› 5h21

X-ray diffraction
1.59Å resolution

Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4

Released:
DOI: 10.2210/pdb5h21/pdb
PDB entry 5h21 coloured by chain, front view.
PDB entry 5h21 coloured by chain, side view.
PDB entry 5h21 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Chen Z, Zhang H, Liu S, Xie Y, Jiang H, Lu W, Xu H, Yue L, Zhang Y, Ding H, Zheng M, Yu K, Chen K, Jiang H, Luo C
Medchemcomm 8 1322-1331 (2017)
PMID: 30108844

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: 139 amino acids
Theoretical weight: 16.7 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-167; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand RMR 1 x RMR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL18U1
Spacegroup: P212121
Unit cell:
a: 32.322Å b: 47.291Å c: 79.466Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.163 0.162 0.19
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

BRD4 as a therapeutic target for nonfunctioning and growth hormone pituitary adenoma.
Shi et al. (2020)
1 more

1 mention without citation

Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Chen et al. (2017)