X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6- (2,5-DIBROMOPHENOXY)PYRIDIN-2-yl]-4-methyl-1H-1,2,3-triazol-1- YL}PIPERIDIN-1-yl)-N,N-dimethylethan-1-amine (compound 26)

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 0% strand (DSSP).

Ligands and binding sites

• ZHV · 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine · ligand · chains A
• CL · Chloride ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 7MLQ · X-ray crystal structure of human BRD4(D1) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 O60885
• Elsewhere: RCSB PDB 7MLQ · PDBe 7MLQ · UniProt O60885