› 5eis

X-ray diffraction
1.6Å resolution

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

Released:
DOI: 10.2210/pdb5eis/pdb
PDB entry 5eis coloured by chain, front view.
PDB entry 5eis coloured by chain, side view.
PDB entry 5eis 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 Chain: A
Molecule details ›
Chain: A
Length: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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 5OU 1 x 5OU
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P212121
Unit cell:
a: 35.935Å b: 46.545Å c: 77.658Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.183 0.219
Expression system: Escherichia coli

Quick links

Citations

13 review citations

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