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Title: Simulation Of Auto-Inhibition Effect In Mev Ntail With Its Binding Partner XD
Keywords: MeV, Ntail, XD, Intrinsically Disordered Protein (IDP), Auto-inhibition Effect, Drug Design
Issue Date: 21-Mar-2013
Citation: WENWEI XIANG (2013-03-21). Simulation Of Auto-Inhibition Effect In Mev Ntail With Its Binding Partner XD. ScholarBank@NUS Repository.
Abstract: An in-silico simulation of large conformational ensembles of the intrinsically disordered portion of MeV Ntail was used to examine the conformational space and collisions involved in binding to the polymerase P protein. One million conformers of Ntail were generated with populations of binding motif constrained to helix fractions derived from published NMR experiments. Another 0.5 million structures were generated with predicted fractions of secondary structure using the GOR method. After dual threshold screening, results show Ntail auto-inhibitory effect exists and is helix length dependent. An asymmetric effect between the flanking region at the C-terminus of the helix and the N-terminus is first verified. The GOR method ensemble show similar results and can be used to predict these properties of Ntail without NMR data. The study sheds light on the structural basis of auto-inhibition, structural binding asymmetry when Ntail interacts with XD and to the therapeutic drug design against MeV.
Appears in Collections:Master's Theses (Open)

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