› 6s6k

X-ray diffraction
1.4Å resolution

Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9)

Released:
DOI: 10.2210/pdb6s6k/pdb
PDB entry 6s6k coloured by chain, front view.
PDB entry 6s6k coloured by chain, side view.
PDB entry 6s6k coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
Hügle M, Regenass P, Warstat R, Hau M, Schmidtkunz K, Lucas X, Wohlwend D, Einsle O, Jung M, Breit B, Günther S
J Med Chem 63 15603-15620 (2020)
PMID: 33275431

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: 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

Ligands and Environments

2 bound ligands:
Ligand KXK 1 x KXK
Ligand BU3 4 x BU3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 41.454Å b: 46.808Å c: 57.299Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.124 0.122 0.158
Expression system: Escherichia coli

Quick links

Citations

5 review citations

Dual-target inhibitors of bromodomain and extra-terminal proteins in cancer: A review from medicinal chemistry perspectives.
Feng et al. (2022)
4 more