Extended Data Fig. 5: Computational analyses for TAS2R14.
From: Bitter taste receptor activation by cholesterol and an intracellular tastant
a,b, EMERALD docking based on our cryo-EM map and model. a, The top-scoring pose for the cholesterol can recapitulate the modeled binding pose off of the map. b, The cmpd28.1 binding pose can also be recapitulated with EMERALD and the top scoring pose. c,d, Docking of bile acids to our TAS2R14 structure. The following bile acids were docked using Glide (Maestro v13.3): Cholate, Chendeoxycholate, Deoxycholate, Glycocholate, Lithocholate, Taurocholate, Taurolithocholate, and Ursodeoxycholate to orthosteric pocket occupied by cholesterol. The top score was taken from each docking run and visualized in ChimeraX. e-g, PCA of Simulations Reveal Conformational Change. The first two principal components for each simulation of the receptor alone state with CLR and cmpd28.1 (e), just CLR (f), or just cmpd28.1 (g). Circled is the conformational change seen in TM5/TM6 when traversing PC1. TM6 swings much further out only in the presence of CLR and cmpd28.1, not in the other simulations.