Home | Highlights 2015

Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations


Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

L. Coronel, JM, Granadino-Roldán, M. Pinto, MS. Tomas, MD. Pujol, J. Rubio-Martinez.

Current Computer-Aided Drug Design. 11 (2015) 124.

Interaction of B-Raf with some inhibitors

In this work, the energetics and structural keys of the binding of five different inhibitors to the oncogenic protein V600EB-Raf in its DFG-out conformation have been studied using MD and free energy calculations. The results obtained show that the binding free energy of these complexes is due to the individual contribution of many residues distributed throughout the binding site of the protein.