Extended Data Fig. 6: Water occupancy in orthosteric binding site.

Left, water occupancy in molecular dynamics simulations of DAMGO-bound µOR overlaid with a representative conformation from molecular dynamics simulations. Occupancy relative to bulk solvent is the ratio of the rate at which water is observed in a given volume to the rate at which water is expected to be observed in an equivalent volume in the bulk solvent. For example, blue regions (occupancy ratio = 2) are occupied by water twice as often as an equivalent region in the bulk solvent. Right, crystallographic waters in the BU72-bound µOR binding pocket (PDB code 5C1M). Waters are shown as black spheres, BU72 is shown as yellow sticks, and hydrogen bonds are shown as dashed lines.