How well can molecular modelling predict the crystal structure: the case of the ligand-binding domain of glutamate receptors

The concept that the ligand-binding domain of vertebrate glutamate receptor channels and bacterial periplasmic substrate-binding proteins (PBPs) share similar three-dimensional (3D) structures has gained increasing support in recent years. On the basis of a dual approach that included computer-assis ted molecular modelling and functional studies of site-specific mutants, th eoretical 3D models of this domain have been proposed. This article reviews to what extent these models could predict the crystal structure of the lig and-binding domain of an ionotropic glutamate receptor subunit recently det ermined at high resolution by X-ray diffraction studies.