An Accurate Pharmacophore Mapping Method by NMR Spectroscopy

Irradiation makes the difference: The relaxation‐rate differences of individual ligand protons (HA, HB) between the experiment with (see picture, red) and that without (blue) saturation of the protons of the protein target reflect the proximity to the protein surface. Thus, the binding portions of l...

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Bibliographic Details
Published inAngewandte Chemie International Edition Vol. 51; no. 6; pp. 1362 - 1365
Main Authors Mizukoshi, Yumiko, Abe, Aya, Takizawa, Takeshi, Hanzawa, Hiroyuki, Fukunishi, Yoshifumi, Shimada, Ichio, Takahashi, Hideo
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 06.02.2012
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
EditionInternational ed. in English
Subjects
Binding
Drug Design
Drug Discovery
Epitope Mapping - methods
Humans
Hydroxyapatite
Irradiation
Ligands
Mapping
medicinal chemistry
Models, Molecular
NMR spectroscopy
Nuclear Magnetic Resonance, Biomolecular - methods
Pharmaceutical Preparations - chemistry
Protein Binding
protein-ligand interactions
Proteins
Proteins - chemistry
Proximity
Saturation
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Summary:Irradiation makes the difference: The relaxation‐rate differences of individual ligand protons (HA, HB) between the experiment with (see picture, red) and that without (blue) saturation of the protons of the protein target reflect the proximity to the protein surface. Thus, the binding portions of ligand molecules could be identified using this “difference of inversion recovery rate with and without target irradiation” (DIRECTION) method.
Bibliography:ark:/67375/WNG-4F3S9NXK-2
ArticleID:ANIE201104905
istex:7FAE2DD15F6F8AE467A82FF604C1E8E7D78EBF7E
This work was supported by grants from New Energy and Industrial Technology Development Organization.
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ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201104905