3SFF

Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor

3SFF の概要

• エントリーDOI: 10.2210/pdb3sff/pdb
• 関連するPDBエントリー: 3SFH
• 分子名称: Histone deacetylase 8, (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one, POTASSIUM ION, ... (5 entities in total)
• 機能のキーワード: deacetylase, nvp-lci785, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Nucleus: Q9BY41
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 42441.00

構造登録者

Stams, T.,Vash, B. (登録日: 2011-06-13, 公開日: 2011-07-20, 最終更新日: 2024-02-28)

主引用文献

Whitehead, L.,Dobler, M.R.,Radetich, B.,Zhu, Y.,Atadja, P.W.,Claiborne, T.,Grob, J.E.,McRiner, A.,Pancost, M.R.,Patnaik, A.,Shao, W.,Shultz, M.,Tichkule, R.,Tommasi, R.A.,Vash, B.,Wang, P.,Stams, T.
Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors.
Bioorg.Med.Chem., 19:4626-4634, 2011

PubMed Abstract: Herein we report the discovery of a family of novel yet simple, amino-acid derived class I HDAC inhibitors that demonstrate isoform selectivity via access to the internal acetate release channel. Isoform selectivity criteria is discussed on the basis of X-ray crystallography and molecular modeling of these novel inhibitors bound to HDAC8, potentially revealing insights into the mechanism of enzymatic function through novel structural features revealed at the atomic level.

PubMed: 21723733
DOI: 10.1016/j.bmc.2011.06.030

実験手法

X-RAY DIFFRACTION (2 Å)