› 5u6v

X-ray diffraction
1.78Å resolution

X-ray crystal structure of 1,2,3-triazolobenzodiazepine in complex with BRD2(D2)

Released:
DOI: 10.2210/pdb5u6v/pdb
PDB entry 5u6v coloured by chain, front view.
PDB entry 5u6v coloured by chain, side view.
PDB entry 5u6v coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, Synthesis, and Biological Activity of 1,2,3-Triazolobenzodiazepine BET Bromodomain Inhibitors.
Sharp PP, Garnier JM, Hatfaludi T, Xu Z, Segal D, Jarman KE, Jousset H, Garnham A, Feutrill JT, Cuzzupe A, Hall P, Taylor S, Walkley CR, Tyler D, Dawson MA, Czabotar P, Wilks AF, Glaser S, Huang DCS, Burns CJ
ACS Med Chem Lett 8 1298-1303 (2017)
PMID: 29259751

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-150461 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 2 Chain: A
Molecule details ›
Chain: A
Length: 110 amino acids
Theoretical weight: 12.91 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25440 (Residues: 347-455; Coverage: 14%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

2 bound ligands:
Ligand 7WY 1 x 7WY
Ligand EDO 5 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: P21212
Unit cell:
a: 52.617Å b: 71.743Å c: 31.935Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.159 0.155 0.193
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Allosteric GABAA Receptor Modulators-A Review on the Most Recent Heterocyclic Chemotypes and Their Synthetic Accessibility.
Vega Alanis et al. (2020)
1 more

2 mentions without citation

Chemical modulation of transcription factors.
Wiedemann et al. (2018)
1 more