Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5- (propan-2-YL)PHENOXY]PYRIMIDIN-4-yl}-4-[4-(TRIFLUOROMETHYL)PHENYL]- 1H-imidazol-1-YL)PYRROLIDIN-1-YL]ETHAN-1-amine

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 0% strand (DSSP).

Ligands and binding sites

• 2IR · N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl) phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine · ligand · chains A
• CL · Chloride ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 5 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Compared structures

• 7R9C · Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]p… · 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 7R9C · PDBe 7R9C · UniProt O60885