› 6psb

X-ray diffraction
1.59Å resolution

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)

Released:
DOI: 10.2210/pdb6psb/pdb
PDB entry 6psb coloured by chain, front view.
PDB entry 6psb coloured by chain, side view.
PDB entry 6psb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Hilton-Proctor JP, Ilyichova O, Zheng Z, Jennings IG, Johnstone RW, Shortt J, Mountford SJ, Scanlon MJ, Thompson PE
Bioorg Med Chem 27 115157 (2019)
PMID: 31727451

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

1 bound ligand:
Ligand Y18 1 x Y18
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P212121
Unit cell:
a: 42.614Å b: 52.008Å c: 58Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.17 0.209
Expression system: Escherichia coli BL21

Quick links

Citations

2 citation in other articles

Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Thomas et al. (2023)
1 more