8qh9 | pdb_00008qh9

X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a S-29b

spinqualitylabelsall models 8qh9, resolution 1.59Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8qh9 is a 1 chain structure with sequence from Danio rerio. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.59Å Ligands: EDO, K, PEG, SCN, V9F, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function F8W4B7_DANRE Publication Abstract from PubMed Our previously reported HDAC6 inhibitor (HDAC6i) Marbostat-100 (4) has provided many arguments for further clinical evaluation. By the substitution of the acidic hydrogen of 4 for different carbon residues, we were able to generate an all-carbon stereocenter, which significantly improves the hydrolytic stability of the inhibitor. Further asymmetric synthesis has shown that the (S)-configured inhibitors preferentially bind to HDAC6. This led to the highly selective and potent methyl-substituted derivative S-29b, which elicited a long-lasting tubulin hyperacetylation in MV4-11 cells. Finally, a crystal structure of the HDAC6/S-29b complex provided mechanistic explanation for the high potency and stereoselectivity of synthesized compound series. Biological and structural investigation of tetrahydro-beta-carboline-based selective HDAC6 inhibitors with improved stability.,Scheuerer S, Motlova L, Schaker-Hubner L, Sellmer A, Feller F, Ertl FJ, Koch P, Hansen FK, Barinka C, Mahboobi S Eur J Med Chem. 2024 Jul 26;276:116676. doi: 10.1016/j.ejmech.2024.116676. PMID:39067437 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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