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2. Probing the Existence of a Metastable Binding Site at the β

Author

Birgit I, Gaiser, Mia, Danielsen, Emil, Marcher-Rørsted, Kira, Røpke Jørgensen, Tomasz M, Wróbel, Mikael, Frykman, Henrik, Johansson, Hans, Bräuner-Osborne, David E, Gloriam, Jesper Mosolff, Mathiesen, and Daniel, Sejer Pedersen

Subjects
Structure-Activity Relationship, Binding Sites, Allosteric Regulation, Dose-Response Relationship, Drug, Molecular Structure, Humans, Receptors, Adrenergic, beta-2, Molecular Dynamics Simulation, Alprenolol, Crystallography, X-Ray, Ligands, Hydrophobic and Hydrophilic Interactions
Abstract

Herein, we report the development of bitopic ligands aimed at targeting the orthosteric binding site (OBS) and a metastable binding site (MBS) within the same receptor unit. Previous molecular dynamics studies on ligand binding to the β

Published
2019

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