Supporting Information for "F/G-Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism"
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Date
2021-07-13
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Abstract
Of 57 human Cytochrome P450 (CYP) enzymes, twelve metabolize 90% of xenobiotics. To our knowledge, no study has addressed the relation between enzyme dynamics and substrate promiscuity for more than three CYPs. Here, we show by constraint dilution simulations with the Constraint Network Analysis for the twelve isoforms that structural rigidity of the F/G-region is significantly inversely correlated to the enzymes’ substrate promiscuity. This highlights the functional importance of structural dynamics of the substrate tunnel.
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Keywords
Cytochrome P450, Promiscuity, Molecular dynamics simulations, Rigidity theory