Conformation Guides Molecular Efficacy in Docking Screens of Activated β‑2 Adrenergic G Protein Coupled Receptor

A prospective, large library virtual screen against an activated β2-adrenergic receptor (β2AR) structure returned potent agonists to the exclusion of inverse-agonists, providing the first complement to the previous virtual screening campaigns against inverse-agonist-bound G protein coupled receptor...

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Veröffentlicht in:	ACS chemical biology 2013-05, Vol.8 (5), p.1018-1026
Hauptverfasser:	Weiss, Dahlia R, Ahn, SeungKirl, Sassano, Maria F, Kleist, Andrew, Zhu, Xiao, Strachan, Ryan, Roth, Bryan L, Lefkowitz, Robert J, Shoichet, Brian K
Format:	Artikel
Sprache:	eng
Schlagworte:	Adrenergic beta-2 Receptor Agonists - chemistry Adrenergic beta-2 Receptor Agonists - pharmacology Benzoxazines Binding Sites Crystallography, X-Ray Cyclic AMP - metabolism Drug Evaluation, Preclinical - methods Ethanolamines - chemistry Ethanolamines - pharmacology HEK293 Cells Humans Ligands Models, Molecular Molecular Docking Simulation Morpholines - chemistry Morpholines - pharmacology Protein Conformation Receptors, Adrenergic, beta-2 - chemistry Receptors, Adrenergic, beta-2 - metabolism Receptors, Dopamine D2 - chemistry Receptors, G-Protein-Coupled - agonists Receptors, G-Protein-Coupled - antagonists & inhibitors Receptors, G-Protein-Coupled - chemistry Small Molecule Libraries Structural Homology, Protein
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