Water molecules in the binding cavity of intestinal fatty acid binding protein

Dynamic characterization by water 17O and 2H magnetic relaxation dispersion

Silke Wiesner, Elizabeth Kurian, Franklyn G. Prendergast, Bertil Halle

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

The hydration of intestinal fatty acid binding protein (IFABP) in apo-form and complexed with palmitate, oleate, and 1-anilino-8-naphthalene sulfonate (ANS) has been studied by water 17O and 2H magnetic relaxation dispersion (MRD) measurements. These ligands bind in a large internal cavity, displacing most of the crystallographically identified cavity water molecules. Unlike most other proteins, IFABP gives rise to MRD profiles with two dispersion steps. The low-frequency dispersion yields a correlation time of 7 ns at 300 K, matching the known tumbling time of IFABP. The dispersion amplitude requires only three (apo) or four (holo) long-lived and ordered water molecules (residence time 0.01-4 μS at 300 K). Comparison of MRD profiles from the different complexes indicates that the displaced cavity water molecules are short-lived. The few long-lived (> 10 ns) water molecules required by the MRD data are tentatively assigned to crystallographic hydration sites on the basis of accessibility, positional order, and H-bonding. The amplitude of the high-frequency dispersion corresponds to 10-20 moderately ordered water molecules, with a correlation time of ca. 1 ns that may reflect a transient opening of the cavity required for exchange with external water.

Original languageEnglish (US)
Pages (from-to)233-246
Number of pages14
JournalJournal of Molecular Biology
Volume286
Issue number1
DOIs
StatePublished - Feb 12 1999

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Fatty Acid-Binding Proteins
Water
Palmitates
Oleic Acid
Ligands

Keywords

  • Cavity
  • Intestinal fatty acid binding protein
  • Magnetic relaxation dispersion
  • Protein hydration
  • Water residence time

ASJC Scopus subject areas

  • Virology

Cite this

Water molecules in the binding cavity of intestinal fatty acid binding protein : Dynamic characterization by water 17O and 2H magnetic relaxation dispersion. / Wiesner, Silke; Kurian, Elizabeth; Prendergast, Franklyn G.; Halle, Bertil.

In: Journal of Molecular Biology, Vol. 286, No. 1, 12.02.1999, p. 233-246.

Research output: Contribution to journalArticle

Wiesner, Silke ; Kurian, Elizabeth ; Prendergast, Franklyn G. ; Halle, Bertil. / Water molecules in the binding cavity of intestinal fatty acid binding protein : Dynamic characterization by water 17O and 2H magnetic relaxation dispersion. In: Journal of Molecular Biology. 1999 ; Vol. 286, No. 1. pp. 233-246.
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