In silico screening for agonists and blockers of the β(2) adrenergic receptor: implications of inactive and activated state structures.

ABSTRACT: Ten crystal structures of the β(2) adrenergic receptor have been published, reflecting different signaling states. Here, through controlled-docking experiments, we examined the implications of using inactive or activated structures on the in silico screening for agonists and blockers of the receptor. Specifically, we targeted the crystal structures solved in complex with carazolol (2RH1), the neutral antagonist alprenalol, the irreversible agonist FAUC50 (3PDS), and the full agonist BI-167017 (3P0G). Our results indicate that activated structures favor agonists over blockers, whereas inactive structures favor blockers over agonists. This tendency is more marked for activated than for inactive structures. Additionally, agonists tend to receive more favorable docking scores when docked at ac

SUBMITTER: Costanzi S 

PROVIDER: S-EPMC3265623 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature