Conformational Selection and Induced Fit Mechanisms in the Binding of an Anticancer Drug to the c-Src Kinase View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2016-04-18

AUTHORS

Maria Agnese Morando, Giorgio Saladino, Nicola D’Amelio, Encarna Pucheta-Martinez, Silvia Lovera, Moreno Lelli, Blanca López-Méndez, Marco Marenchino, Ramón Campos-Olivas, Francesco Luigi Gervasio

ABSTRACT

Understanding the conformational changes associated with the binding of small ligands to their biological targets is a fascinating and meaningful question in chemistry, biology and drug discovery. One of the most studied and important is the so-called "DFG-flip" of tyrosine kinases. The conserved three amino-acid DFG motif undergoes an "in to out" movement resulting in a particular inactive conformation to which "type II" kinase inhibitors, such as the anti-cancer drug Imatinib, bind. Despite many studies, the details of this prototypical conformational change are still debated. Here we combine various NMR experiments and surface plasmon resonance with enhanced sampling molecular dynamics simulations to shed light into the conformational dynamics associated with the binding of Imatinib to the proto-oncogene c-Src. We find that both conformational selection and induced fit play a role in the binding mechanism, reconciling opposing views held in the literature. Moreover, an external binding pose and local unfolding (cracking) of the aG helix are observed. More... »

PAGES

24439

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/srep24439

DOI

http://dx.doi.org/10.1038/srep24439

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1043608182

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/27087366


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