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Molecular determinants for the activation/inhibition of bak protein by BH3 peptides.

G. Vila-Julià, J. M. Granadino-Roldán, J. J. Perez , J. Rubio-Martinez.
J. Chem. Inf. Model., 60 (2020) 1631-1643.

Molecular determinants for the activation/inhibition of Bak protein on its active/inactive conformation by BH3 peptides.

This work reports the results of a computational study aimed to understand the behaviour of the pro-apoptotic protein Bak, which belongs to the Bcl-2 family of proteins. Members of this family share high similarity in structural terms as well as in their binding sites. However, they can act either avoiding or promoting apoptosis. Inactivation of Bak produces an increase of proliferation in many tumours. Thus, determining the binding mechanism of activators to Bak and what regions of the protein are modified during the activation process is key to develop new molecules that are able to mimic these Bak activators, using them as promising strategies in the treatment of tumours that have Bak inactivated.