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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Detalhes bibliográficos
Publicado no:Angew Chem Int Ed Engl
Main Authors: 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
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2020
Assuntos:
Research Articles
Acesso em linha: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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