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A network of molecular switches controls the activation of the two-component response regulator NtrC

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  • Dan K. Vanatta

    (Stanford University)

  • Diwakar Shukla

    (Stanford University
    SIMBIOS NIH Center for Biomedical Computation, Stanford University
    University of Illinois at Urbana-Champaign)

  • Morgan Lawrenz

    (Stanford University)

  • Vijay S. Pande

    (Stanford University
    SIMBIOS NIH Center for Biomedical Computation, Stanford University)

Abstract

Recent successes in simulating protein structure and folding dynamics have demonstrated the power of molecular dynamics to predict the long timescale behaviour of proteins. Here, we extend and improve these methods to predict molecular switches that characterize conformational change pathways between the active and inactive state of nitrogen regulatory protein C (NtrC). By employing unbiased Markov state model-based molecular dynamics simulations, we construct a dynamic picture of the activation pathways of this key bacterial signalling protein that is consistent with experimental observations and predicts new mutants that could be used for validation of the mechanism. Moreover, these results suggest a novel mechanistic paradigm for conformational switching.

Suggested Citation

  • Dan K. Vanatta & Diwakar Shukla & Morgan Lawrenz & Vijay S. Pande, 2015. "A network of molecular switches controls the activation of the two-component response regulator NtrC," Nature Communications, Nature, vol. 6(1), pages 1-7, November.
    • Handle: RePEc:nat:natcom:v:6:y:2015:i:1:d:10.1038_ncomms8283
    DOI: 10.1038/ncomms8283
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