Abstract
Computer-modeling techniques have been used to generate docked complexes for a series of beta adrenergic agonists and antagonists with a three-dimensional model of the beta 2 adrenergic receptor. For all ligands tested, it proved possible to dock low-energy conformers in the receptor 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 modeling techniques, when coupled with appropriate experimental methods and data, to investigate structure-function properties of integral membrane receptor proteins that cannot yet be studied by direct structural methods.
Publication types
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Research Support, Non-U.S. Gov't
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Research Support, U.S. Gov't, Non-P.H.S.
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Research Support, U.S. Gov't, P.H.S.
MeSH terms
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Adrenergic beta-Agonists / chemistry
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Adrenergic beta-Agonists / metabolism*
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Adrenergic beta-Antagonists / chemistry
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Adrenergic beta-Antagonists / metabolism*
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Amino Acid Sequence
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Animals
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Computer Simulation
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Cricetinae
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Epinephrine / chemistry
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Epinephrine / metabolism
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Humans
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Mice
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Models, Molecular
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Molecular Sequence Data
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Propanolamines / chemistry
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Propanolamines / metabolism
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Propranolol / chemistry
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Propranolol / metabolism
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Protein Conformation
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Rats
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Receptors, Adrenergic, beta-2 / chemistry
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Receptors, Adrenergic, beta-2 / metabolism*
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Sequence Alignment
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Spiro Compounds / chemistry
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Spiro Compounds / metabolism
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Swine
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Turkeys
Substances
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Adrenergic beta-Agonists
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Adrenergic beta-Antagonists
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Propanolamines
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Receptors, Adrenergic, beta-2
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Spiro Compounds
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carazolol
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spirendolol
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Propranolol
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Epinephrine