1SJ0

Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D

Summary for 1SJ0

• Entry DOI: 10.2210/pdb1sj0/pdb
• Descriptor: Estrogen receptor, (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL (3 entities in total)
• Functional Keywords: nuclear receptor, transcription factor, er-alpha, antagonist, hormone-growth factor receptor complex, hormone/growth factor receptor
• Biological source: Homo sapiens (human)
• Cellular location: Isoform 1: Nucleus . Isoform 3: Nucleus. Nucleus: P03372
• Total number of polymer chains: 1
• Total formula weight: 28779.91

Authors

Kim, S.,Wu, J.Y.,Birzin, E.T.,Chan, W.,Pai, L.Y.,Yang, Y.T.,Mosley, R.T.,Fitzgerald, P.M.,Sharma, N.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L. (deposition date: 2004-03-02, release date: 2004-04-27, Last modification date: 2024-02-14)

Primary citation

Kim, S.,Wu, J.Y.,Birzin, E.T.,Frisch, K.,Chan, W.,Pai, L.Y.,Yang, Y.T.,Mosley, R.T.,Fitzgerald, P.M.,Sharma, N.,Dahllund, J.,Thorsell, A.G.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.
Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators.
J.Med.Chem., 47:2171-2175, 2004

PubMed Abstract: The discovery and synthesis of dihydrobenzoxathiins as potent, ERalpha subtype selective ligands are described. The most active analogue, 4-D, was found to be 50-fold selective in a competitive binding assay and 100-fold selective in a transactivation assay in HEK-293 cells. The alpha selectivity was postulated to lie in the interaction of the sulfur atom of the benzoxathiin ring with the two discriminating residues in the binding pocket of the receptor isoforms.

PubMed: 15084115
DOI: 10.1021/jm034243o

Experimental method

X-RAY DIFFRACTION (1.9 Å)