› 1yy4

X-ray diffraction
2.7Å resolution

Crystal structure of estrogen receptor beta complexed with 1-chloro-6-(4-hydroxy-phenyl)-naphthalen-2-ol

Released:
DOI: 10.2210/pdb1yy4/pdb
PDB entry 1yy4 coloured by chain, front view.
PDB entry 1yy4 coloured by chain, side view.
PDB entry 1yy4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity.
Mewshaw RE, Edsall RJ, Yang C, Manas ES, Xu ZB, Henderson RA, Keith JC, Harris HA
J Med Chem 48 3953-79 (2005)
PMID: 15943471

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172402 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Estrogen receptor beta Chains: A, B
Molecule details ›
Chains: A, B
Length: 268 amino acids
Theoretical weight: 30.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q92731 (Residues: 263-530; Coverage: 51%)
Gene names: ESR2, ESTRB, NR3A2
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 1 Chains: C, D
Molecule details ›
Chains: C, D
Length: 13 amino acids
Theoretical weight: 1.39 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15788 (Residues: 630-640; Coverage: 1%)
Gene names: BHLHE74, NCOA1, SRC1

Ligands and Environments

1 bound ligand:
Ligand 4NA 2 x 4NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P212121
Unit cell:
a: 51.97Å b: 87.677Å c: 99.76Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.217 0.214 0.269
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

13 review citations

Estrogen receptors: how do they signal and what are their targets.
Heldring et al. (2007)
12 more

5 mentions without citation

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles.
Park et al. (2010)
4 more