3-DIMENSIONAL MODELS FOR AGONIST AND ANTAGONIST COMPLEXES WITH BETA(2) ADRENERGIC-RECEPTOR

Computer-modeling techniques have been used to generate docked complex es for a series of beta adrenergic agonists and antagonists with a thr ee-dimensional model of the beta(2) adrenergic receptor. For all ligan ds tested, it proved possible to dock low-energy conformers in the rec eptor model, with sensible electrostatic, steric, and hydrogen-bonding interactions, many of which are supported by experimental studies of the beta(2) receptor. Our results illustrate the power of molecular mo deling techniques, when coupled with appropriate experimental methods and data, to investigate structure-function properties of integral mem brane receptor proteins that cannot yet be studied by direct structura l methods.