› 5owm

X-ray diffraction
1.5Å resolution

Crystal structure of human BRD4(1) bromodomain in complex with UT48

Released:
DOI: 10.2210/pdb5owm/pdb
PDB entry 5owm coloured by chain, front view.
PDB entry 5owm coloured by chain, side view.
PDB entry 5owm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Batiste L, Unzue A, Dolbois A, Hassler F, Wang X, Deerain N, Zhu J, Spiliotopoulos D, Nevado C, Caflisch A
OpenAccess logo ACS Cent Sci 4 180-188 (2018)
PMID: 29532017

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
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand B0N 1 x B0N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 32.452Å b: 47.094Å c: 78.731Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.168 0.197
Expression system: Escherichia coli

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Citations

1 review citation

Chemistry-driven Hit-to-lead Optimization Guided by Structure-based Approaches.
Hoffer et al. (2018)
7 other articles