PDBsum entry 1yin

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Hormone/growth factor receptor PDB id
Protein chain
241 a.a. *
Waters ×72
* Residue conservation analysis
PDB id:
Name: Hormone/growth factor receptor
Title: Human estrogen receptor alpha ligand-binding domain in complex with compound 3f
Structure: Estrogen receptor. Chain: a. Fragment: ligand binding domain, residues 307-554. Synonym: er, estradiol receptor, er-alpha. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: esr1, esr, nr3a1. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.
Biol. unit: Dimer (from PDB file)
2.20Å     R-factor:   0.179     R-free:   0.296
Authors: P.M.Fitzgerald,N.Sharma
Key ref: Q.Tan et al. (2005). Estrogen receptor ligands. Part 10: Chromanes: old scaffolds for new SERAMs. Bioorg Med Chem Lett, 15, 1675-1681. PubMed id: 15745820 DOI: 10.1016/j.bmcl.2005.01.046
12-Jan-05     Release date:   26-Jul-05    
Go to PROCHECK summary

Protein chain
Pfam   ArchSchema ?
P03372  (ESR1_HUMAN) -  Estrogen receptor
595 a.a.
241 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.2005.01.046 Bioorg Med Chem Lett 15:1675-1681 (2005)
PubMed id: 15745820  
Estrogen receptor ligands. Part 10: Chromanes: old scaffolds for new SERAMs.
Q.Tan, T.A.Blizzard, J.D.Morgan, E.T.Birzin, W.Chan, Y.T.Yang, L.Y.Pai, E.C.Hayes, C.A.DaSilva, S.Warrier, J.Yudkovitz, H.A.Wilkinson, N.Sharma, P.M.Fitzgerald, S.Li, L.Colwell, J.E.Fisher, S.Adamski, A.A.Reszka, D.Kimmel, F.DiNinno, S.P.Rohrer, L.P.Freedman, J.M.Schaeffer, M.L.Hammond.
The discovery, synthesis, and SAR of chromanes as ER alpha subtype selective ligands are described. X-ray studies revealed that the origin of the ER alpha-selectivity resulted from a C-4 trans methyl substitution to the cis-2,3-diphenyl-chromane platform. Selected compounds from this class demonstrated very potent in vivo antagonism of estradiol in an immature rat uterine weight assay, effectively inhibited ovariectomy-induced bone resorption in a 42 days treatment paradigm, and lowered serum cholesterol levels in ovx'd adult rat models. The best antagonists 8F and 12F also exhibited potent inhibition of MCF-7 cell growth and were shown to be estrogen receptor down-regulators (SERDs).

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.  
17456742 F.F.Vajdos, L.R.Hoth, K.F.Geoghegan, S.P.Simons, P.K.LeMotte, D.E.Danley, M.J.Ammirati, and J.Pandit (2007).
The 2.0 A crystal structure of the ERalpha ligand-binding domain complexed with lasofoxifene.
  Protein Sci, 16, 897-905.
PDB code: 2ouz
16914190 P.Ascenzi, A.Bocedi, and M.Marino (2006).
Structure-function relationship of estrogen receptor alpha and beta: impact on human health.
  Mol Aspects Med, 27, 299-402.  
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