Crystal structure of the first bromodomain of human BRD4 in complex with RO3280

Structure

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

Ligands and binding sites

• 79C · 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl) amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide · ligand · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A, B
• DMS · Dimethyl sulfoxide · additive · chains B

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

Pockets

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

Compared structures

• 5VBP · Crystal structure of the first bromodomain of human BRD4 in complex with RO3280 · 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 5VBP · PDBe 5VBP · UniProt O60885