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Two-Dimensional NMR Lineshape Analysis

View ORCID ProfileChristopher Andrew Waudby, View ORCID ProfileAndres Ramos, View ORCID ProfileLisa D. Cabrita, View ORCID ProfileJohn Christodoulou
doi: https://doi.org/10.1101/039735
Christopher Andrew Waudby
1Institute of Structural and Molecular Biology, University College London and Birkbeck College, London WC1E 6BT, UK
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  • For correspondence: c.waudby@ucl.ac.uk j.christodoulou@ucl.ac.uk
Andres Ramos
1Institute of Structural and Molecular Biology, University College London and Birkbeck College, London WC1E 6BT, UK
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Lisa D. Cabrita
1Institute of Structural and Molecular Biology, University College London and Birkbeck College, London WC1E 6BT, UK
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John Christodoulou
1Institute of Structural and Molecular Biology, University College London and Birkbeck College, London WC1E 6BT, UK
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  • ORCID record for John Christodoulou
  • For correspondence: c.waudby@ucl.ac.uk j.christodoulou@ucl.ac.uk
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Abstract

NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions.

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The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC 4.0 International license.
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Posted February 15, 2016.
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Two-Dimensional NMR Lineshape Analysis
Christopher Andrew Waudby, Andres Ramos, Lisa D. Cabrita, John Christodoulou
bioRxiv 039735; doi: https://doi.org/10.1101/039735
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Two-Dimensional NMR Lineshape Analysis
Christopher Andrew Waudby, Andres Ramos, Lisa D. Cabrita, John Christodoulou
bioRxiv 039735; doi: https://doi.org/10.1101/039735

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