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@ARTICLE{Cao:256135,
      author       = {Cao, Ruyin and Rossetti, Giulia and Bauer, Andreas and
                      Carloni, Paolo},
      title        = {{B}inding of the {A}ntagonist {C}affeine to the {H}uman
                      {A}denosine {R}eceptor h{A}2{AR} in {N}early {P}hysiological
                      {C}onditions},
      journal      = {PLoS one},
      volume       = {10},
      number       = {5},
      issn         = {1932-6203},
      publisher    = {PLoS},
      reportid     = {FZJ-2015-06144},
      pages        = {e0126833},
      year         = {2015},
      abstract     = {Lipid composition may significantly affect membrane
                      proteins function, yet its impact on the protein structural
                      determinants is not well understood. Here we present a
                      comparative molecular dynamics (MD) study of the human
                      adenosine receptor type 2A (hA(2A)R) in complex with
                      caffeine--a system of high neuro-pharmacological
                      relevance--within different membrane types. These are POPC,
                      mixed POPC/POPE and cholesterol-rich membranes. 0.8-μs MD
                      simulations unambiguously show that the helical folding of
                      the amphipathic helix 8 depends on membrane contents. Most
                      importantly, the distinct cholesterol binding into the cleft
                      between helix 1 and 2 stabilizes a specific caffeine-binding
                      pose against others visited during the simulation. Hence,
                      cholesterol presence $(~33\%-50\%$ in synaptic membrane in
                      central nervous system), often neglected in X-ray
                      determination of membrane proteins, affects the population
                      of the ligand binding poses. We conclude that including a
                      correct description of neuronal membranes may be very
                      important for computer-aided design of ligands targeting
                      hA(2A)R and possibly other GPCRs.},
      cin          = {INM-2 / INM-9 / IAS-5 / JSC / GRS Jülich ; German Research
                      School for Simulation Sciences},
      ddc          = {500},
      cid          = {I:(DE-Juel1)INM-2-20090406 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)JSC-20090406 /
                      I:(DE-Juel1)GRS-20100316},
      pnm          = {571 - Connectivity and Activity (POF3-571) / 511 -
                      Computational Science and Mathematical Methods (POF3-511)},
      pid          = {G:(DE-HGF)POF3-571 / G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000354921400079},
      pubmed       = {pmid:25992797},
      doi          = {10.1371/journal.pone.0126833},
      url          = {https://juser.fz-juelich.de/record/256135},
}