简析分子对接模拟中雌激素受体的柔性  

A BRIEF ANALYSIS OF ESTROGEN RECEPTOR FLEXIBILITY IN MOLECULAR DOCKING

作　　者：李荣[1] 王晓栋[1] 杨旭曙[1] 

机构地区：[1]污染控制与资源化国家重点实验室,南京大学环境学院,南京210093

出　　处：《环境化学》2011年第3期591-597,共7页Environmental Chemistry

基　　金：国家自然科学基金(20507008),国家自然科学基金重点项目(20737001);国家重点基础研究发展计划(2003CB415002)资助

摘　　要：根据刚性雌激素受体模型的原位和交叉对接的情况,探讨了配体诱导的受体结构差异或晶体本身的缺陷,导致模拟产生偏差的原因;总结了受体结构和残基位置对模拟的影响,并由此提出部分柔性多重受体构象(PFMRC)对接体系,考虑受体的部分柔性以达到同时提高对接精度和速率的目的.The estrogenic effect of diverse pollutants in the environment have aroused more and more concerns.The docking processes of pollutants with estrogen receptors can be simulated through the fast and economic modeling methods of molecular docking procedures.Current researches have proved that the protein receptors change with the induction of the small molecule ligands.Therefore,the flexibility of receptor has become the key of the docking simulation.In this article,based on the situations of in-site and cross docking,the changes of receptor conformations induced by the ligands or the defects resulted from the crystals have all been explored to explain the deviation of simulations.The influence of diverse receptor conformation and residue position in the docking simulations was summerized.The Partial Flexibility Multiple Receptor Conformation（PFMRC） docking system was established to improve both the accuracy and efficiency of docking simulations.

关 键 词：柔性受体 对接 雌激素 

分 类 号：Q504[生物学—生物化学]