Extended Data Fig. 8: Molecular dynamics simulations of sucralose binding pose in TAS1R2 and the docking poses of sucrose and neotame in sweet taste receptor.
From: Structural and functional characterization of human sweet taste receptor
a, Cryo-EM density maps for sucralose and surrounding residues in its binding pocket. b, RMSD of sucralose during 500 ns simulations of sucralose-TAS1R2-TAS1R3 (VFTDs). The colors denote for 3 independent runs. c, Structural comparisons with reported sucralose-bound TAS1R2-TAS1R3 VFTDs (PDB: 9NOV) and sucralose adopts a similar binding pose in TAS1R2-VFTD. d, Comparison of docking poses of sucrose and neotame with the experimental determined sucralose binding pose in TAS1R2-VFTD. e-f, The docking pose of neotame (e) and sucrose (f) in TAS1R2-VFTD. g-h, Dose-response curves of key residues mutations in LB1 and LB2 of TAS1R2-VFTD in response to stimulation with neotame (g) and sucrose (h) in calcium mobilization assay. Data are mean ± s.e.m. of three independent experiments performed in triplicate.
