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000188457 1001_ $$0P:(DE-HGF)0$$aCasadei, C. M.$$b0$$eCorresponding Author
000188457 245__ $$aNeutron cryo-crystallography captures the protonation state of ferryl heme in a peroxidase
000188457 260__ $$aWashington, DC [u.a.]$$bAmerican Association for the Advancement of Science64196$$c2014
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000188457 520__ $$aHeme enzymes activate oxygen through formation of transient iron-oxo (ferryl) intermediates of the heme iron. A long-standing question has been the nature of the iron-oxygen bond and, in particular, the protonation state. We present neutron structures of the ferric derivative of cytochrome c peroxidase and its ferryl intermediate; these allow direct visualization of protonation states. We demonstrate that the ferryl heme is an Fe(IV)=O species and is not protonated. Comparison of the structures shows that the distal histidine becomes protonated on formation of the ferryl intermediate, which has implications for the understanding of O–O bond cleavage in heme enzymes. The structures highlight the advantages of neutron cryo-crystallography in probing reaction mechanisms and visualizing protonation states in enzyme intermediates.
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000188457 7001_ $$0P:(DE-HGF)0$$aGumiero, A.$$b1
000188457 7001_ $$0P:(DE-HGF)0$$aMetcalfe, C. L.$$b2
000188457 7001_ $$0P:(DE-HGF)0$$aMurphy, E. J.$$b3
000188457 7001_ $$0P:(DE-HGF)0$$aBasran, J.$$b4
000188457 7001_ $$0P:(DE-HGF)0$$aConcilio, M. G.$$b5
000188457 7001_ $$0P:(DE-HGF)0$$aTeixeira, S. C. M.$$b6
000188457 7001_ $$0P:(DE-Juel1)138266$$aSchrader, T. E.$$b7$$ufzj
000188457 7001_ $$0P:(DE-HGF)0$$aFielding, A. J.$$b8
000188457 7001_ $$0P:(DE-HGF)0$$aOstermann, A.$$b9
000188457 7001_ $$0P:(DE-HGF)0$$aBlakeley, M. P.$$b10
000188457 7001_ $$0P:(DE-HGF)0$$aRaven, E. L.$$b11
000188457 7001_ $$0P:(DE-HGF)0$$aMoody, P. C. E.$$b12
000188457 773__ $$0PERI:(DE-600)2066996-3$$a10.1126/science.1254398$$gVol. 345, no. 6193, p. 193 - 197$$n6193$$p193 - 197$$tScience$$v345$$x1095-9203$$y2014
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