Computational Characterization of Protein Allosteric Pathways
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- Christian F. A. Negre
Molecular representation of IGPS. Red labels indicate secondary structure elements that are directly involved in the allosteric regulation. Communities h2 (cyan) and f3 (red) in the sideR of IGPS are also depicted.
Despite decades of study, allosteric processes remain generally poorly understood at the molecular level.
A computational technique to identify key amino acids in the regulation of a bacterial enzyme essential for most microorganisms has been developed. The technique is based on the eigenvector centrality (EC) metric, which is also used by Google to rank webpage visits. Instead of web pages, we rank the importance of amino acid residues in the transmission of energy in the allosteric mechanism.
