Crystal structure of the first bromodomain (BD1) of human BRD4 bound to gxh-II-075

Structure

x-ray diffraction · 2 distinct chains · 53% helix, 0% strand (DSSP).

Ligands and binding sites

• ZN1 · 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl) amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl) carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7, 10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide · ligand · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 444 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 7MR7 · Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 · 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 7MR7 · PDBe 7MR7 · UniProt O60885