2026-03-05T07:37:38Z https://tokushima-u.repo.nii.ac.jp/oai

oai:tokushima-u.repo.nii.ac.jp:02005092 2025-04-28T06:38:57Z 1713853213384:1713853295607

Elucidation of inhibitor-binding pockets of D-amino acid oxidase using docking simulation and N-sulfanylethylanilide-based labeling technology Elucidation of inhibitor-binding pocket of D-amino acid oxidase using docking simulation and N-sulfanylethylanilide-based labeling technology コヒキ, タイキ コヒキ, タイキ Kohiki, Taiki 70596816 加藤, 有介 カトウ, ユウスケ Kato, Yusuke 加藤 カトウ Kato 有介 ユウスケ Yusuke ニシカワ, ユウスケ ニシカワ, ユウスケ Nishikawa, Yusuke 60116879 頼田, 和子 ヨリタ, カズコ Yorita, Kazuko 頼田 ヨリタ Yorita 和子 カズコ Kazuko 佐川, 幾子 サガワ, イクコ Sagawa, Ikuko 佐川 サガワ Sagawa 幾子 イクコ Ikuko 00813891 傳田, 将也 デンダ, マサヤ Denda, Masaya 傳田 デンダ Denda 将也 マサヤ Masaya 40541272 猪熊, 翼 イノクマ, ツバサ Inokuma, Tsubasa 猪熊 イノクマ Inokuma 翼 ツバサ Tsubasa 10423394 重永, 章 シゲナガ, アキラ Shigenaga, Akira 重永 シゲナガ Shigenaga 章 アキラ Akira 00175564 福井, 清 フクイ, キヨシ Fukui, Kiyoshi 福井 フクイ Fukui 清 キヨシ Kiyoshi 20201973 大髙, 章 オオタカ, アキラ Otaka, Akira 大髙 オオタカ Otaka 章 アキラ Akira open access © The Royal Society of Chemistry 2017 Because of relevance of D-serine (D-Ser) to schizophrenia, inhibitors of D-amino acid oxidase (DAO), which catalyzes degradation of D-Ser in the presence of flavin adeninde dinucleotide (FAD), are expected as anti-schizophrenia therapeutics. In this study, binding pockets of DAO to its inhibitor 4-bromo-3-nitrobenzoic acid were searched by combining in silico docking simulation and labeling experiments employing an N-sulfanylethylanilide-based labeling technology we have developed. The results clearly demonstrated that there are two binding pockets: one is shared with D-Ser and FAD, and the other is an unexpected cleft between subunits of a DAO dimer. These findings will provide insight to aid the development of new hDAO inhibitors. In addition, it was also proved that our labeling technology could be applicable to elucidate the binding pockets of proteins. The Royal Society of Chemistry 2017-05-05 eng journal article AM 324497 https://tokushima-u.repo.nii.ac.jp/records/2005092 https://doi.org/10.1039/C7OB00633K 10.1039/C7OB00633K 14770520 14770539 AA1168650X AA12084375 Organic & Biomolecular Chemistry 15 25 5289 5297 https://tokushima-u.repo.nii.ac.jp/record/2005092/files/orbiochem_15_25_5289.pdf application/pdf 810 KB 2018-07-30 https://tokushima-u.repo.nii.ac.jp/record/2005092/files/orbiochem_15_25_5289_si.pdf application/pdf 801 KB 2018-07-30