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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Bibliografiske detaljer
Udgivet i: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
Format: Artigo
Sprog:Inglês
Udgivet: John Wiley and Sons Inc. 2020
Fag:
Research Articles
Online adgang: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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