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. 2022 Apr 22;119(18):e2110085119. doi: 10.1073/pnas.2110085119

Fig. 6.

Fig. 6.

Ligand activation of precoupled GPCR-GP complex. Binding of a full agonist (A) NECA to the precoupled A2A adenosine receptor–Gs protein complex and (C) morphine to the precoupled μ-opioid receptor–Gi protein complex. MetaD free energy of (B) opening Gαs-bound GDP from its GDP binding site, distance between AH domain (center of mass of Cα for residues 69 to 204) and the Ras-like domain (center of mass of Cα for residues 49 to 65, 223 to 241, 294 to 303, and 369 to 374), and (D) opening Gαi-bound GDP from its GDP binding site (adapted from figure 6A from ref. 14), distance between AH domain (center of mass of Cα for residues 147 to 181) and Ras-like domain (center of mass of Cα for residues 42 to 59). The weighted averages and the SDs were calculated for ΔGif for the converged period. The errors associated with the free energy were calculated after reweighting (51) the free energies and using the block averaging method.