Effects of Point Mutations on the Binding Energies of Estrogen Receptor with Estradiol

DOI Web Site Web Site 2 Citations 14 References
  • MAEDA Kousuke
    Department of Science of Human Environment, Faculty of Human Development, Kobe University
  • SCHUG Alexander
    Graduate School of Science and Technology, Kobe University CREST, Japan Science and Technology Agency (JST)
  • WATANABE Hirofumi
    Graduate School of Science and Technology, Kobe University CREST, Japan Science and Technology Agency (JST)
  • FUKUZAWA Kaori
    CREST, Japan Science and Technology Agency (JST) Division of Science and Technology, Mizuho Information & Research Institute, Inc.
  • MOCHIZUKI Yuji
    CREST, Japan Science and Technology Agency (JST) Advancesoft and Institute of Industrial Science, Center for Collaborative Research, University of Tokyo
  • NAKANO Tatsuya
    CREST, Japan Science and Technology Agency (JST) Division of Safety Information on Drug, Food and Chemicals, National Institute of Health Sciences
  • TANAKA Shigenori
    Department of Science of Human Environment, Faculty of Human Development, Kobe University Graduate School of Science and Technology, Kobe University CREST, Japan Science and Technology Agency (JST)

Bibliographic Information

Other Title
  • エストロゲン受容体のアミノ酸変異によるエストラジオール結合エネルギーの変化
  • エストロゲン ジュヨウタイ ノ アミノサン ヘンイ ニ ヨル エストラジオール ケツゴウ エネルギー ノ ヘンカ

Search this article

Abstract

We have studied the molecular mechanism for the binding between estrogen receptor and estradiol using ab initio methods. To examine the validity of in silico analysis of mutation effects, we made point mutations of receptor employed in experiments, and compared the calculated results for the binding energies with experimental data. We performed the calculations at the HF/STO-3G and MP2/STO-3G levels by using the Fragment Molecular Orbital (FMO) method. The calculated results for three of six mutants qualitatively agreed with experimental data. However, the other three examples failed to reproduce the experimental data. We discussed the reasons for these discrepancies.

Journal

Citations (2)*help

See more

References(14)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top