7MOT

Structure of HDAC2 in complex with an inhibitor (compound 9)

Summary for 7MOT

Entry DOI	10.2210/pdb7mot/pdb
Descriptor	Histone deacetylase 2, ZINC ION, SULFATE ION, ... (7 entities in total)
Functional Keywords	histone deacetylase, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	3
Total formula weight	132698.83
Authors	Klein, D.J.,Yu, W. (deposition date: 2021-05-03, release date: 2021-07-14, Last modification date: 2024-05-22)
Primary citation	Yu, W.,Fells, J.,Clausen, D.,Liu, J.,Klein, D.J.,Christine Chung, C.,Myers, R.W.,Wu, J.,Wu, G.,Howell, B.J.,Barnard, R.J.O.,Kozlowski, J. Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47:128168-128168, 2021 Cited by PubMed Abstract: A series of unique macrocyclic HDACs 1, 2, and 3 selective inhibitors were identified with good enzymatic activity and high selectivity over HDACs 6 and 8. These macrocyclic HDAC inhibitors used an ethyl ketone as the zinc-binding group. Compounds 25 and 26 stood out as leads due to their low double-digit nM ECs in the 2C4 cell-based HIV latency reactivation assay. The PK profiles of these macrocyclic HDAC inhibitors still needed improvement. PubMed: 34091041 DOI: 10.1016/j.bmcl.2021.128168 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.54 Å)

Structure validation