Fig. 7: Free energy estimation of AT1 receptor under various conditions.
From: Membrane mediated mechanical stimuli produces distinct active-like states in the AT1 receptor
a apo in SOPC, b AngII-bound in SOPC, c S1I8-bound in SOPC, d apo in SOPC with 10 mN/m tension, e apo in SOPC:SOPE, and f apo in POPC. Free energy estimated with LDT multiple-walker well-tempered metadynamics and plotted as two-dimensional surfaces through histogram re-weighting using the TM1-TM6, TM6-H8, TM1-ICL2, and TM5-ICL2 distances (see “Methods”). Energy scale shown on top left with lowest values shown in dark blue and highest values shown in yellow (≥7 kcal/mol). Isocontour lines shown in cyan color drawn in 1 kcal/mol intervals. Gray markers show distance values from the inactive state crystal structure with receptor bound to a selective antagonist (PDBID: 4YAY) and orange markers show distance values from the active state crystal structure with bound AngII (PDBID: 6OS0).
