› 7wjs

X-ray diffraction
2.73Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157

Released:
DOI: 10.2210/pdb7wjs/pdb
PDB entry 7wjs coloured by chain, front view.
PDB entry 7wjs coloured by chain, side view.
PDB entry 7wjs coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Discovery and Optimization of Furo[3,2-c]pyridin-4(5H)-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
Li J, Zhang C, Xu H, Wang C, Dong R, Shen H, Zhuang X, Chen X, Li Q, Lu J, Zhang M, Wu X, Loomes KM, Zhou Y, Zhang Y, Liu J, Xu Y
J Med Chem 65 5760-5799 (2022)
PMID: 35333526

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 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 141 amino acids
Theoretical weight: 16.77 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand JFL 3 x JFL
Ligand GOL 9 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL02U1
Spacegroup: P6122
Unit cell:
a: 141.205Å b: 141.205Å c: 132.727Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.183 0.181 0.215
Expression system: Escherichia coli BL21

Quick links

Citations

2 review citations

Recent progress and structural analyses of domain-selective BET inhibitors.
Divakaran et al. (2023)
1 more