› 5a5r

X-ray diffraction
2.01Å resolution

Crystal structure of human ATAD2 bromodomain in complex with 5-5- methoxypyridin-3-yl-3-methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7- naphthyridin-2-one

Released:
DOI: 10.2210/pdb5a5r/pdb
PDB entry 5a5r coloured by chain, front view.
PDB entry 5a5r coloured by chain, side view.
PDB entry 5a5r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Low-Micromolar ATAD2 Bromodomain Inhibitors.
Demont EH, Chung CW, Furze RC, Grandi P, Michon AM, Wellaway C, Barrett N, Bridges AM, Craggs PD, Diallo H, Dixon DP, Douault C, Emmons AJ, Jones EJ, Karamshi BV, Locke K, Mitchell DJ, Mouzon BH, Prinjha RK, Roberts AD, Sheppard RJ, Watson RJ, Bamborough P
J Med Chem 58 5649-73 (2015)
PMID: 26155854

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 2 x EDO
Ligand NP8 1 x NP8
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P6522
Unit cell:
a: 79.53Å b: 79.53Å c: 137.59Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.18 0.179 0.2
Expression system: Escherichia coli

Quick links

Citations

12 review citations

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

3 mentions without citation

AAA ATPases as therapeutic targets: Structure, functions, and small-molecule inhibitors.
Zhang et al. (2021)
2 more