› 4z1q

X-ray diffraction
1.4Å resolution

Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold

Released:
DOI: 10.2210/pdb4z1q/pdb
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PDB entry 4z1q coloured by chain, front view.
PDB entry 4z1q coloured by chain, side view.
PDB entry 4z1q coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Taylor AM, Vaswani RG, Gehling VS, Hewitt MC, Leblanc Y, Audia JE, Bellon S, Cummings RT, Côté A, Harmange JC, Jayaram H, Joshi S, Lora JM, Mertz JA, Neiss A, Pardo E, Nasveschuk CG, Poy F, Sandy P, Setser JW, Sims RJ, Tang Y, Albrecht BK
ACS Med Chem Lett 7 145-50 (2016)
PMID: 26985289

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 127 amino acids
Theoretical weight: 15 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 42-167; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 558 2 x 558
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P1
Unit cell:
a: 30.293Å b: 39.501Å c: 57.23Å
α: 83.07° β: 75.35° γ: 89.85°
R-values:
R R work R free
0.205 0.203 0.242
Expression system: Escherichia coli

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Citations

1 review citation

Fragment-Based Drug Discovery in the Bromodomain and Extra-Terminal Domain Family.
Radwan et al. (2017)
6 other articles

2 mentions without citation

Drug Discovery Targeting Bromodomain-Containing Protein 4.
Liu et al. (2017)
1 more

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