Structural Analysis of Inhibitor Binding to CAMKK1 Identifies Features Necessary for Design of Specific Inhibitors

Sci Rep. 2018 Oct 4;8(1):14800. doi: 10.1038/s41598-018-33043-4.

Abstract

The calcium/calmodulin-dependent protein kinases (CAMKKs) are upstream activators of CAMK1 and CAMK4 signalling and have important functions in neural development, maintenance and signalling, as well as in other aspects of biology such as Ca2+ signalling in the cardiovascular system. To support the development of specific inhibitors of CAMKKs we have determined the crystal structure of CAMKK1 with two ATP-competitive inhibitors. The structures reveal small but exploitable differences between CAMKK1 and CAMKK2, despite the high sequence identity, which could be used in the generation of specific inhibitors. Screening of a kinase inhibitor library revealed molecules that bind potently to CAMKK1. Isothermal titration calorimetry revealed that the most potent inhibitors had binding energies largely dependent on favourable enthalpy. Together, the data provide a foundation for future inhibitor development activities.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Calcium-Calmodulin-Dependent Protein Kinase Kinase / antagonists & inhibitors*
  • Calcium-Calmodulin-Dependent Protein Kinase Kinase / chemistry*
  • Calcium-Calmodulin-Dependent Protein Kinase Kinase / metabolism
  • Calorimetry
  • Catalytic Domain
  • Drug Design*
  • Drug Evaluation, Preclinical
  • Hesperidin / chemistry
  • Hesperidin / pharmacology
  • Humans
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / pharmacology*
  • Protein Structure, Secondary

Substances

  • Protein Kinase Inhibitors
  • Hesperidin
  • Calcium-Calmodulin-Dependent Protein Kinase Kinase