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@ARTICLE{Cutsail:909765,
      author       = {Cutsail, George and Schott-Verdugo, Stephan and Müller,
                      Lena and DeBeer, Serena and Groth, Georg and Gohlke, Holger},
      title        = {{S}pectroscopic and {QM}/{MM} studies of the {C}u({I})
                      binding site of the plant ethylene receptor {ETR}1},
      journal      = {Biophysical journal},
      volume       = {121},
      number       = {20},
      issn         = {0006-3495},
      address      = {Bethesda, Md.},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-03395},
      pages        = {3862-3873},
      year         = {2022},
      abstract     = {Herein, we present, to our knowledge, the first
                      spectroscopic characterization of the Cu(I) active site of
                      the plant ethylene receptor ETR1. The x-ray absorption (XAS)
                      and extended x-ray absorption fine structure (EXAFS)
                      spectroscopies presented here establish that ETR1 has a
                      low-coordinate Cu(I) site. The EXAFS resolves a mixed first
                      coordination sphere of N/O and S scatterers at distances
                      consistent with potential histidine and cysteine residues.
                      This finding agrees with the coordination of residues C65
                      and H69 to the Cu(I) site, which are critical for ethylene
                      activity and well conserved. Furthermore, the Cu K-edge XAS
                      and EXAFS of ETR1 exhibit spectroscopic changes upon
                      addition of ethylene that are attributed to modifications in
                      the Cu(I) coordination environment, suggestive of ethylene
                      binding. Results from umbrella sampling simulations of the
                      proposed ethylene binding helix of ETR1 at a mixed quantum
                      mechanics/molecular mechanics level agree with the EXAFS fit
                      distance changes upon ethylene binding, particularly in the
                      increase of the distance between H69 and Cu(I), and yield
                      binding energetics comparable with experimental dissociation
                      constants. The observed changes in the copper coordination
                      environment might be the triggering signal for the
                      transmission of the ethylene response.},
      cin          = {NIC / IBI-7 / IBG-4 / JSC},
      ddc          = {570},
      cid          = {I:(DE-Juel1)NIC-20090406 / I:(DE-Juel1)IBI-7-20200312 /
                      I:(DE-Juel1)IBG-4-20200403 / I:(DE-Juel1)JSC-20090406},
      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) /
                      Forschergruppe Gohlke $(hkf7_20200501)$ / 5241 - Molecular
                      Information Processing in Cellular Systems (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-2171 /
                      $G:(DE-Juel1)hkf7_20200501$ / G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36086818},
      UT           = {WOS:000928435100011},
      doi          = {10.1016/j.bpj.2022.09.007},
      url          = {https://juser.fz-juelich.de/record/909765},
}