› 6vuj

X-ray diffraction
1.48Å resolution

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide)

Released:
DOI: 10.2210/pdb6vuj/pdb
PDB entry 6vuj coloured by chain, front view.
PDB entry 6vuj coloured by chain, side view.
PDB entry 6vuj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Hilton-Proctor JP, Ilyichova O, Zheng Z, Jennings IG, Johnstone RW, Shortt J, Mountford SJ, Scanlon MJ, Thompson PE
Eur J Med Chem 191 112120 (2020)
PMID: 32120339

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: 126 amino acids
Theoretical weight: 14.97 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand NO3 1 x NO3
Ligand RLY 1 x RLY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: P212121
Unit cell:
a: 42.83Å b: 52.047Å c: 57.354Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.177 0.208
Expression system: Escherichia coli BL21

Quick links

Citations

1 review citation

Transcriptional co-activators: emerging roles in signaling pathways and potential therapeutic targets for diseases.
Talukdar et al. (2023)
2 other articles