› 4j0r

X-ray diffraction
1.72Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

Released:
DOI: 10.2210/pdb4j0r/pdb
PDB entry 4j0r coloured by chain, front view.
PDB entry 4j0r coloured by chain, side view.
PDB entry 4j0r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
Hewings DS, Fedorov O, Filippakopoulos P, Martin S, Picaud S, Tumber A, Wells C, Olcina MM, Freeman K, Gill A, Ritchie AJ, Sheppard DW, Russell AJ, Hammond EM, Knapp S, Brennan PE, Conway SJ
OpenAccess logo J Med Chem 56 3217-27 (2013)
PMID: 23517011

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 BL21(DE3)
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 EDO 4 x EDO
Ligand 1H2 1 x 1H2
Ligand IOD 1 x IOD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 38.595Å b: 42.856Å c: 79.435Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.16 0.156 0.22
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

17 review citations

Targeting bromodomains: epigenetic readers of lysine acetylation.
Filippakopoulos et al. (2014)
16 more

3 mentions without citation

Accurate calculation of the absolute free energy of binding for drug molecules.
Aldeghi et al. (2016)
2 more