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NMR identification of hydrophobic cavities with ow water occupancies in protein structures using small gas molecules

Nature Structural Biology volume 4, pages 396–404 (1997)Cite this article

Abstract

Magnetization transfer through dipole-dipole interactions (nuclear Overhauser effects, NOEs) between water protons and the protons lining two small hydrophobic cavities in hen egg-white lysozyme demonstrates the presence of water molecules with occupancies of ∼10–50%. Similarly, NOEs were observed between the cavity protons and the protons of hydrogen, methane, ethylene or cyclopropane applied at 1–200 bar pressure. These gases can thus be used as general NMR indicators of empty or partially hydrated hydrophobic cavities in proteins. All gases reside in the cavities for longer than 1 ns in marked contrast to common belief that gas diffusion in proteins is not much slower than in water. Binding to otherwise empty cavities may be a major aspect of the anesthetic effect of small organic gas molecules.

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Authors and Affiliations

  1. Karolinska Institute Department of Medical Biochemistry and Biophysics, S-171 77, Stockholm, Sweden

    Gottfried Otting & Edvards Liepinsh

  2. Condensed Matter Magnetic Resonance Group, Department of Chemistry, Lund University, S-22100, Lund, Sweden

    Bertil Halle

  3. Université Lausanne, Institut de Chimie Minerale et Analytique, BCH, CH-1015, Lausanne, Switzerland

    Urban Frey

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  4. Urban Frey
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Otting, G., Liepinsh, E., Halle, B. et al. NMR identification of hydrophobic cavities with ow water occupancies in protein structures using small gas molecules. Nat Struct Mol Biol 4, 396–404 (1997). https://doi.org/10.1038/nsb0597-396

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