› 6iar

X-ray diffraction
1.84Å resolution

Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists

Released:
DOI: 10.2210/pdb6iar/pdb
PDB entry 6iar coloured by chain, front view.
PDB entry 6iar coloured by chain, side view.
PDB entry 6iar coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists.
Scott JS, Bailey A, Buttar D, Carbajo RJ, Curwen J, Davey PRJ, Davies RDM, Degorce SL, Donald C, Gangl E, Greenwood R, Groombridge SD, Johnson T, Lamont S, Lawson M, Lister A, Morrow CJ, Moss TA, Pink JH, Polanski R
J Med Chem 62 1593-1608 (2019)
PMID: 30640465

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-136919 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Estrogen receptor Chain: A
Molecule details ›
Chain: A
Length: 237 amino acids
Theoretical weight: 27.09 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P03372 (Residues: 307-547; Coverage: 40%)
  • Best match: P03372-2 (Residues: 254-435)
Gene names: ESR, ESR1, NR3A1
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand H8W 1 x H8W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P6522
Unit cell:
a: 58.353Å b: 58.353Å c: 275.443Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.192 0.19 0.239
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Recent progress in selective estrogen receptor downregulators (SERDs) for the treatment of breast cancer.
Shagufta et al. (2020)
2 more