› 5a83

X-ray diffraction
2.09Å resolution

Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione

Released:
DOI: 10.2210/pdb5a83/pdb
PDB entry 5a83 coloured by chain, front view.
PDB entry 5a83 coloured by chain, side view.
PDB entry 5a83 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors.
Bamborough P, Chung CW, Furze RC, Grandi P, Michon AM, Sheppard RJ, Barnett H, Diallo H, Dixon DP, Douault C, Jones EJ, Karamshi B, Mitchell DJ, Prinjha RK, Rau C, Watson RJ, Werner T, Demont EH
J Med Chem 58 6151-78 (2015)
PMID: 26230603

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-180200 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
ATPase family AAA domain-containing protein 2 Chain: A
Molecule details ›
Chain: A
Length: 130 amino acids
Theoretical weight: 15.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q6PL18 (Residues: 981-1108; Coverage: 9%)
Gene names: ATAD2, L16, PRO2000
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand EDO 3 x EDO
Ligand YD3 1 x YD3
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P6522
Unit cell:
a: 79.172Å b: 79.172Å c: 137.617Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.172 0.17 0.211
Expression system: Escherichia coli

Quick links

Citations

15 review citations

Bromodomain inhibitors and cancer therapy: From structures to applications.
Pérez-Salvia et al. (2017)
14 more

7 mentions without citation

Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.
Galdeano et al. (2016)
6 more