Fig. 4: Metadynamics simulations of inactive-state GPR88.
From: Activation and allosteric regulation of the orphan GPR88-Gi1 signaling complex
a Comparison of overall structures of GPR88 in the inactive state (calculated, red) and the active state (cryo-EM, green). b, c Conformational changes of the Q5.50-L3.40-F6.44 triad (b) and the water-mediated hydrogen-bonding network (c) associated with receptor deactivation (yellow arrows), water molecules of the active cryo-EM shown as red spheres. d Polar networks of the inactive conformation (calculated). e Comparison of the surfaces of the allosteric pocket of inactive and active states. The PDB file of the calculated inactive GPR88 model is provided as Supplementary Data 1. Source data are provided as a Source data file.
