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An Accurate Pharmacophore Mapping Method by NMR Spectroscopy

Authors

  • Dr. Yumiko Mizukoshi,

    1. Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
    2. Japan Biological Informatics Consortium (Japan)
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  • Aya Abe,

    1. Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
    2. Japan Biological Informatics Consortium (Japan)
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  • Takeshi Takizawa,

    1. Lead Discovery and Optimization Research Laboratories II, Daiichisankyo Co.Ltd. (Japan)
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  • Dr. Hiroyuki Hanzawa,

    1. Lead Discovery and Optimization Research Laboratories II, Daiichisankyo Co.Ltd. (Japan)
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  • Dr. Yoshifumi Fukunishi,

    1. Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
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  • Prof. Dr. Ichio Shimada,

    Corresponding author
    1. Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
    2. Graduate School of Pharmaceutical Sciences, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-0033 (Japan)
    • Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
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  • Prof. Dr. Hideo Takahashi

    Corresponding author
    1. Department of Supramolecular Biology, Graduate School of Nanobioscience, Yokohama City University, Suehirocho 1-7-29, Tsurumi-ku, Yokohama 230-0045 (Japan)
    2. Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)
    • Department of Supramolecular Biology, Graduate School of Nanobioscience, Yokohama City University, Suehirocho 1-7-29, Tsurumi-ku, Yokohama 230-0045 (Japan)
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  • This work was supported by grants from New Energy and Industrial Technology Development Organization.

Abstract

original image

Einstrahlung macht den Unterschied: Die Differenzen in der Relaxationsrate einzelner Ligandenprotonen (HA, HB) zwischen dem Experiment mit (siehe Bild, rot) und ohne (blau) Bestrahlung der Protonen des Proteins spiegeln den Abstand zur Proteinoberfläche wider. So können die bindenden Bereiche von Ligandenmolekülen mit der DIRECTION („difference of inversion recovery rate with and without target irradiation“) genannten Methode identifiziert werden.

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