› 4e96

X-ray diffraction
1.92Å resolution

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1

Released:
DOI: 10.2210/pdb4e96/pdb
PDB entry 4e96 coloured by chain, front view.
PDB entry 4e96 coloured by chain, side view.
PDB entry 4e96 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.
Fish PV, Filippakopoulos P, Bish G, Brennan PE, Bunnage ME, Cook AS, Federov O, Gerstenberger BS, Jones H, Knapp S, Marsden B, Nocka K, Owen DR, Philpott M, Picaud S, Primiano MJ, Ralph MJ, Sciammetta N, Trzupek JD
J Med Chem 55 9831-7 (2012)
PMID: 23095041

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: 15.1 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
Structure domains: Bromodomain-like

Ligands and Environments

4 bound ligands:
Ligand 0NS 1 x 0NS
Ligand NA 1 x NA
Ligand DMS 1 x DMS
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 34.71Å b: 46.71Å c: 78.25Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.213 0.286
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

25 review citations

Targeting bromodomains: epigenetic readers of lysine acetylation.
Filippakopoulos et al. (2014)
24 more

13 mentions without citation

Dual-target inhibitors of bromodomain and extra-terminal proteins in cancer: A review from medicinal chemistry perspectives.
Feng et al. (2022)
12 more