› 5dfc

X-ray diffraction
1.5Å resolution

Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound

Released:
DOI: 10.2210/pdb5dfc/pdb
PDB entry 5dfc coloured by chain, front view.
PDB entry 5dfc coloured by chain, side view.
PDB entry 5dfc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
Baud MG, Lin-Shiao E, Zengerle M, Tallant C, Ciulli A
J Med Chem 59 1492-500 (2016)
PMID: 26367539

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: 114 amino acids
Theoretical weight: 13.34 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P25440 (Residues: 344-455; Coverage: 14%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

4 bound ligands:
Ligand GOL 1 x GOL
Ligand 2PE 1 x 2PE
Ligand EAM 1 x EAM
Ligand NI 1 x NI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Unit cell:
a: 32.029Å b: 52.677Å c: 71.031Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.157 0.157 0.171
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Lysine Acetylation Goes Global: From Epigenetics to Metabolism and Therapeutics.
Ali et al. (2018)
6 more

3 mentions without citation

Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.
Galdeano et al. (2016)
2 more