Structure based virtual screening of GSK-3beta: importance of protein flexibility and induced fit.
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.
Mishra
Nibha
N
Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215, India.
Basu
Arijit
A
Jayaprakash
Venkatesan
V
Sharon
Ashoke
A
Basu
Mahua
M
Patnaik
Kiran K
KK
D020134:Catalytic Domain; D003198:Computer Simulation; D015195:Drug Design; D038362:Glycogen Synthase Kinase 3 / Q000737:chemistry* / Q000378:metabolism; D000071679:Glycogen Synthase Kinase 3 beta; D017434:Protein Structure, Tertiary
D000071679:Glycogen Synthase Kinase 3 beta; D038362:Glycogen Synthase Kinase 3