Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors

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Virtual screening is a widely used tool for drug discovery, but its predictive power can vary dramatically depending on how much structural data is available. In the best case, crystal structures of a ligand-bound protein can help find more potent ligands. However, virtual screens tend to be less pr...

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Detalles Bibliográficos
Autores principales: Meller, Artur, de Oliveira, Saulo, Davtyan, Aram, Abramyan, Tigran, Bowman, Gregory R., van den Bedem, Henry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10055338/
https://www.ncbi.nlm.nih.gov/pubmed/36993233
http://dx.doi.org/10.1101/2023.03.22.533829
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