Figure 2.

Proposed binding mode of a representative compound from the third design cycle (Figure 1 top right, R² = -NCS) covalently bound to C118^3.36. The ligand is shown in cyan sticks and the protein is shown in light yellow sticks and ribbons. Only polar hydrogens are shown in white with protein-ligand hydrogen bonding indicated in black dashed lines. For clarity purposes, parts of the protein are not shown. Residue numbers are shown as UniProt and as GPCR-specific Ballesteros–Weinstein numbers [30].