Three-Dimensional Models for Agonist and Antagonist Complexes with β2 Adrenergic Receptor
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 39 (22) , 4406-4420
- https://doi.org/10.1021/jm960241a
Abstract
Computer-modeling techniques have been used to generate docked complexes for a series of β adrenergic agonists and antagonists with a three-dimensional model of the β2 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 β2 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.Keywords
This publication has 28 references indexed in Scilit:
- Tertiary templates for proteins: Use of packing criteria in the enumeration of allowed sequences for different structural classesPublished by Elsevier ,2005
- MD display: An interactive graphics program for visualization of molecular dynamics trajectoriesJournal of Molecular Graphics, 1996
- Related Contribution of Specific Helix 2 and 7 Residues to Conformational Activation of the Serotonin 5-HT2A ReceptorPublished by Elsevier ,1995
- Two hypotheses ‐ one answerFEBS Letters, 1994
- Four helix bundle diversity in globular proteinsJournal of Molecular Biology, 1994
- Sequence homology between bacteriorhodopsin and G‐protein coupled receptors: exon shuffling or evolution by duplication?FEBS Letters, 1993
- Three-dimensional structure for the β2 adrenergic receptor protein based on computer modeling studiesJournal of Molecular Biology, 1992
- Adrenergic Receptors as Models for G Protein-Coupled ReceptorsAnnual Review of Neuroscience, 1992
- Model for the structure of bacteriorhodopsin based on high-resolution electron cryo-microscopyJournal of Molecular Biology, 1990
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990