› 4uix

X-ray diffraction
1.58Å resolution

N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide

Released:
DOI: 10.2210/pdb4uix/pdb
Model geometry
Fit model/data
PDB entry 4uix coloured by chain, front view.
PDB entry 4uix coloured by chain, side view.
PDB entry 4uix coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
Theodoulou NH, Bamborough P, Bannister AJ, Becher I, Bit RA, Che KH, Chung CW, Dittmann A, Drewes G, Drewry DH, Gordon L, Grandi P, Leveridge M, Lindon M, Michon AM, Molnar J, Robson SC, Tomkinson NC, Kouzarides T, Prinjha RK, Humphreys PG
J Med Chem 59 1425-39 (2016)
PMID: 25856009

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: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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 CA 2 x CA
Ligand EDO 3 x EDO
Ligand TVU 3 x TVU
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P21
Unit cell:
a: 63.64Å b: 44.67Å c: 77.55Å
α: 90° β: 90.09° γ: 90°
R-values:
R R work R free
0.202 0.2 0.238
Expression system: Escherichia coli

Quick links

Citations

38 review citations

Targeting epigenetic regulators for cancer therapy: mechanisms and advances in clinical trials.
Cheng et al. (2019)
37 more

1 mention without citation

The role of ZA channel water-mediated interactions in the design of bromodomain-selective BET inhibitors.
Bharatham et al. (2018)

PDB-REDO

The sliders below show the change in model quality between original PDB entry and the PDB-REDO entry

Model Geometry
 
 
Data not available
DNA/RNA Geometry
 
 
Data not available
Fit model/data
 
 
Data not available
PDB-REDO