Fig. 6

Results of 500 ns long rstr2 run. ICL3 preserves its initial open state as bond restraints narrows the ligand-binding site, in agreement with the allosteric coupling behavior between the intra- and extracellular parts of the receptor. a ICL3’s center of mass (x and y only) color-coded by time step. Lines represent the G protein’s a helix x and y coordinates extracted from the active state’s crystal structure (PDB id: 3SN6). b Side and (c) intracellular views of 20 snapshots colored from red (initial), to white (intermediate), to blue (final) during simulation