6PET

Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha

6PET の概要

分子名称Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, ... (6 entities in total)
機能のキーワードhormone receptor, ligand, breast cancer, drug, antagonist, nuclear protein
由来する生物種Homo sapiens (Human)
ポリマー鎖数4
分子量合計129870.36
構造登録者
Kiefer, J.R.,Vinogradova, M.,Liang, J.,Wang, X.,Zbieg, J.,Labadie, S.S.,Zhang, B.,Li, J.,Liang, W. (登録日: 2019-06-20, 公開日: 2019-07-17, 最終更新日: 2019-07-31)
主引用文献
Labadie, S.S.,Li, J.,Blake, R.A.,Chang, J.H.,Goodacre, S.,Hartman, S.J.,Liang, W.,Kiefer, J.R.,Kleinheinz, T.,Lai, T.,Liao, J.,Ortwine, D.F.,Mody, V.,Ray, N.C.,Roussel, F.,Vinogradova, M.,Yeap, S.K.,Zhang, B.,Zheng, X.,Zbieg, J.R.,Liang, J.,Wang, X.
Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 2019
PubMed: 31311734 (主引用文献が同じPDBエントリー)
DOI: 10.1016/j.bmcl.2019.07.013
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (2.203 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2331 0.3% 2.0% 8.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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