Khan Mahejibin, Kumar Amit
CSIR-Central Food Technological Research Institute, Resource Centre Lucknow, 226018 India.
Public Health Foundation of India, Plot 47, Sector 44, Gurgaon 122002 National Capital Region, India.
J Mol Graph Model. 2016 Nov;70:212-225. doi: 10.1016/j.jmgm.2016.10.010. Epub 2016 Oct 14.
The understanding of the 3-dimensional enzyme structure is important for the point of protein engineering and applications. Computer-based molecular modelling is a vital tool for theoretical predication of enzyme activities and finding their substrates and inhibitors. SMlipA lipase was cloned from forest soil metagenome and characterized as broad spectrum enzyme with high stability in various organic solvents. In the present study, to understand the mechanism of SMlipA lipase and to identify the key residues involved in enzyme-substrate interaction, three dimensional-computational model of SMlipA has been generated and validated for stereo-chemical and amino-acid environment quality using appropriate programs, and further validation of the active-site architecture was achieved by performing docking studies with different ligand. The three dimensional structure created here provide a new understanding of the ligand preferences and their interaction with protein.
对三维酶结构的理解对于蛋白质工程和应用来说至关重要。基于计算机的分子建模是预测酶活性以及寻找其底物和抑制剂的重要理论工具。SMlipA脂肪酶是从森林土壤宏基因组中克隆出来的，被表征为在各种有机溶剂中具有高稳定性的广谱酶。在本研究中，为了了解SMlipA脂肪酶的作用机制并确定参与酶-底物相互作用的关键残基，已生成了SMlipA的三维计算模型，并使用适当的程序对其立体化学和氨基酸环境质量进行了验证，通过与不同配体进行对接研究进一步验证了活性位点结构。此处创建的三维结构为配体偏好及其与蛋白质的相互作用提供了新的认识。
