Agonist and antagonist recognition studies for oestrogen receptor by molecular dynamics simulation

被引：11

作者：

Li, Wen-Ming ^{[1
]}

Li, Xiao-Bo ^{[1
]}

Sun, Su-Xia ^{[1
]}

Liang, Jing ^{[1
]}

Wang, Run-Ling ^{[1
]}

Wang, Shu-Qing ^{[1
]}

机构：

[1] Tianjin Med Univ, Sch Pharm, Tianjin Key Lab Technol Enabling Dev Clin Therape, Tianjin 300070, Peoples R China

来源：

MOLECULAR SIMULATION | 2013年 / 39卷 / 03期

基金：

中国国家自然科学基金;

关键词：

oestrogen receptor; agonist; antagonist; molecular dynamics simulation; BREAST-CANCER-CELLS; LINEAR CONSTRAINT SOLVER; PARTICLE MESH EWALD; MESSENGER-RNA; FORCE-FIELD; IN-VITRO; 4-HYDROXYTAMOXIFEN; BINDING; ALPHA; ANTIESTROGENS;

D O I：

10.1080/08927022.2012.717281

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Oestrogen receptor (ER) is a ligand-activated transcription factor which plays an important role in many physiological processes. The aim of this study was to explore the difference between agonist and antagonist recognition mode. Molecular dynamics simulation of ER/diethylstilbestrol and ER/4-hydroxytamoxifen complexes was carried out. Our research results indicate that Glu353 participates in both agonist and antagonist recognition; His524 is the key residue in agonist recognition; Met343, Leu346, Thr347 and Asp351 are the key residues in the antagonist recognition.

引用

页码：228 / 233

页数：6

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