National Academy of Agricultural Sciences (NAAS)
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PRINT ISSN : 2319-7692
Online ISSN : 2319-7706 Issues : 12 per year Publisher : Excellent Publishers Email : editorijcmas@gmail.com / submit@ijcmas.com Editor-in-chief: Dr.M.Prakash Index Copernicus ICV 2018: 95.39 NAAS RATING 2020: 5.38 |
Erythroid Kruppel-like transcription factor (KLF1 or EKLF) plays a vital role in haematopoiesis. The KLF1 protein is composed of 362 amino acids that are coded within three exons of the KLF1 gene, covering three zinc ï¬Ângers and two functional domains. The Protein Data Bank contains only one structure of KLF1 (id 2MBH) from Homosapiens, with a length of 41 amino acids, thus lacking a complete 3D model. The present study has been undertaken to predict the 3D structure of KLF1 using automated protein homology modelling servers. These structural attributes were predicted using a hierarchical approach by Iterative Threading ASSEmbly Refinement, which can be used to predict similarities and comparative awareness of ligand interactions with KLF1. Based on the output of I-TASSER server simulations, a model was generated with a C-score of 3.79. This high value signifies the best predicted 3D structural model of KLF1, with the lowest RMSD value of 1.26 Å and an energy minimization of -532 kcal/mol, which was validated with KoBaMIN. Thus, our structurally and energetically optimized KLF1 3D structure can be used as a model for further theoretical studies in structure-based drug design of novel compounds for the treatment of SCD and beta thalassemia disorders.
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