6G3O

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

Summary for 6G3O

Entry DOI	10.2210/pdb6g3o/pdb
Descriptor	Histone deacetylase 2, ZINC ION, CALCIUM ION, ... (9 entities in total)
Functional Keywords	hdac inhibitors, squaramide, histone, hydrolase-hydrolase inhibitor complex, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	3
Total formula weight	129529.01
Authors	Isabet, T.,Aurelly, M.,Chantalat, L.,Thoreau, E. (deposition date: 2018-03-26, release date: 2018-06-27, Last modification date: 2024-05-08)
Primary citation	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 Cited by 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 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.27 Å)

Structure validation