› 5vbr

X-ray diffraction
1.9Å resolution

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

Released:
DOI: 10.2210/pdb5vbr/pdb
PDB entry 5vbr coloured by chain, front view.
PDB entry 5vbr coloured by chain, side view.
PDB entry 5vbr 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

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-176744 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain testis-specific protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 113 amino acids
Theoretical weight: 13.32 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q58F21 (Residues: 29-137; Coverage: 12%)
Gene name: BRDT
Sequence domains: Bromodomain

Ligands and Environments

3 bound ligands:
Ligand IBI 2 x IBI
Ligand EDO 11 x EDO
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P21
Unit cell:
a: 65.45Å b: 31.05Å c: 69.8Å
α: 90° β: 97.09° γ: 90°
R-values:
R R work R free
0.155 0.155 0.201
Expression system: Escherichia coli BL21(DE3)

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Citations

3 citation in other articles

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