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Default An NMR strategy for fragment-based ligand screening utilizing a paramagnetic lanthanide probe

An NMR strategy for fragment-based ligand screening utilizing a paramagnetic lanthanide probe


Abstract A nuclear magnetic resonance-based ligand screening strategy utilizing a paramagnetic lanthanide probe is presented. By fixing a paramagnetic lanthanide ion to a target protein, a pseudo-contact shift (PCS) and a paramagnetic relaxation enhancement (PRE) can be observed for both the target protein and its bound ligand. Based on PRE and PCS information, the bound ligand is then screened from the compound library and the structure of the ligandâ??protein complex is determined. PRE is an isotropic paramagnetic effect observed within 30 Ã? from the lanthanide ion, and is utilized for the ligand screening in the present study. PCS is an anisotropic paramagnetic effect providing long-range (~40 Ã?) distance and angular information on the observed nuclei relative to the paramagnetic lanthanide ion, and utilized for the structure determination of the ligandâ??protein complex. Since a two-point anchored lanthanide-binding peptide tag is utilized for fixing the lanthanide ion to the target protein, this screening method can be generally applied to non-metal-binding proteins. The usefulness of this strategy was demonstrated in the case of the growth factor receptor-bound protein 2 (Grb2) Src homology 2 (SH2) domain and its low- and high-affinity ligands.
  • Content Type Journal Article
  • Category Article
  • Pages 1-14
  • DOI 10.1007/s10858-011-9566-5
  • Authors
    • Tomohide Saio, Department of Structural Biology, Faculty of Advanced Life Science, Hokkaido University, N-21, W-11, Kita-ku, Sapporo, 001-0021 Japan
    • Kenji Ogura, Department of Structural Biology, Faculty of Advanced Life Science, Hokkaido University, N-21, W-11, Kita-ku, Sapporo, 001-0021 Japan
    • Kazumi Shimizu, Department of Structural Biology, Faculty of Advanced Life Science, Hokkaido University, N-21, W-11, Kita-ku, Sapporo, 001-0021 Japan
    • Masashi Yokochi, Department of Structural Biology, Faculty of Advanced Life Science, Hokkaido University, N-21, W-11, Kita-ku, Sapporo, 001-0021 Japan
    • Terrence R. Burke, National Cancer Institute at Frederick, Laboratory of Medicinal Chemistry, Center for Cancer Research, P. O. Box B, Frederick, MD 21702-1201, USA
    • Fuyuhiko Inagaki, Department of Structural Biology, Faculty of Advanced Life Science, Hokkaido University, N-21, W-11, Kita-ku, Sapporo, 001-0021 Japan

Source: Journal of Biomolecular NMR
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