Crystal structure of the first bromodomain of human 3-fluoro tyrosine- labeled BRD4 in complex with JQ1

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).

Ligands and binding sites

• JQ1 · (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium · ligand · chains A
• CL · Chloride ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · 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.

Modifications

Observed in the structure: 7 modified (nonstandard).

Compared structures

• 4QZS · Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in… · 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 0.97

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 4QZS · PDBe 4QZS · UniProt O60885