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Two partial β2AR agonists with new activating chemotypes in their docked poses. (A) The docked pose of isoproterenol, with a salt-bridge between the amine group and key residue Asp1133.32 and hydrogen bonds to Ser2035.42, Ser2045.43, and Ser2075.46 in TM5. The co-crystal ligand BI-167107 is shown in black sticks. Previously unreported (B) imidazole, compound 10, and (C) amino-purine, compound 14, polar head groups make activating hydrogen bonds with TM5.
