Structural dynamics of Casein Kinase I (CKI) from malarial parasite Plasmodium falciparum (Isolate 3D7): Insights from theoretical modelling and molecular simulations

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• 作者：Budheswar Dehury ; Santosh Kumar Behera ; Namita Mahapatra ; ^{nmrmrc@gmail.com}
• 关键词：Plasmodium falciparum ; Casein kinases ; Molecular dynamics simulation ; Principal component analysis
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：154-166
• 全文大小：4755 K
• 卷排序：71

文摘

The 3D structure of PfCKI adopts typical bi-lobed kinase architecture. The length and orientation of glycine-rich ATP-binding motif are dynamic in nature. MD simulation revealed that the α5-α6 loop is highly flexible. Ser17, Lys38, Ser88, Phe150 and Gly151 aid in tight anchoring of ATP through H-bond.