Nathan Sivaramakrishnan Thirumalai, Mathew Nisha, Kalyanasundaram Muthuswami, Balaraman Kothandapani
Vector Control Research Centre, Indian Council of Medical Research, Indira Nagar, Pondicherry, 605006, India.
J Mol Model. 2005 Jun;11(3):194-9. doi: 10.1007/s00894-005-0234-0. Epub 2005 Apr 29.
A three dimensional structural model of Glutathione-S-transferase (GST) of the lymphatic filarial parasite Wuchereria bancrofti (wb) was constructed by homology modeling. The three dimensional X-ray crystal structure of porcine pi-class GST with PDB ID: 2gsr-A chain protein with 42% sequential and functional homology was used as the template. The model of wbGST built by MODELLER6v2 was analyzed by the PROCHECK programs. Ramachandran plot analysis showed that 93.5% of the residues are in the core region followed by 5.4 and 1.1% residues in the allowed and generously allowed regions, respectively. None of the non-glycine residues is in disallowed regions. The PROSA II z-score and the energy graph for the final model further confirmed the quality of the modeled structure. The computationally modeled three-dimensional (3D) structure of wbGST has been submitted to the Protein Data Bank (PDB) (PDB ID: 1SFM and RCSB ID: RCSB021668). 1SFM was used for docking with GST inhibitors by Hex4.2 macromolecular docking using spherical polar Fourier correlations.
通过同源建模构建了淋巴丝虫寄生虫班氏吴策线虫（Wuchereria bancrofti，wb）谷胱甘肽 - S - 转移酶（GST）的三维结构模型。以PDB ID为2gsr - A链蛋白的猪π类GST的三维X射线晶体结构为模板，其具有42%的序列和功能同源性。由MODELLER6v2构建的wbGST模型通过PROCHECK程序进行分析。拉氏图分析表明，93.5%的残基位于核心区域，其次分别有5.4%和1.1%的残基位于允许区域和宽松允许区域。没有非甘氨酸残基位于不允许区域。最终模型的PROSA II z分数和能量图进一步证实了建模结构的质量。计算建模的wbGST三维（3D）结构已提交至蛋白质数据库（PDB）（PDB ID：1SFM和RCSB ID：RCSB021668）。使用Hex4.2通过球形极坐标傅里叶相关性进行大分子对接，将1SFM用于与GST抑制剂对接。
