Crystal structure of the first bromodomain of human BRD4 in complex with bmt-206059 aka 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8- fluoro-5-[(S)-(oxan-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-B]INDOL-7- YL}PROPAN-2-ol, triply deuterated on the 4-methyl group

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).

Ligands and binding sites

• PQF · 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3, 2-b]indol-7-yl}propan-2-ol · ligand · chains A
• NA · Sodium ion · metal · chains A
• EDO · 1,2-ethanediol · additive · 2 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, 1 with a druggability of 0.5 or more.

Compared structures

• 7UZN · CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA… · 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 0.97

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 O60885
• Elsewhere: RCSB PDB 7UZN · PDBe 7UZN · UniProt O60885