Identifying Ligand Binding Conformations of the β2-Adrenergic Receptor by Using Its Agonists as Computational Probes
Figure 6
The complexes of epinephrine with an ANM-restrained-MD conformation and the active crystal structure.
A. ANM-restrained-MD conformation-Epinephrine Complex. Epinephrine is located at the orthosteric binding site. The meta- and para- hydroxyl groups of the catechol ring are interacting with Ser203 and Ser204 at H5, respectively. Both β-hydroxyl and amine groups of epinephrine are forming hydrogen bonds with Asp113. The carbon atoms of epinephrine are colored green. B. BI-167107 bound active structure-Epinephrine Complex. The first pose of epinephrine in the BI-167107 bound active structure is located at the orthosteric binding pocket near the experimentally verified ligand binding residues active crystal structure. However, it is not forming any hydrogen bonds with any of these residues such as serines at H5 and Asn113 at H3.