N-terminal bromodomain of human BRD2 with a tetrahydroquinoline analogue

Structure

x-ray diffraction · 3 distinct chains · 63% helix, 0% strand (DSSP).

Ligands and binding sites

• G3J · 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · chains A
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
• EDO · 1,2-ethanediol · additive · chains C

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–B · 1110 Ų buried · 11 hydrogen bonds · protein-protein
• A–C · 387 Ų buried · 1 hydrogen bond · protein-protein
• B–C · 135 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6DB0 · N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue · the same entry in another collection · chain A against A, TM-score 1.00
• P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P25440
• Elsewhere: RCSB PDB 6DB0 · PDBe 6DB0 · UniProt P25440