Home > Publications database > F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism > print

001     894606
005     20210914122659.0
024 7 _ |a 10.1021/acs.jcim.1c00558
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100 1 _ |a Becker, Daniel
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245 _ _ |a F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism
260 _ _ |a Washington, DC
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520 _ _ |a Of 57 human cytochrome P450 (CYP) enzymes, 12 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 12 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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700 1 _ |a Bharatam, Prasad V.
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700 1 _ |a Gohlke, Holger
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773 _ _ |a 10.1021/acs.jcim.1c00558
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856 4 _ |u https://juser.fz-juelich.de/record/894606/files/CYP_FG_Region_final2.pdf
|y Published on 2021-08-09. Available in OpenAccess from 2022-08-09.
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