6XEC

STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND O)

Summary for 6XEC

Entry DOI	10.2210/pdb6xec/pdb
Related	6XEB
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	132861.02
Authors	Klein, D.J.,Clausen, D. (deposition date: 2020-06-12, release date: 2020-08-12, Last modification date: 2024-03-06)
Primary citation	Clausen, D.J.,Liu, J.,Yu, W.,Duffy, J.L.,Chung, C.C.,Myers, R.W.,Klein, D.J.,Fells, J.,Holloway, K.,Wu, J.,Wu, G.,Howell, B.J.,Barnard, R.J.O.,Kozlowski, J. Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg.Med.Chem.Lett., 30:127367-127367, 2020 Cited by PubMed Abstract: The synthesis and SAR development of a trisubstituted imidazole HDAC inhibitor is described. The compounds were synthesized with high diastereocontrol by leveraging Ellman sulfinyl imine chemistry. Structural elucidation provided insight into binding mode and supported design rational. Pharmacokinetic properties of lead compounds were determined. PubMed: 32738976 DOI: 10.1016/j.bmcl.2020.127367 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.701 Å)

Structure validation