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Structure based virtual screening of GSK-3beta: importance of protein flexibility and induced fit.

作者信息

Mishra Nibha, Basu Arijit, Jayaprakash Venkatesan, Sharon Ashoke, Basu Mahua, Patnaik Kiran K

机构信息

Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215, India.

出版信息

Bioorg Med Chem Lett. 2009 Oct 1;19(19):5582-5. doi: 10.1016/j.bmcl.2009.08.042. Epub 2009 Aug 14.

DOI:10.1016/j.bmcl.2009.08.042
PMID:19716699
Abstract

GSK-3beta, one of the vital enzymes responsible for various phosphorylation catalysis. Induced fit mechanism and the presence of conserved water molecule(s) in the active site poses complexity during the process of virtual screening. The present investigation reveals the practical strategy to handle the induced fit mechanism of GSK-3beta though flexible docking protocol. This protocol provides an enrichment of 70% in top 1% of the dataset with a rank correlation of >0.9 and found better in comparison to earlier reported protocols.

摘要

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