› 4uyh

X-ray diffraction
1.73Å resolution

N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone

Released:
DOI: 10.2210/pdb4uyh/pdb
PDB entry 4uyh coloured by chain, front view.
PDB entry 4uyh coloured by chain, side view.
PDB entry 4uyh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The discovery of I-BET726 (GSK1324726A), a potent tetrahydroquinoline ApoA1 up-regulator and selective BET bromodomain inhibitor.
Gosmini R, Nguyen VL, Toum J, Simon C, Brusq JM, Krysa G, Mirguet O, Riou-Eymard AM, Boursier EV, Trottet L, Bamborough P, Clark H, Chung CW, Cutler L, Demont EH, Kaur R, Lewis AJ, Schilling MB, Soden PE, Taylor S, Walker AL, Walker MD, Prinjha RK, Nicodème E
J Med Chem 57 8111-31 (2014)
PMID: 25249180

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150461 (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 9S3 2 x 9S3
Ligand SO4 1 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: C2
Unit cell:
a: 114.722Å b: 55.761Å c: 67.896Å
α: 90° β: 94.4° γ: 90°
R-values:
R R work R free
0.173 0.171 0.203
Expression system: Escherichia coli

Quick links

Citations

24 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
23 more

2 mentions without citation

Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Slavish et al. (2020)
1 more