Extended Data Fig. 4: Interactions between Gα and MOR TM5–TM6 in the G-ACT-3 state.
From: Non-equilibrium snapshots of ligand efficacy at the μ-opioid receptor
a, MP G-ACT-3 state model-map comparison highlighting the interface between TM5–ICL3–TM6 of MOR (aqua) and the C terminus-RHD of Gα (yellow). b, Overlay of MP G-ACT-3 with the structure of MOR–Mb6 complex (Mb6 in magenta, PDB: 7UL4). c, Residue frequency plot for the base of TM5 and TM6 across all human family A GPCRs. d, Analysis of the mean side-chain formal charge across all family A GPCRs at the base of TM5 and TM6. e, Analysis of the mean side-chain formal charge across all family A GPCRs subdivided by primary G-protein coupler. f, Time course of percentage of TM5–TM6 Gi interactions and ICL3 proximity interactions in the G-ACT-3 simulations with MP (top, purple traces) and LFT (bottom, green traces) over 2 microsecond MD simulations. Lines plotted are rolling averages of nine frames of MD simulation from five independent replicates.
