Figure 1

Protein-ligand complexes studied. (a) Trypsin with benzamidine as a ligand (TRP, PDB ID: 3PTB). (b) Progesterone nuclear hormone receptor with progesterone as a ligand (PR, PDB ID: 1A28). (c) Corticotropin-releasing factor GPCR with CP-376395 as a ligand (B-GPCR, PDB ID: 4KY5). (d) M3 muscarinic acetylcholine GPCR with tiotropium as a ligand (A-GPCR, PDB ID: 4DAJ). The initial structures for the protein-ligand exploration, with the ligand ~20 Å away from the binding site, are shown. The square inset in each panel depicts a 2D scheme of each ligand.