2JJ3

Estrogen receptor beta ligand binding domain in complex with a Benzopyran agonist

2JJ3 の概要

• エントリーDOI: 10.2210/pdb2jj3/pdb
• 関連するPDBエントリー: 1L2J 1NDE 1QKM 1U3Q 1U3R 1U3S 1U9E 1X76 1X78 1X7B 1X7J 1YY4 1YYE 2FSZ
• 分子名称: ESTROGEN RECEPTOR BETA, (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: phosphorylation, steroid-binding, nuclear receptor, transcription regulation, alternative splicing, ligand binding domain, zinc, nucleus, receptor, zinc-finger, dna-binding, transcription, metal-binding, lipid-binding
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Nucleus: Q92731
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 59110.07

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.,Reilly, J.E.,Ryter, K.T. (登録日: 2007-07-03, 公開日: 2007-08-07, 最終更新日: 2024-05-08)

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-, 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 (2.28 Å)