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000256135 1001_ $$0P:(DE-HGF)0$$aCao, Ruyin$$b0
000256135 245__ $$aBinding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions
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000256135 520__ $$aLipid composition may significantly affect membrane proteins function, yet its impact on the protein structural determinants is not well understood. Here we present a comparative molecular dynamics (MD) study of the human adenosine receptor type 2A (hA(2A)R) in complex with caffeine--a system of high neuro-pharmacological relevance--within different membrane types. These are POPC, mixed POPC/POPE and cholesterol-rich membranes. 0.8-μs MD simulations unambiguously show that the helical folding of the amphipathic helix 8 depends on membrane contents. Most importantly, the distinct cholesterol binding into the cleft between helix 1 and 2 stabilizes a specific caffeine-binding pose against others visited during the simulation. Hence, cholesterol presence (~33%-50% in synaptic membrane in central nervous system), often neglected in X-ray determination of membrane proteins, affects the population of the ligand binding poses. We conclude that including a correct description of neuronal membranes may be very important for computer-aided design of ligands targeting hA(2A)R and possibly other GPCRs.
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000256135 7001_ $$0P:(DE-Juel1)145921$$aRossetti, Giulia$$b1$$eCorresponding author$$ufzj
000256135 7001_ $$0P:(DE-Juel1)131672$$aBauer, Andreas$$b2$$ufzj
000256135 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b3$$ufzj
000256135 773__ $$0PERI:(DE-600)2267670-3$$a10.1371/journal.pone.0126833$$gVol. 10, no. 5, p. e0126833 -$$n5$$pe0126833$$tPLoS one$$v10$$x1932-6203$$y2015
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