构建和评估猪氨基酰化酶Ⅰ的三维结构

Construction and evaluation of a three-dimensional structure of porcine aminoacylase Ⅰ

运用同源模建的方法构建了pACY1三维结构模型,并在能量最小化后对模型进行分子动力学模拟和结构合理性评估。同源模建生成了50个原始模型,经过PROCHECK评测后,筛选出模型A、B进行能量最小化,并得到模型A1、B1。分子动力学模拟结果表明模型B1二聚体结构较稳定。PROCHECK、ProSa以及WHATIF检测结果验证了模型B1属于合理性结构。得到的猪氨基酰化酶Ⅰ(pACY1)的三维结构,为研究其结构与功能关系打下基础。

A three - dimensional structure of porcine Aminoacylase I （ pACY1 ） was constructed by homology model- ling. The models after energy minization were under the procedures of molecular dynamics （MD） simulation and rational evaluation. 50 models were builded by homology modelling. Among them the best two models （model A, B） were choosed by PROCHECK and were futher refined by energy minization. The refined models were signed as model A1 and model B1 from model A and model B respectively. Model B1 has the better stablitiy than model A1 during MD simulation. The evaluations illustrated model B1 was a reasonable structure by PROCHECK, ProSa and WHATIF. We get a reasonable 3D strueure of pACY1, which could be further applied to study the relation between structure and function of pACY1.