Extended Data Fig. 8: MD Simulations confirm cholesterol and cmpd28.1 pockets.
From: Bitter taste receptor activation by cholesterol and an intracellular tastant
a, Overall simulation results for cmpd28.1 and cholesterol (CLR). Representative average RMSD with the top and bottom part of the box plot showing the 75th percentile and 25th percentile, respectively. The simulations were independently repeated three times. b-f, Average RMSD plot by frame shown in solid blue (cmpd28.1) and teal (CLR). The grey shaded area is the calculated standard deviation across each frame across each simulation. Cartoon representations are shown on the right-hand side of each panel of selected frames from the MD simulation. Each one has either circled cmpd28.1 (blue) or CLR in (teal). Particularly focus on panels (d,e) which show cmpd28.1 occupying other sites than the intracellular pocket of the receptor. TAS2R14 are labeled as red stars.