Direct Determination of Vibrational Density of States Change on Ligand Binding to a Protein

Erika Balog, Torsten Becker, Martin Oettl, Ruep Lechner, Roy Daniel, John Finney, and Jeremy C. Smith
Phys. Rev. Lett. 93, 028103 – Published 9 July 2004

Abstract

The change in the vibrational density of states of a protein (dihydrofolate reductase) on binding a ligand (methotrexate) is determined using inelastic neutron scattering. The vibrations of the complex soften significantly relative to the unbound protein. The resulting free-energy change, which is directly determined by the density of states change, is found to contribute significantly to the binding equilibrium.

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  • Received 18 September 2003

DOI:https://doi.org/10.1103/PhysRevLett.93.028103

©2004 American Physical Society

Authors & Affiliations

Erika Balog1,*, Torsten Becker1, Martin Oettl2, Ruep Lechner3, Roy Daniel2, John Finney4, and Jeremy C. Smith1,†

  • 1Computational Molecular Biophysics, IWR, Universität Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
  • 2Department of Biological Sciences, University of Waikato, Private Bag 3105 Hamilton, New Zealand
  • 3Hahn Meitner Institut Berlin, BENSC, Glienicker strasse 100, 14109 Berlin, Germany
  • 4Department of Physics and Astronomy, University College London, London WCIE 6BT, United Kingdom

  • *Present address: Institut de Hautes Etudes Scientifiques, 35 route de Chartres, 91440 Bures sur Yvette, France.
  • Corresponding author. Electronic address: biocomputing@iwr.uni-heidelberg.de

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Vol. 93, Iss. 2 — 9 July 2004

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