› 3u5l

X-ray diffraction
1.39Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7)

Released:
DOI: 10.2210/pdb3u5l/pdb
PDB entry 3u5l coloured by chain, front view.
PDB entry 3u5l coloured by chain, side view.
PDB entry 3u5l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Filippakopoulos P, Picaud S, Fedorov O, Keller M, Wrobel M, Morgenstern O, Bracher F, Knapp S
OpenAccess logo Bioorg Med Chem 20 1878-86 (2012)
PMID: 22137933

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: 42-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

2 bound ligands:
Ligand EDO 1 x EDO
Ligand 08K 1 x 08K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P212121
Unit cell:
a: 37.36Å b: 44.13Å c: 78.38Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.112 0.111 0.142
Expression system: Escherichia coli

Quick links

Citations

19 review citations

Targeting bromodomains: epigenetic readers of lysine acetylation.
Filippakopoulos et al. (2014)
18 more

8 mentions without citation

Accurate calculation of the absolute free energy of binding for drug molecules.
Aldeghi et al. (2016)
7 more