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@ARTICLE{Nguyen:201294,
      author       = {Nguyen, Trung Hai and Arnesano, Fabio and Scintilla, Simone
                      and Rossetti, Giulia and Ippoliti, Emiliano and Carloni,
                      Paolo and Natile, Giovanni},
      title        = {{S}tructural {D}eterminants of {C}isplatin and
                      {T}ransplatin {B}inding to the {M}et-{R}ich {M}otif of
                      {C}tr1: {A} {C}omputational {S}pectroscopy {A}pproach},
      journal      = {Journal of chemical theory and computation},
      volume       = {8},
      number       = {8},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03599},
      pages        = {2912 - 2920},
      year         = {2012},
      abstract     = {The cellular uptake of cisplatin and of other
                      platinum-based drugs is mediated by the high-affinity copper
                      transporter Ctr1. The eight-residue long peptide called
                      Mets7 (MTGMKGMS) mimics one of extracellular methionine
                      (Met)-rich motifs of Ctr1. It is an excellent model for
                      investigating the interaction of platinum drugs with Ctr1
                      under in vitro and in vivo conditions. Some of us have shown
                      that (i) Cisplatin loses all of its ligands upon reaction
                      with Mets7 and the metal ion binds to the three Met residues
                      and completes its coordination shell with a fourth ligand
                      that can be a chloride or a water/hydroxyl oxygen. (ii)
                      Transplatin loses only the chlorido ligands, which are
                      replaced by Met residues. Here, we provide information on
                      the structural determinants of cisplatin/Mets7 and
                      transplatin/Mets7 adducts by computational methods. The
                      predictions are validated against EXAFS, NMR, and CD
                      spectra. While EXAFS gives information restricted to the
                      metal coordination shell, NMR provides information extended
                      to residue atoms around the coordination shell, and finally,
                      CD provides information about the overall conformation of
                      the peptide. This allows us to elucidate the different
                      reaction modes of cisplatin and transplatin toward the
                      peptide, as well as to propose the platinated peptides
                      [PtX]+−(M*TGM*KGM*S) (X = Cl−, OH− ) and
                      trans[Pt(NH3)2]2+−(M*TGM*KGMS) as the most relevant
                      species occurring in water solution.},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000307478800039},
      doi          = {10.1021/ct300167m},
      url          = {https://juser.fz-juelich.de/record/201294},
}