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

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

Atomic-level descriptions of protein–small molecule binding processes that involve a large conformational change of the protein have been elusive. Here, the authors report unguided molecular dynamics simulations of such a process—Abl kinase binding the cancer drug imatinib.

Bibliographic Details
Main Authors: Pelin Ayaz, Agatha Lyczek, YiTing Paung, Victoria R. Mingione, Roxana E. Iacob, Parker W. de Waal, John R. Engen, Markus A. Seeliger, Yibing Shan, David E. Shaw
Format: Article
Language:English
Published: Nature Portfolio 2023-04-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-023-36956-5

Internet

https://doi.org/10.1038/s41467-023-36956-5

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