Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

Transmembranal G Protein-Coupled Receptors (GPCRs) transduce extracellular chemical signals to the cell, via conformational change from a resting (inactive) to an active (canonically bound to a G-protein) conformation. Receptor activation is normally modulated by extracellular ligand binding, but mu...

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Bibliographic Details
Main Authors: Åqvist, J. (Author), Gutiérrez-De-Terán, H. (Author), Heitman, L.H (Author), IJzerman, A.P (Author), Jespers, W. (Author), Sotelo, E. (Author), van Westen, G.J.P (Author)
Format: Article
Language:English
Published: Public Library of Science 2021
Subjects:
adenosine A2 receptor agonist
Adenosine A2 Receptor Agonists
adenosine A2 receptor antagonist
Adenosine A2 Receptor Antagonists
adenosine A2a receptor
ADORA2A protein, human
amino acid substitution
Amino Acid Substitution
Article
biology
chemistry
Computational Biology
drug effect
energy
genetics
human
Humans
ligand
ligand binding
Ligands
metabolism
Models, Molecular
molecular dynamics
Molecular Dynamics Simulation
molecular model
point mutation
Point Mutation
protein conformation
Protein Conformation
receptor binding
Receptor, Adenosine A2A
simulation
thermodynamics
Thermodynamics
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