Extended Data Figure 8. OR51E2 molecular dynamics simulation trajectories.

a-c) Simulation trajectories for WT and Q181^45x53D OR51E2 are shown in a-c. Five independent runs at different velocities are shown for each condition (top to bottom). a) F250^6x47 χ1 angle over replicate simulations. b) Minimum distance between oxygen atoms of the hydroxyl groups in the side chains of S111 and Y251^6x48 over replicate simulations. c) Minimum distance between R262^6x59 sidechain atoms and G198^5x39 mainchain atoms (excluding the hydrogens) for replicate simulations. d) Root-mean-square deviation (RMSD) values for TM backbone atoms in the transmembrane helices (see methods) calculated with reference to the equilibrated structure of the no ligand and propionate bound OR51E2 simulations, as well as for simulations of Q181^45x53D OR51E2 from 5 independent MD simulation replicates (top to bottom). Thick traces represent smoothed values with an averaging window of 8 nanoseconds; thin traces represent unsmoothed values. e-f) Aggregate frequency distributions are shown for F250^6x47 χ1 angle (e), minimum distance between heavy atoms of the hydroxyl groups of S111^3x40 and Y251^6x48 (f), and minimum distance between R262^6x59 sidechain heavy atoms and G198^5x39 main chain heavy atoms (excluding hydrogens) (g) using all five simulation replicates for each condition.