› 5v67

X-ray diffraction
1.78Å resolution

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib

Released:
DOI: 10.2210/pdb5v67/pdb
PDB entry 5v67 coloured by chain, front view.
PDB entry 5v67 coloured by chain, side view.
PDB entry 5v67 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
Karim RM, Bikowitz MJ, Chan A, Zhu JY, Grassie D, Becker A, Berndt N, Gunawan S, Lawrence NJ, Schönbrunn E
J Med Chem 64 15772-15786 (2021)
PMID: 34710325

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 IBI 1 x IBI
Ligand EDO 1 x EDO
Ligand DMS 2 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 38.24Å b: 42.21Å c: 93.44Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.153 0.15 0.208
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Jiang et al. (2022)
1 more

2 mentions without citation

Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
Karim et al. (2021)
1 more