› 5cy9

X-ray diffraction
1.55Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand

Released:
DOI: 10.2210/pdb5cy9/pdb
PDB entry 5cy9 coloured by chain, front view.
PDB entry 5cy9 coloured by chain, side view.
PDB entry 5cy9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.
Xue X, Zhang Y, Liu Z, Song M, Xing Y, Xiang Q, Wang Z, Tu Z, Zhou Y, Ding K, Xu Y
J Med Chem 59 1565-79 (2016)
PMID: 26731490

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-130112 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 4 Chain: A
Molecule details ›
Chain: A
Length: 141 amino acids
Theoretical weight: 16.77 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand GOL 1 x GOL
Ligand E0A 1 x E0A
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OTHER
Spacegroup: P31
Unit cell:
a: 54.05Å b: 54.05Å c: 50.69Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.165 0.163 0.198
Expression system: Escherichia coli BL21(DE3)

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Citations

8 review citations

Drug Discovery Targeting Bromodomain-Containing Protein 4.
Liu et al. (2017)
7 more