Crystal structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-tert-butyl-2-[4-(3,5-dimethyl-1,2- oxazol-4-yl) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-amine)

Structure

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

Ligands and binding sites

• 3P2 · N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine · ligand · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• GOL · Glycerol · 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.

Compared structures

• 4WIV · Crystal Structure of the first bromodomain of human BRD4 in complex with a novel… · 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 4WIV · PDBe 4WIV · UniProt O60885