Structural mechanism of a drug-binding process involving a large conformational change of the protein target

Proteins often undergo large conformational changes when binding small molecules, but atomic-level descriptions of such events have been elusive. Here, we report unguided molecular dynamics simulations of Abl kinase binding to the cancer drug imatinib. In the simulations, imatinib first selectively...

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Detalles Bibliográficos
Autores principales: Ayaz, Pelin, Lyczek, Agatha, Paung, YiTing, Mingione, Victoria R., Iacob, Roxana E., de Waal, Parker W., Engen, John R., Seeliger, Markus A., Shan, Yibing, Shaw, David E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10076256/
https://www.ncbi.nlm.nih.gov/pubmed/37019905
http://dx.doi.org/10.1038/s41467-023-36956-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10076256/
https://www.ncbi.nlm.nih.gov/pubmed/37019905
http://dx.doi.org/10.1038/s41467-023-36956-5

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