X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X‐ray crystallography to reveal the binding mode of an antagonist series to the A(2A) adenosine receptor (AR). Eight A(2A)AR binding site mutations from biophy...

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Publicado en:Angew Chem Int Ed Engl
Autores principales: Jespers, Willem, Verdon, Grégory, Azuaje, Jhonny, Majellaro, Maria, Keränen, Henrik, García‐Mera, Xerardo, Congreve, Miles, Deflorian, Francesca, de Graaf, Chris, Zhukov, Andrei, Doré, Andrew S., Mason, Jonathan S., Åqvist, Johan, Cooke, Robert M., Sotelo, Eddy, Gutiérrez‐de‐Terán, Hugo
Formato: Artigo
Lenguaje:Inglês
Publicado: John Wiley and Sons Inc. 2020
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Research Articles
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC7540567/
https://ncbi.nlm.nih.gov/pubmed/32542862
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.202003788
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