2QE4

Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist

2QE4 の概要

• エントリーDOI: 10.2210/pdb2qe4/pdb
• 関連するPDBエントリー: 2I0J 2POG 2Q70
• 分子名称: Estrogen receptor, (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL (3 entities in total)
• 機能のキーワード: nuclear receptor, ligand-binding domain, alternative splicing, dna-binding, lipid-binding, metal-binding, nuclear protein, phosphorylation, polymorphism, steroid-binding, transcription, transcription regulation, zinc, zinc-finger
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Isoform 1: Nucleus. Isoform 3: Nucleus: P03372
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 57247.12

構造登録者

Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.Q.,Reilly, J.E.,Ryter, K.T. (登録日: 2007-06-22, 公開日: 2007-09-04, 最終更新日: 2024-02-21)

主引用文献

Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.,Reilly, J.E.,Ryter, K.T.
Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: Functionalization of the benzopyran A-ring.
Bioorg.Med.Chem.Lett., 17:5082-5085, 2007

PubMed Abstract: Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER receptor subtypes alpha and beta in opposite orientations. We have used structure based drug design to show that this unique phenomena can be exploited via substitution at the 8-position of the benzopyran A-ring to disrupt binding to ERalpha, thus improving ERbeta subtype selectivity. X-ray cocrystal structures with ERalpha and ERbeta are supportive of this approach to improve selectivity in this structural class.

PubMed: 17662603
DOI: 10.1016/j.bmcl.2007.07.009

実験手法

X-RAY DIFFRACTION (2.4 Å)