Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

A congeneric series of 21 phosphodiesterase 2 (PDE2) inhibitors are reported. Crystal structures show how the molecules can occupy a ‘top-pocket’ of the active site. Molecules with small substituents do not enter the pocket, a critical leucine (Leu770) is closed and water molecules are present. Larg...

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Detalles Bibliográficos
Autores principales: Pérez-Benito, Laura, Keränen, Henrik, van Vlijmen, Herman, Tresadern, Gary
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5861043/
https://www.ncbi.nlm.nih.gov/pubmed/29559702
http://dx.doi.org/10.1038/s41598-018-23039-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5861043/
https://www.ncbi.nlm.nih.gov/pubmed/29559702
http://dx.doi.org/10.1038/s41598-018-23039-5

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