Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 14% strand (DSSP).

Ligands and binding sites

• TFG · 2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol · ligand · chains A
• K · Potassium ion · metal · 2 copies · chains A
• ZN · Zinc ion · metal · 2 copies · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• DIO · 1,4-diethylene dioxide · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Compared structures

• 2VQJ · Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor · the same entry in another collection · chain A against A, TM-score 1.00
• P56524 · AlphaFold monomer V2.0 prediction for histone deacetylase 4 (P56524) · a predicted model of the same protein · chain A against A, TM-score 0.89

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P56524
• Elsewhere: RCSB PDB 2VQJ · PDBe 2VQJ · UniProt P56524