› 4qev

X-ray diffraction
1.8Å resolution

Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)

Released:
DOI: 10.2210/pdb4qev/pdb
PDB entry 4qev coloured by chain, front view.
PDB entry 4qev coloured by chain, side view.
PDB entry 4qev coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Baud MGJ, Lin-Shiao E, Cardote T, Tallant C, Pschibul A, Chan KH, Zengerle M, Garcia JR, Kwan TT, Ferguson FM, Ciulli A
Science 346 638-641 (2014)
PMID: 25323695

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-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: 13.33 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 31O 1 x 31O
Ligand 2PE 1 x 2PE
Ligand NI 1 x NI
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P21212
Unit cell:
a: 52.516Å b: 71.468Å c: 32.067Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.187 0.226
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

20 review citations

Achieving clinical success with BET inhibitors as anti-cancer agents.
Shorstova et al. (2021)
19 more

4 mentions without citation

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