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000874981 1001_ $$0P:(DE-Juel1)169220$$aKovalev, Kirill$$b0
000874981 245__ $$aMolecular mechanism of light-driven sodium pumping
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000874981 520__ $$aThe light-driven sodium-pumping rhodopsin KR2 from Krokinobacter eikastus is the only non-proton cation active transporter with demonstrated potential for optogenetics. However, the existing structural data on KR2 correspond exclusively to its ground state, and show no sodium inside the protein, which hampers the understanding of sodium-pumping mechanism. Here we present crystal structure of the O-intermediate of the physiologically relevant pentameric form of KR2 at the resolution of 2.1 Å, revealing a sodium ion near the retinal Schiff base, coordinated by N112 and D116 of the characteristic NDQ triad. We also obtained crystal structures of D116N and H30A variants, conducted metadynamics simulations and measured pumping activities of putative pathway mutants to demonstrate that sodium release likely proceeds alongside Q78 towards the structural sodium ion bound between KR2 protomers. Our findings highlight the importance of pentameric assembly for sodium pump function, and may be used for rational engineering of enhanced optogenetic tools.
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000874981 7001_ $$0P:(DE-HGF)0$$aAstashkin, Roman$$b1
000874981 7001_ $$0P:(DE-HGF)0$$aGushchin, Ivan$$b2
000874981 7001_ $$00000-0003-4078-4762$$aOrekhov, Philipp$$b3
000874981 7001_ $$0P:(DE-Juel1)176195$$aVolkov, Dmytro$$b4
000874981 7001_ $$0P:(DE-Juel1)174058$$aZinovev, Egor$$b5
000874981 7001_ $$00000-0003-2369-1732$$aMarin, Egor$$b6
000874981 7001_ $$0P:(DE-HGF)0$$aRulev, Maksim$$b7
000874981 7001_ $$0P:(DE-Juel1)169221$$aAlekseev, Alexey$$b8
000874981 7001_ $$0P:(DE-HGF)0$$aRoyant, Antoine$$b9
000874981 7001_ $$0P:(DE-HGF)0$$aCarpentier, Philippe$$b10
000874981 7001_ $$0P:(DE-Juel1)176102$$aVaganova, Svetlana$$b11
000874981 7001_ $$0P:(DE-Juel1)176570$$aZabelskii, Dmitrii$$b12
000874981 7001_ $$0P:(DE-Juel1)131948$$aBaeken, Christian$$b13
000874981 7001_ $$0P:(DE-Juel1)136714$$aSergeev, Ilya$$b14
000874981 7001_ $$0P:(DE-Juel1)131949$$aBalandin, Taras$$b15
000874981 7001_ $$0P:(DE-HGF)0$$aBourenkov, Gleb$$b16
000874981 7001_ $$00000-0002-8646-0440$$aCarpena, Xavier$$b17
000874981 7001_ $$00000-0001-5949-6627$$aBoer, Roeland$$b18
000874981 7001_ $$00000-0002-9216-4525$$aMaliar, Nina$$b19
000874981 7001_ $$0P:(DE-Juel1)179072$$aBorshchevskiy, Valentin$$b20
000874981 7001_ $$0P:(DE-Juel1)131957$$aBüldt, Georg$$b21
000874981 7001_ $$0P:(DE-HGF)0$$aBamberg, Ernst$$b22
000874981 7001_ $$0P:(DE-Juel1)131964$$aGordeliy, Valentin$$b23$$eCorresponding author
000874981 773__ $$0PERI:(DE-600)2553671-0$$a10.1038/s41467-020-16032-y$$gVol. 11, no. 1, p. 2137$$n1$$p2137$$tNature Communications$$v11$$x2041-1723$$y2020
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