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@ARTICLE{Raghavan:1044405,
      author       = {Raghavan, Bharath and De Vivo, Marco and Carloni, Paolo},
      title        = {{M}etal coordination and enzymatic reaction of the
                      glioma-target {R}132{H} isocitrate dehydrogenase 1:
                      {I}nsights by molecular simulations},
      journal      = {PLOS ONE},
      volume       = {20},
      number       = {6},
      issn         = {1932-6203},
      address      = {San Francisco, California, US},
      publisher    = {PLOS},
      reportid     = {FZJ-2025-03169},
      pages        = {e0326425},
      year         = {2025},
      note         = {Open access},
      abstract     = {R132H IDH1 is an important therapeutic target for a variety
                      of brain cancers, yet drug leads and radiotracers which
                      selectively bind only to the mutant over the wild type are
                      so far lacking. Here we have predicted the structural
                      determinants of the Michaelis complex of this mutant using a
                      QM/MM MD-based protocol. It shows some important differences
                      with the X-ray structure, from the metal coordination to the
                      positioning of key residues at the active site. In
                      particular, one lysine residue (K212) emerges as a mostly
                      likely proton donor in the key proton-transfer step of the
                      R132H IDH1 catalytic reaction. Intriguingly, the same
                      residue in its deprotonated state is likely to be involved
                      in the reaction catalyzed by the wild-type enzyme (though
                      the mechanisms are different). Our QM/MM protocol could also
                      be used for other metal-based enzymes, which cannot be
                      modelled easily by force field-based MD, like in this case.},
      cin          = {INM-9},
      ddc          = {610},
      cid          = {I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1371/journal.pone.0326425},
      url          = {https://juser.fz-juelich.de/record/1044405},
}