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

Abstract

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.

Keywords:

• oestrogen receptor
• agonist
• antagonist
• molecular dynamics simulation

Acknowledgements

This study was supported by grant (20972112 and 21102103) from National Natural Science Foundation of China; grant (20091202110010 and 2011M500532) from the Doctoral Program of Higher Education of China; grant (09JCZDJC21600) from Key Program of Tianjin Municipal Natural Science Foundation, as well as Beijing Honghui-Meditech Co., Ltd.