› 6ft4

X-ray diffraction
1.34Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

Released:
DOI: 10.2210/pdb6ft4/pdb
PDB entry 6ft4 coloured by chain, front view.
PDB entry 6ft4 coloured by chain, side view.
PDB entry 6ft4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Jennings LE, Schiedel M, Hewings DS, Picaud S, Laurin CMC, Bruno PA, Bluck JP, Scorah AR, See L, Reynolds JK, Moroglu M, Mistry IN, Hicks A, Guzanov P, Clayton J, Evans CNG, Stazi G, Biggin PC, Mapp AK, Hammond EM, Humphreys PG, Filippakopoulos P, Conway SJ
Bioorg Med Chem 26 2937-2957 (2018)
PMID: 29776834

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130112 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 4 Chain: A
Molecule details ›
Chain: A
Length: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 42-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand E5W 1 x E5W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: P212121
Unit cell:
a: 43.665Å b: 48.982Å c: 60.494Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.168 0.166 0.217
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

8 citation in other articles

BET bromodomain inhibitors: fragment-based in silico design using multi-target QSAR models.
Speck-Planche et al. (2019)
7 more