› 4z1s

X-ray diffraction
1.06Å resolution

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

Released:
DOI: 10.2210/pdb4z1s/pdb
Model geometry
Fit model/data
PDB entry 4z1s coloured by chain, front view.
PDB entry 4z1s coloured by chain, side view.
PDB entry 4z1s 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: 126 amino acids
Theoretical weight: 14.87 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 42-166; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 559 2 x 559
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P1
Unit cell:
a: 30.376Å b: 39.508Å c: 57.358Å
α: 82.6° β: 75.43° γ: 90°
R-values:
R R work R free
0.187 0.185 0.22
Expression system: Escherichia coli

Quick links

Citations

2 review citations

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

1 mention without citation

The role of ZA channel water-mediated interactions in the design of bromodomain-selective BET inhibitors.
Bharatham et al. (2018)