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7ZZO

HDAC2 in complex with an inhibitor

7ZZO の概要
エントリーDOI10.2210/pdb7zzo/pdb
分子名称Histone deacetylase 2, ZINC ION, CALCIUM ION, ... (9 entities in total)
機能のキーワードhistone deacetylase, chromatin binding, protein complex, transcription regulation, transcription
由来する生物種Homo sapiens (human)
タンパク質・核酸の鎖数3
化学式量合計171313.81
構造登録者
Cleasby, A.,Tisi, D. (登録日: 2022-05-25, 公開日: 2022-09-21, 最終更新日: 2024-06-19)
主引用文献Tamanini, E.,Miyamura, S.,Buck, I.M.,Cons, B.D.,Dawson, L.,East, C.,Futamura, T.,Goto, S.,Griffiths-Jones, C.,Hashimoto, T.,Heightman, T.D.,Ishikawa, S.,Ito, H.,Kaneko, Y.,Kawato, T.,Kondo, K.,Kurihara, N.,McCarthy, J.M.,Mori, Y.,Nagase, T.,Nakaishi, Y.,Reeks, J.,Sato, A.,Schopf, P.,Tai, K.,Tamai, T.,Tisi, D.,Woolford, A.J.
Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13:1591-1597, 2022
Cited by
PubMed Abstract: Fragment-based ligand discovery was successfully applied to histone deacetylase HDAC2. In addition to the anticipated hydroxamic acid- and benzamide-based fragment screening hits, a low affinity (∼1 mM) α-amino-amide zinc binding fragment was identified, as well as fragments binding to other regions of the catalytic site. This alternative zinc-binding fragment was further optimized, guided by the structural information from protein-ligand complex X-ray structures, into a sub-μM, brain penetrant, HDAC2 inhibitor () capable of modulating histone acetylation levels .
PubMed: 36262388
DOI: 10.1021/acsmedchemlett.2c00272
主引用文献が同じPDBエントリー
実験手法
X-RAY DIFFRACTION (2 Å)
構造検証レポート
Validation report summary of 7zzo
検証レポート(詳細版)ダウンロードをダウンロード

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件を2024-11-20に公開中

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