› 2q6j

X-ray diffraction
2.7Å resolution

Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand

Released:
DOI: 10.2210/pdb2q6j/pdb
PDB 2q6j coloured by chain and viewed from the front.
PDB 2q6j coloured by chain and viewed from the side.
PDB 2q6j coloured by chain and viewed from the top.
Source organisms:
Primary publication:
Elemental isomerism: a boron-nitrogen surrogate for a carbon-carbon double bond increases the chemical diversity of estrogen receptor ligands.
Zhou HB, Nettles KW, Bruning JB, Kim Y, Joachimiak A, Sharma S, Carlson KE, Stossi F, Katzenellenbogen BS, Greene GL, Katzenellenbogen JA
Chem. Biol. 14 659-69 (2007)
PMID: 17584613

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Estrogen receptor Chains: A, B
Molecule details ›
Chains: A, B
Length: 258 amino acids
Theoretical weight: 29.39 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P03372 (Residues: 298-554; Coverage: 43%)
Gene names: ESR, ESR1, NR3A1
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 2 Chains: C, D
Molecule details ›
Chains: C, D
Length: 13 amino acids
Theoretical weight: 1.58 KDa
Source organism: Mus musculus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q61026 (Residues: 686-698; Coverage: 1%)
Gene names: Grip1, Ncoa2, Src2, Tif2

Ligands and Environments

1 bound ligand:
Ligand A48 2 x A48
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P21
Unit cell:
a: 55.551Å b: 79.802Å c: 58.328Å
α: 90° β: 109.88° γ: 90°
R-values:
R R work R free
0.231 0.227 0.297
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Boron's journey: advances in the study and application of pharmacokinetics.
Ocampo-Néstor et al. (2017)
5 more

3 mentions without citation

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