Crystal structure of the first bromodomain (BD1) of human BRD3 bound to SG3-179

Structure

x-ray diffraction · 2 distinct chains · 59% helix, 0% strand (DSSP).

Ligands and binding sites

• 5W2 · 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide · ligand · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains B
• EDO · 1,2-ethanediol · additive · chains A, 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, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 832 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 7LAY · Crystal structure of the first bromodomain (BD1) of human BRD3 bound to SG3-179 · the same entry in another collection · chain A against A, TM-score 1.00
• Q15059 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 3 (Q15059) · 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 Q15059
• Elsewhere: RCSB PDB 7LAY · PDBe 7LAY · UniProt Q15059