› 6afr

X-ray diffraction
2Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol

Released:
DOI: 10.2210/pdb6afr/pdb
PDB 6afr coloured by chain and viewed from the front.
PDB 6afr coloured by chain and viewed from the side.
PDB 6afr coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.
Xing J, Zhang R, Jiang X, Hu T, Wang X, Qiao G, Wang J, Yang F, Luo X, Chen K, Shen J, Luo C, Jiang H, Zheng M
Eur J Med Chem 163 281-294 (2018)
PMID: 30529546

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)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 4 Chain: A
Molecule details ›
Chain: A
Length: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 9E3 1 x 9E3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 31.98Å b: 47.208Å c: 78.737Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.214 0.212 0.268
Expression system: Escherichia coli K-12

Quick links

Citations

1 review citation

A review on machine learning approaches and trends in drug discovery.
Carracedo-Reboredo et al. (2021)