Human aryl-hydrocarbon receptor and its interaction with dioxin and physiological ligands investigated by molecular modelling and docking simulations

► Molecular structure of the ligand binding domain of hAhR has been modelled. ► We used the model for docking studies with 10 xenobiotics and endogenous ligands. ► The possibility of different binding sites has been evidenced by this study. ► Preferences of ligands for the different sites have been investigated.