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@ARTICLE{Becker:894606,
      author       = {Becker, Daniel and Bharatam, Prasad V. and Gohlke, Holger},
      title        = {{F}/{G} {R}egion {R}igidity is {I}nversely {C}orrelated to
                      {S}ubstrate {P}romiscuity of {H}uman {CYP} {I}soforms
                      {I}nvolved in {M}etabolism},
      journal      = {Journal of chemical information and modeling},
      volume       = {61},
      number       = {8},
      issn         = {1549-960X},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2021-03307},
      pages        = {4023–4030},
      year         = {2021},
      abstract     = {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.},
      cin          = {JSC / NIC / IBI-7 / IBG-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)NIC-20090406 /
                      I:(DE-Juel1)IBI-7-20200312 / I:(DE-Juel1)IBG-4-20200403},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / 2171 - Biological
                      and environmental resources for sustainable use (POF4-217) /
                      2172 - Utilization of renewable carbon and energy sources
                      and engineering of ecosystem functions (POF4-217) /
                      Forschergruppe Gohlke $(hkf7_20200501)$},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-2171 /
                      G:(DE-HGF)POF4-2172 / $G:(DE-Juel1)hkf7_20200501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34370479},
      UT           = {WOS:000688241800027},
      doi          = {10.1021/acs.jcim.1c00558},
      url          = {https://juser.fz-juelich.de/record/894606},
}