› 4a9o

X-ray diffraction
1.78Å resolution

N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole

Released:
DOI: 10.2210/pdb4a9o/pdb
PDB entry 4a9o coloured by chain, front view.
PDB entry 4a9o coloured by chain, side view.
PDB entry 4a9o coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides.
Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow MD, Chung CW
J Med Chem 55 587-96 (2012)
PMID: 22136469

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: 154 amino acids
Theoretical weight: 17.91 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

3 bound ligands:
Ligand EDO 2 x EDO
Ligand A9O 3 x A9O
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: C2
Unit cell:
a: 113.628Å b: 55.692Å c: 68.077Å
α: 90° β: 94° γ: 90°
R-values:
R R work R free
0.173 0.172 0.198
Expression system: Escherichia coli

Quick links

Citations

29 review citations

Epigenetic protein families: a new frontier for drug discovery.
Arrowsmith et al. (2012)
28 more

1 mention without citation

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