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• W4220869894 abstract "Computational methods play a key role for investigating allosteric mechanisms in proteins, with the potential of generating valuable insights for innovative drug design. Here we present the SenseNet (“Structure ENSEmble NETworks”) framework for analysis of protein structure networks, which differs from established network models by focusing on interaction timelines obtained by molecular dynamics simulations. This approach is evaluated by predicting allosteric residues reported by NMR experiments in the PDZ2 domain of hPTP1e, a reference system for which previous computational predictions have shown considerable variance. We applied two models based on the mutual information between interaction timelines to estimate the conformational influence of each residue on its local environment. In terms of accuracy our prediction model is comparable to the top performing model published for this system, but by contrast benefits from its independence from NMR structures. Our results are complementary to experimental data and the consensus of previous predictions, demonstrating the potential of our new analysis tool SenseNet. Biochemical interpretation of our model suggests that allosteric residues in the PDZ2 domain form two distinct clusters of contiguous sidechain surfaces. SenseNet is provided as a plugin for the network analysis software Cytoscape, allowing for ease of future application and contributing to a system of compatible tools bridging the fields of system and structural biology." @default.
• W4220869894 created "2022-04-03" @default.
• W4220869894 creator A5048351044 @default.
• W4220869894 creator A5081948104 @default.
• W4220869894 date "2022-03-17" @default.
• W4220869894 modified "2023-10-14" @default.
• W4220869894 title "SenseNet, a tool for analysis of protein structure networks obtained from molecular dynamics simulations" @default.
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• W4220869894 doi "https://doi.org/10.1371/journal.pone.0265194" @default.
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