Fig. 1

A Structure of the three reference agonists showing the hydrogen bonds observed in the crystallographic structures. The ADRB2 residues are identified by their sequence number and by Ballesteros-Weinstein notation. B IFPs with hydrogen bonds formed between the agonist and ABDR2 in the trajectory and crystallographic structures. HBA indicates interactions with the protein acting as the hydrogen bond acceptor, HBD indicates interactions with the protein acting as the hydrogen bond donor. Crystallographic structure IFPs are indicated by their PDBID. C Average distribution of the interaction pseudo-atoms types during the MD trajectories. HB hydrogen bonds, ION ionic interactions, HYD hydrophobic contacts, ARO pi-pi interactions. The lighter-coloured and legend-coloured parts of HYD bars corresponds to the default (Hyd) and stricter (Newhyd) definition of hydrophobic contacts, respectively