› 4hxl

X-ray diffraction
1.52Å resolution

Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor

Released:
DOI: 10.2210/pdb4hxl/pdb
PDB entry 4hxl coloured by chain, front view.
PDB entry 4hxl coloured by chain, side view.
PDB entry 4hxl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based drug discovery of 2-thiazolidinones as inhibitors of the histone reader BRD4 bromodomain.
Zhao L, Cao D, Chen T, Wang Y, Miao Z, Xu Y, Chen W, Wang X, Li Y, Du Z, Xiong B, Li J, Xu C, Zhang N, He J, Shen J
J Med Chem 56 3833-51 (2013)
PMID: 23530754

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: 125 amino acids
Theoretical weight: 14.88 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 44-167; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 1A9 1 x 1A9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 32.1Å b: 47.11Å c: 79.05Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.17 0.191
Expression system: Escherichia coli

Quick links

Citations

15 review citations

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

1 mention without citation

The role of ZA channel water-mediated interactions in the design of bromodomain-selective BET inhibitors.
Bharatham et al. (2018)