title: Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins.
abstract: Hydration water is the natural matrix of biological macromolecules and is essential for their activity in cells. The coupling between water and protein dynamics has been intensively studied, yet it remains controversial. Here we combine protein perdeuteration, neutron scattering and molecular dynamics simulations to explore the nature of hydration water motions at temperatures between 200 and 300 K, across the so-called protein dynamical transition, in the intrinsically disordered human protein tau and the globular maltose binding protein. Quasi-elastic broadening is fitted with a model of translating, rotating and immobile water molecules. In both experiment and simulation, the translational component markedly increases at the protein dynamical transition (around 240 K), regardless of whether the protein is intrinsically disordered or folded. Thus, we generalize the notion that the translational diffusion of water molecules on a protein surface promotes the large-amplitude motions of proteins that are required for their biological activity.
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France.
authors.forename: Giorgio
authors.initials: G
authors.lastname: Schirò
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France [4] Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
authors.forename: Yann
authors.initials: Y
authors.lastname: Fichou
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France [4] Institut Laue-Langevin, 71 avenue des Martyrs, 38000 Grenoble, France.
authors.forename: Francois-Xavier
authors.initials: FX
authors.lastname: Gallat
authors.affiliation: Australian Nuclear Science and Technology Organisation Bragg Institute, Menai, New Illawarra Road, Lucas Heights, NSW 2234, Australia.
authors.forename: Kathleen
authors.initials: K
authors.lastname: Wood
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France.
authors.forename: Frank
authors.initials: F
authors.lastname: Gabel
authors.affiliation: 1] Institut Laue-Langevin, 71 avenue des Martyrs, 38000 Grenoble, France [2] ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 38044 Grenoble, France.
authors.forename: Martine
authors.initials: M
authors.lastname: Moulin
authors.affiliation: 1] Institut Laue-Langevin, 71 avenue des Martyrs, 38000 Grenoble, France [2] ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 38044 Grenoble, France.
authors.forename: Michael
authors.initials: M
authors.lastname: Härtlein
authors.affiliation: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Heyden
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France.
authors.forename: Jacques-Philippe
authors.initials: JP
authors.lastname: Colletier
authors.affiliation: Dipartimento di Fisica e Geologia, Università di Perugia, Via Pascoli, 06123 Perugia, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Orecchini
authors.affiliation: Dipartimento di Fisica e Geologia, Università di Perugia, Via Pascoli, 06123 Perugia, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Paciaroni
authors.affiliation: Forschungszentrum Jülich, JCNS at MLZ, Lichtenbergstrasse 1, 85747 Garching, Germany.
authors.forename: Joachim
authors.initials: J
authors.lastname: Wuttke
authors.affiliation: Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
authors.forename: Douglas J
authors.initials: DJ
authors.lastname: Tobias
authors.affiliation: 1] IBS, Univ. Grenoble Alpes, IBS, F-38044 Grenoble, France [2] CNRS, IBS, 71 avenue des Martyrs, F-38044 Grenoble, France [3] CEA, IBS, F-38044 Grenoble, France.
authors.forename: Martin
authors.initials: M
authors.lastname: Weik
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D004058:Diffusion; D006801:Humans; D064267:Intrinsically Disordered Proteins / Q000737:chemistry*; D058619:Maltose-Binding Proteins / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009038:Motion; D033363:Neutron Diffraction; D009502:Neutrons; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D012542:Scattering, Radiation; D013696:Temperature; D014867:Water / Q000737:chemistry*; D016875:tau Proteins / Q000737:chemistry
chemical_list: D064267:Intrinsically Disordered Proteins; C054369:MAPT protein, human; D058619:Maltose-Binding Proteins; D011506:Proteins; D016875:tau Proteins; D014867:Water