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@ARTICLE{Sena:829376,
      author       = {Sena, Diniz M. and Cong, Xiaojing and Giorgetti, Alejandro
                      and Kless, Achim and Carloni, Paolo},
      title        = {{S}tructural heterogeneity of the $μ$-opioid receptor’s
                      conformational ensemble in the apo state},
      journal      = {Scientific reports},
      volume       = {7},
      issn         = {2045-2322},
      address      = {London},
      publisher    = {Nature Publishing Group},
      reportid     = {FZJ-2017-03089},
      pages        = {45761},
      year         = {2017},
      abstract     = {G-protein coupled receptors (GPCRs) are the largest and
                      most pharmaceutically relevant family of membrane proteins.
                      Here, fully unbiased, enhanced sampling simulations of a
                      constitutively active mutant (CAM) of a class A GPCR, the
                      μ-opioid receptor (μOR), demonstrates repeated transitions
                      between the inactive (IS) and active-like (AS-L) states. The
                      interconversion features typical activation/inactivation
                      patterns involving established conformational rearrangements
                      of conserved residues. By contrast, wild-type μOR remains
                      in IS during the same course of simulation, consistent with
                      the low basal activity of the protein. The simulations point
                      to an important role of residue W2936.48 at the “toggle
                      switch” in the mutation-induced constitutive activation.
                      Such role has been already observed for other CAMs of class
                      A GPCRs. We also find a significantly populated intermediate
                      state, rather similar to IS. Based on the remarkable accord
                      between simulations and experiments, we suggest here that
                      this state, which has escaped so far experimental
                      characterization, might constitute an early step in the
                      activation process of the apo μOR CAM.},
      cin          = {IAS-5 / INM-9},
      ddc          = {000},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {572 - (Dys-)function and Plasticity (POF3-572)},
      pid          = {G:(DE-HGF)POF3-572},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000398321200001},
      pubmed       = {pmid:28368046},
      doi          = {10.1038/srep45761},
      url          = {https://juser.fz-juelich.de/record/829376},
}