› 2iok

X-ray diffraction
2.4Å resolution

Human estrogen receptor alpha ligand-binding domain in complex with compound 1D

Released:
DOI: 10.2210/pdb2iok/pdb
PDB entry 2iok coloured by chain, front view.
PDB entry 2iok coloured by chain, side view.
PDB entry 2iok coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha.
Dykstra KD, Guo L, Birzin ET, Chan W, Yang YT, Hayes EC, DaSilva CA, Pai LY, Mosley RT, Kraker B, Fitzgerald PM, DiNinno F, Rohrer SP, Schaeffer JM, Hammond ML
Bioorg Med Chem Lett 17 2322-8 (2007)
PMID: 17289385

Function and Biology Details

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

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 254 amino acids
Theoretical weight: 28.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P03372 (Residues: 301-554; Coverage: 43%)
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 IOK 2 x IOK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OTHER
Spacegroup: P41
Unit cell:
a: 99.86Å b: 99.86Å c: 54.9Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 not available 0.323
Expression system: Escherichia coli

Quick links

Citations

14 citation in other articles

Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors.
Kalid et al. (2012)
13 more

13 mentions without citation

Versatility or promiscuity: the estrogen receptors, control of ligand selectivity and an update on subtype selective ligands.
Ng et al. (2014)
12 more