Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?

ABSTRACT: Recent highly expected structural characterizations of agonist-bound and antagonist-bound beta-2 adrenoreceptor (β2AR) by X-ray crystallography have been widely regarded as critical advances to enable more effective structure-based discovery of GPCRs ligands. It appears that this very important development may have undermined many previous efforts to develop 3D theoretical models of GPCRs. To address this question directly, we have compared several historical β2AR models versus the inactive state and nanobody-stabilized active state of β2AR crystal structures in terms of their structural similarity and effectiveness of use in virtual screening for β2AR specific agonists and antagonists. Theoretical models, incluing both homology and de novo types, were collected from five different groups

SUBMITTER: Tang H 

PROVIDER: S-EPMC4133977 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature