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Analysis of NLRP<sup>NACHT</sup>-ATP/Mg<sup>2+</sup> complex stability and intermolecular H-bonds formed.

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posted on 2018-12-20, 18:34 authored by Jitendra Maharana, Debashis Panda, Sachinandan De
<p><b>(A)</b> Distribution of ADP/ATP-Walker A combined RMSD calculated from 50 ns trajectories (X-axis represents the RMSD values and Y-axis denotes the distribution probability). <b>(B)</b> Intermolecular H-bonds between ADP/ATP and NLRP<sup>NACHT</sup> models of individual complexes, calculated from respective trajectories as a function of simulation time. The total numbers of H-bonds are depicted within the graphs.</p>

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    ATP-Mgoligomerization domainNLRP-signaling mechanismATPase superfamilyPRRinflammasome activitysensor-adaptor-effector interactionsC-terminal endnovel inhibitorsNLRP NACHT modelsresidueATP-binding pocketNLRP-NACHT 3 D modelsNODLRRcytosolic pattern recognition receptorsbioinformatics approachesADPmutagenesis dataprotein modelingAAApathogen recognitionbioinformatics approaches Nucleotide-bindingEBDPhhC W motifdynamics simulationsG F xxxxRxx Y F motifstructural-dynamic features

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