› 5egu

X-ray diffraction
2.21Å resolution

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione

Released:
DOI: 10.2210/pdb5egu/pdb
PDB entry 5egu coloured by chain, front view.
PDB entry 5egu coloured by chain, side view.
PDB entry 5egu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
Raux B, Voitovich Y, Derviaux C, Lugari A, Rebuffet E, Milhas S, Priet S, Roux T, Trinquet E, Guillemot JC, Knapp S, Brunel JM, Fedorov AY, Collette Y, Roche P, Betzi S, Combes S, Morelli X
J Med Chem 59 1634-41 (2016)
PMID: 26735842

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 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

2 bound ligands:
Ligand 5NQ 4 x 5NQ
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P212121
Unit cell:
a: 69.686Å b: 83.612Å c: 107.391Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.235
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

11 review citations

Clinical trials for BET inhibitors run ahead of the science.
Andrieu et al. (2016)
10 more

3 mentions without citation

Drug Discovery Targeting Bromodomain-Containing Protein 4.
Liu et al. (2017)
2 more