› 4akn

X-ray diffraction
1.82Å resolution

N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid

Released:
DOI: 10.2210/pdb4akn/pdb
PDB entry 4akn coloured by chain, front view.
PDB entry 4akn coloured by chain, side view.
PDB entry 4akn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a novel series of BET family bromodomain inhibitors: binding mode and profile of I-BET151 (GSK1210151A).
Seal J, Lamotte Y, Donche F, Bouillot A, Mirguet O, Gellibert F, Nicodeme E, Krysa G, Kirilovsky J, Beinke S, McCleary S, Rioja I, Bamborough P, Chung CW, Gordon L, Lewis T, Walker AL, Cutler L, Lugo D, Wilson DM, Witherington J, Lee K, Prinjha RK
Bioorg Med Chem Lett 22 2968-72 (2012)
PMID: 22437115

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150468 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 2 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 153 amino acids
Theoretical weight: 17.78 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25440 (Residues: 67-200; Coverage: 17%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

4 bound ligands:
Ligand EDO 1 x EDO
Ligand S5B 2 x S5B
Ligand SO4 3 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2
Unit cell:
a: 114.314Å b: 55.73Å c: 67.991Å
α: 90° β: 94.34° γ: 90°
R-values:
R R work R free
0.17 0.168 0.197
Expression system: Escherichia coli

Quick links

Citations

25 review citations

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

2 mentions without citation

The role of ZA channel water-mediated interactions in the design of bromodomain-selective BET inhibitors.
Bharatham et al. (2018)
1 more