Detailed interactions of predicted binding modes of POPs with AR/LBD, obtained by averaging over the last 100 ps of each MD run. (A), (B) and (C) correspond to 4,4’-DDE binding to AR/LBD on PBS1, PBS2 and PBS4, respectively. (D), (E) and (F) correspond to CB-153 binding to AR/LBD on PBS1, PBS2 and PBS4, respectively. Contact residues (marked in the figure) are determined by the LIGPLOT program with a cutoff value 0.4 nm. Both contact residues and POPs are represented with the licorice model.