7ZZO
HDAC2 in complex with an inhibitor
7ZZO の概要
エントリーDOI | 10.2210/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 | |
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: 36262388DOI: 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) |
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