receptor is shown in light blue cartoon representation. Other elements are coloured as follows: oxygen, red; nitrogen, dark blue; sulfur, yellow. Hydrogen bonds are displayed as magenta dashed lines.