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@ARTICLE{Ciupka:837023,
      author       = {Ciupka, Daniel and Gohlke, Holger},
      title        = {{O}n the potential alternate binding change mechanism in a
                      dimeric structure of {P}yruvate {P}hosphate {D}ikinase},
      journal      = {Scientific reports},
      volume       = {7},
      number       = {1},
      issn         = {2045-2322},
      address      = {London},
      publisher    = {Nature Publishing Group},
      reportid     = {FZJ-2017-06039},
      pages        = {8020},
      year         = {2017},
      abstract     = {The pyruvate phosphate dikinase (PPDK) reaction mechanism
                      is characterized by a distinct spatial separation of
                      reaction centers and large conformational changes involving
                      an opening-closing motion of the nucleotide-binding domain
                      (NBD) and a swiveling motion of the central domain (CD).
                      However, why PPDK is active only in a dimeric form and to
                      what extent an alternate binding change mechanism could
                      underlie this fact has remained elusive. We performed
                      unbiased molecular dynamics simulations, configurational
                      free energy computations, and rigidity analysis to address
                      this question. Our results support the hypothesis that PPDK
                      dimerization influences the opening-closing motion of the
                      NBDs, and that this influence is mediated via the CDs of
                      both chains. Such an influence would be a prerequisite for
                      an alternate binding change mechanism to occur. To the best
                      of our knowledge, this is the first time that a possible
                      explanation has been suggested as to why only dimeric PPDK
                      is active.},
      cin          = {JSC / NIC / ICS-6},
      ddc          = {000},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)NIC-20090406 /
                      I:(DE-Juel1)ICS-6-20110106},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Investigating the swiveling domain mechanism of
                      the Pyruvate phosphate dikinase (PPDK) $(hdd14_20140501)$ /
                      553 - Physical Basis of Diseases (POF3-553)},
      pid          = {G:(DE-HGF)POF3-511 / $G:(DE-Juel1)hdd14_20140501$ /
                      G:(DE-HGF)POF3-553},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000407559100020},
      doi          = {10.1038/s41598-017-08521-w},
      url          = {https://juser.fz-juelich.de/record/837023},
}