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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| 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 |