› 3omq

X-ray diffraction
1.97Å resolution

Fragment-Based Design of novel Estrogen Receptor Ligands

Released:
DOI: 10.2210/pdb3omq/pdb
PDB entry 3omq coloured by chain, front view.
PDB entry 3omq coloured by chain, side view.
PDB entry 3omq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and evaluation of fragment-like estrogen receptor tetrahydroisoquinoline ligands from a scaffold-detection approach.
Möcklinghoff S, van Otterlo WA, Rose R, Fuchs S, Zimmermann TJ, Dominguez Seoane M, Waldmann H, Ottmann C, Brunsveld L
J Med Chem 54 2005-11 (2011)
PMID: 21381753

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-172397 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Estrogen receptor beta Chains: A, B
Molecule details ›
Chains: A, B
Length: 240 amino acids
Theoretical weight: 27.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q92731 (Residues: 261-500; Coverage: 45%)
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: 19 amino acids
Theoretical weight: 2.23 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15788 (Residues: 683-701; Coverage: 1%)
Gene names: BHLHE74, NCOA1, SRC1

Ligands and Environments

1 bound ligand:
Ligand W23 2 x W23
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P31
Unit cell:
a: 70.59Å b: 70.59Å c: 110.09Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.205 0.26
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

3 review citations

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

3 mentions without citation

Autoimmune Responses to Soluble Aggregates of Amyloidogenic Proteins Involved in Neurodegenerative Diseases: Overlapping Aggregation Prone and Autoimmunogenic regions.
Kumar et al. (2016)
2 more