Deka Hemchandra, Sarmah Rajeev, Sharma Ankita, Biswas Sagarika
CSIR- Institute of Genomics and Integrative Biology, Mall Road, Delhi, India ; Centre for Bioinformatics Studies, Dibrugarh University, Assam, India.
Centre for Bioinformatics Studies, Dibrugarh University, Assam, India.
Bioinformation. 2015 Aug 31;11(8):393-400. doi: 10.6026/97320630011393. eCollection 2015.
Glial Fibrillary Acidic Protein (GFAP) is an intermediate-filament (IF) protein that maintains the astrocytes of the Central Nervous System in Human. This is differentially expressed during serological studies in inflamed condition such as Rheumatoid Arthritis (RA). Therefore, it is of interest to glean molecular insight using a model of GFAP (49.88 kDa) due to its crystallographic nonavailability. The present study has been taken into consideration to construct computational protein model using Modeller 9.11. The structural relevance of the protein was verified using Gromacs 4.5 followed by validation through PROCHECK, Verify 3D, WHAT-IF, ERRAT and PROVE for reliability. The constructed three dimensional (3D) model of GFAP protein had been scrutinized to reveal the associated functions by identifying ligand binding sites and active sites. Molecular level interaction study revealed five possible surface cavities as active sites. The model finds application in further computational analysis towards drug discovery in order to minimize the effect of inflammation.
胶质纤维酸性蛋白（GFAP）是一种中间丝（IF）蛋白，可维持人类中枢神经系统中的星形胶质细胞。在类风湿性关节炎（RA）等炎症状态的血清学研究中，它会有差异地表达。因此，由于其晶体结构不可得，利用GFAP（49.88 kDa）模型来深入了解分子机制很有意义。本研究考虑使用Modeller 9.11构建计算蛋白质模型。使用Gromacs 4.5验证蛋白质的结构相关性，随后通过PROCHECK、Verify 3D、WHAT - IF、ERRAT和PROVE进行验证以确保可靠性。对构建的GFAP蛋白三维（3D）模型进行了仔细研究，通过识别配体结合位点和活性位点来揭示相关功能。分子水平的相互作用研究揭示了五个可能的表面腔作为活性位点。该模型可应用于进一步的药物发现计算分析，以尽量减少炎症的影响。
