› 4wiv

X-ray diffraction
1.56Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE)

Released:
DOI: 10.2210/pdb4wiv/pdb
PDB 4wiv coloured by chain and viewed from the front.
PDB 4wiv coloured by chain and viewed from the side.
PDB 4wiv coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Biased multicomponent reactions to develop novel bromodomain inhibitors.
McKeown MR, Shaw DL, Fu H, Liu S, Xu X, Marineau JJ, Huang Y, Zhang X, Buckley DL, Kadam A, Zhang Z, Blacklow SC, Qi J, Zhang W, Bradner JE
J. Med. Chem. (2014)
PMID: 25314271

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)
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 3P2 1 x 3P2
Ligand EDO 2 x EDO
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 43.562Å b: 49.21Å c: 60.991Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.17 0.201
Expression system: Escherichia coli BL21(DE3)

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Citations

9 review citations

Alkynoates as Versatile and Powerful Chemical Tools for the Rapid Assembly of Diverse Heterocycles under Transition-Metal Catalysis: Recent Developments and Challenges.
Khan et al. (2021)
8 more

9 mentions without citation

Biased multicomponent reactions to develop novel bromodomain inhibitors.
McKeown et al. (2014)
8 more