Extended Data Fig. 7: The stability of cholesterol or aristolochic acid (AA) binding in different complex structures in molecular dynamic simulations.
From: Bitter taste TAS2R14 activation by intracellular tastants and cholesterol
Three independent molecular dynamic (MD) simulations runs (500 ns each) were performed for each condition. RMSD values are calculated for each run. (a) RMSD values of AA molecule in AA150µM-TAS2R14-Gg structure in three runs. (b) RMSD values of cholesterol (CLR) in AA150µM-TAS2R14-miniGs/gust structure which AA molecules in pocket 2 and 3 are removed. (c-d) RMSD values of AA in pocket 2 (c) and AA in pocket 3 (d) in AA150µM-TAS2R14-miniGs/gust structure which CLR molecule in pocket 1 is removed. (e-g) RMSD values of CLR in pocket 1 (e), AA in pocket 2 (f) and AA in pocket 3 (g) in AA150µM-TAS2R14-miniGs/gust structure. (h-i) RMSD values of CLR in pocket 1 (h) and AA in pocket 2 (j) in AA50µM-TAS2R14-Gi structure.