PDBsum entry 2iog

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Hormone PDB id
Protein chain
243 a.a. *
Waters ×184
* Residue conservation analysis
PDB id:
Name: Hormone
Title: Human estrogen receptor alpha ligand-binding domain in complex with compound 11f
Structure: Estrogen receptor. Chain: a. Fragment: steroid-binding region, residues 306-554. Synonym: er, estradiol receptor, er-alpha. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: esr1, esr, nr3a1. Expressed in: escherichia coli. Expression_system_taxid: 562
1.60Å     R-factor:   0.212     R-free:   0.328
Authors: P.M.D.Fitzgerald,N.Sharma
Key ref: K.D.Dykstra et al. (2007). Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha. Bioorg Med Chem Lett, 17, 2322-2328. PubMed id: 17289385 DOI: 10.1016/j.bmcl.2007.01.054
10-Oct-06     Release date:   09-Oct-07    
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Protein chain
Pfam   ArchSchema ?
P03372  (ESR1_HUMAN) -  Estrogen receptor
595 a.a.
243 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     nucleus   1 term 
  Biological process     steroid hormone mediated signaling pathway   2 terms 
  Biochemical function     DNA binding     3 terms  


DOI no: 10.1016/j.bmcl.2007.01.054 Bioorg Med Chem Lett 17:2322-2328 (2007)
PubMed id: 17289385  
Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha.
K.D.Dykstra, L.Guo, E.T.Birzin, W.Chan, Y.T.Yang, E.C.Hayes, C.A.DaSilva, L.Y.Pai, R.T.Mosley, B.Kraker, P.M.Fitzgerald, F.DiNinno, S.P.Rohrer, J.M.Schaeffer, M.L.Hammond.
A novel class of indole ligands for estrogen receptor alpha have been discovered which exhibit potent affinity and high selectivity. Substitution of the bazedoxifene skeleton to the linker present in the HTS lead 1a provided 22b which was found to be 130-fold alpha-selective and acted as an antagonist of estradiol activity in uterine tissue and MCF-7 cancer cells.

Literature references that cite this PDB file's key reference

  PubMed id Reference
19063592 A.Amadasi, A.Mozzarelli, C.Meda, A.Maggi, and P.Cozzini (2009).
Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.
  Chem Res Toxicol, 22, 52-63.  
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