6G3O

Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide

6G3O の概要

• エントリーDOI: 10.2210/pdb6g3o/pdb
• 分子名称: Histone deacetylase 2, ZINC ION, CALCIUM ION, ... (9 entities in total)
• 機能のキーワード: hdac inhibitors, squaramide, histone, hydrolase-hydrolase inhibitor complex, hydrolase
• 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: 129529.01

構造登録者

Isabet, T.,Aurelly, M.,Chantalat, L.,Thoreau, E. (登録日: 2018-03-26, 公開日: 2018-06-27, 最終更新日: 2024-05-08)

主引用文献

Fournier, J.F.,Bhurruth-Alcor, Y.,Musicki, B.,Aubert, J.,Aurelly, M.,Bouix-Peter, C.,Bouquet, K.,Chantalat, L.,Delorme, M.,Drean, B.,Duvert, G.,Fleury-Bregeot, N.,Gauthier, B.,Grisendi, K.,Harris, C.S.,Hennequin, L.F.,Isabet, T.,Joly, F.,Lafitte, G.,Millois, C.,Morgentin, R.,Pascau, J.,Piwnica, D.,Rival, Y.,Soulet, C.,Thoreau, E.,Tomas, L.
Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
Bioorg. Med. Chem. Lett., 28:2985-2992, 2018

PubMed Abstract: A series of squaramide-based hydroxamic acids were designed, synthesized and evaluated against human HDAC enzyme. Squaramides were found to be potent in the Hut78 cell line, but initially suffered from low solubility. Leads with improved solubility and metabolic profiles were shown to be class I, IIB and IV selective.

PubMed: 30122227
DOI: 10.1016/j.bmcl.2018.06.029

実験手法

X-RAY DIFFRACTION (2.27 Å)