› 4a9m

X-ray diffraction
2.06Å resolution

N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide

Released:
DOI: 10.2210/pdb4a9m/pdb
PDB entry 4a9m coloured by chain, front view.
PDB entry 4a9m coloured by chain, side view.
PDB entry 4a9m 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

2 bound ligands:
Ligand P9M 3 x P9M
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: C2
Unit cell:
a: 115.577Å b: 55.682Å c: 67.986Å
α: 90° β: 94.61° γ: 90°
R-values:
R R work R free
0.183 0.18 0.225
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

4 mentions without citation

HADDOCK(2P2I): a biophysical model for predicting the binding affinity of protein-protein interaction inhibitors.
Kastritis et al. (2014)
3 more