Extended Data Fig. 2: Distance analyses for PtdIns(4,5)P2 molecules in every positively charged residue during MD simulations.
From: Membrane-domain compartmentalization of active GPCRs by β-arrestins through PtdIns(4,5)P2 binding
(a) Initial coordinates for three independent simulations with randomly placed PtdIns(4,5)P2. The V2RΔC–βarr2 complex was embedded in POPC membrane containing PtdIns(4,5)P2 in a 16 × 16 × 16 nm3 box and this system was solvated and neutralized to a concentration of 150 mM NaCl. (b) (top) Distance trajectories of βarr2 between the basic residues in the C domain and the PtdIns(4,5)P2 from 3 independent MD simulations. Runs 1, 2 and 3 are colored in blue, red and green, respectively. (bottom) Frames with distances of ≤3.5 Å are shown in black, while frames with distances >3.5 Å are shown in gray. For residues in the NC site, frames with distances of ≤3.5 Å are highlighted in red. For residues in the C site, frames with distances of ≤3.5 Å are highlighted in blue.
