The first bet bromodomain of BRD4 bound to compound 13 in a bivalent manner

Structure

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

Ligands and binding sites

• XNH · (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one · ligand · chains A, B
• GOL · Glycerol · additive · 3 copies · chains A, B

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.

Interfaces

1 interface between chains.

• A–B · 384 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5KHM · The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner · 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 B 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 5KHM · PDBe 5KHM · UniProt O60885