Computational Analysis of Energy Landscapes Reveals Dynamic Features that Contribute to Binding of Inhibitors to CFTR-Associated Ligand.

Graham T Holt
Graham T Holt
Nicholas P Gill
Nicholas P Gill
Anna U Lowegard
Anna U Lowegard
Jeffrey W Martin
Jeffrey W Martin

JOURNAL OF PHYSICAL CHEMISTRY B, pp. 10441-10455, 2019.

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Abstract:

The CFTR-associated ligand PDZ domain (CALP) binds to the cystic fibrosis transmembrane conductance regulator (CFTR) and mediates lysosomal degradation of mature CFTR. Inhibition of this interaction has been explored as a therapeutic avenue for cystic fibrosis. Previously, we reported the ensemble-based computational design of a novel pep...More

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