› 6kej

X-ray diffraction
1.85Å resolution

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

Released:
DOI: 10.2210/pdb6kej/pdb
Model geometry
Fit model/data
PDB entry 6kej coloured by chain, front view.
PDB entry 6kej coloured by chain, side view.
PDB entry 6kej coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Yoo M, Park TH, Yoo M, Kim Y, Lee JY, Lee KM, Ryu SE, Lee BI, Jung KY, Park CH
OpenAccess logo Molecules 26 (2021)
PMID: 33802888

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 Chain: A
Molecule details ›
Chain: A
Length: 127 amino acids
Theoretical weight: 15.03 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand D7F 1 x D7F
Ligand FMT 2 x FMT
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: PAL/PLS BEAMLINE 11C
Spacegroup: P212121
Unit cell:
a: 31.899Å b: 47.213Å c: 79.262Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.189 0.242
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Bromodomain inhibitors and therapeutic applications.
Gajjela et al. (2023)
3 other articles