› 6wgx

X-ray diffraction
1.53Å resolution

Cocrystal of BRD4(D1) with a selective inhibitor

Released:
DOI: 10.2210/pdb6wgx/pdb
PDB entry 6wgx coloured by chain, front view.
PDB entry 6wgx coloured by chain, side view.
PDB entry 6wgx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Cui H, Divakaran A, Pandey AK, Johnson JA, Zahid H, Hoell ZJ, Ellingson MO, Shi K, Aihara H, Harki DA, Pomerantz WCK
Angew Chem Int Ed Engl 60 1220-1226 (2021)
PMID: 32975004

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: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand EDO 5 x EDO
Ligand U0D 2 x U0D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P212121
Unit cell:
a: 41.909Å b: 59.198Å c: 112.604Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.147 0.145 0.181
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development.
Tang et al. (2021)
4 more

2 mentions without citation

Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Cui et al. (2021)
1 more