期刊
ACS CHEMICAL BIOLOGY
卷 8, 期 5, 页码 1018-1026出版社
AMER CHEMICAL SOC
DOI: 10.1021/cb400103f
关键词
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资金
- National Institute of Health [GM59957, GM072970, HL16037, F32GM093580]
- National Institutes of Mental Health Psychoactive Drug Screening Program
A prospective, large library virtual screen against an activated beta 2-adrenergic receptor (beta 2AR) 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 (GPCR) structures, which predicted only inverse-agonists. In addition, two hits recapitulated the signaling profile of the co-crystal ligand with respect to the G protein and arrestin mediated signaling. This functional fidelity has important implications in drug design, as the ability to predict ligands with predefined signaling properties is highly desirable. However, the agonist-bound state provides an uncertain template for modeling the activated conformation of other GPCRs, as a dopamine D2 receptor (DRD2) activated model templated on the activated beta 2AR structure returned few hits of only marginal potency.
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