Figure 2.

Molecular metrics integral to SMO activation. (A) Rearrangement of the WGM motif, a conserved molecular switch across class F GPCRs, undergoes rearrangement on SMO activation. (B) Relative free energies from MSM-weighted simulation data plotted on the TM3-TM6 distance vs. TM3-TM5 distance measured at residues ${\mathrm{W}339}^{3.50f}$, ${\mathrm{M}449}^{6.30f}$, and ${\mathrm{G}422}^{5.65f}$. (C) Breaking of the D-R-E network on the extracellular end of the TMD. (D) Similar to (B), but for TM3-TM6 distance vs. the D-E distance. (E) The π-cation lock breaks by the sidechain rotation of ${\mathrm{W}535}^{7.55f}$. (F) Same as (B) but for TM3-TM6 distance vs. ${\chi }_2$ dihedral measured at ${\mathrm{W}535}^{7.55f}$. To see this figure in color, go online.