Crystal structure of the first bromodomain of human BRD4 in complex with TG101348

Structure

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

Ligands and binding sites

• 2TA · N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl) ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide · ligand · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
• ACT · Acetate ion · additive · chains B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 309 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 4PS5 · Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 · 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 4PS5 · PDBe 4PS5 · UniProt O60885