000909765 001__ 909765
000909765 005__ 20230328130139.0
000909765 0247_ $$2doi$$a10.1016/j.bpj.2022.09.007
000909765 0247_ $$2ISSN$$a0006-3495
000909765 0247_ $$2ISSN$$a1542-0086
000909765 0247_ $$2Handle$$a2128/32093
000909765 0247_ $$2pmid$$a36086818
000909765 0247_ $$2WOS$$aWOS:000928435100011
000909765 037__ $$aFZJ-2022-03395
000909765 082__ $$a570
000909765 1001_ $$0P:(DE-HGF)0$$aCutsail, George$$b0
000909765 245__ $$aSpectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1
000909765 260__ $$aBethesda, Md.$$bSoc.$$c2022
000909765 3367_ $$2DRIVER$$aarticle
000909765 3367_ $$2DataCite$$aOutput Types/Journal article
000909765 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1674827025_22355
000909765 3367_ $$2BibTeX$$aARTICLE
000909765 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000909765 3367_ $$00$$2EndNote$$aJournal Article
000909765 520__ $$aHerein, we present, to our knowledge, the first spectroscopic characterization of the Cu(I) active site of the plant ethylene receptor ETR1. The x-ray absorption (XAS) and extended x-ray absorption fine structure (EXAFS) spectroscopies presented here establish that ETR1 has a low-coordinate Cu(I) site. The EXAFS resolves a mixed first coordination sphere of N/O and S scatterers at distances consistent with potential histidine and cysteine residues. This finding agrees with the coordination of residues C65 and H69 to the Cu(I) site, which are critical for ethylene activity and well conserved. Furthermore, the Cu K-edge XAS and EXAFS of ETR1 exhibit spectroscopic changes upon addition of ethylene that are attributed to modifications in the Cu(I) coordination environment, suggestive of ethylene binding. Results from umbrella sampling simulations of the proposed ethylene binding helix of ETR1 at a mixed quantum mechanics/molecular mechanics level agree with the EXAFS fit distance changes upon ethylene binding, particularly in the increase of the distance between H69 and Cu(I), and yield binding energetics comparable with experimental dissociation constants. The observed changes in the copper coordination environment might be the triggering signal for the transmission of the ethylene response.
000909765 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
000909765 536__ $$0G:(DE-HGF)POF4-2171$$a2171 - Biological and environmental resources for sustainable use (POF4-217)$$cPOF4-217$$fPOF IV$$x1
000909765 536__ $$0G:(DE-Juel1)hkf7_20200501$$aForschergruppe Gohlke (hkf7_20200501)$$chkf7_20200501$$fForschergruppe Gohlke$$x2
000909765 536__ $$0G:(DE-HGF)POF4-5241$$a5241 - Molecular Information Processing in Cellular Systems (POF4-524)$$cPOF4-524$$fPOF IV$$x3
000909765 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
000909765 7001_ $$0P:(DE-Juel1)187014$$aSchott-Verdugo, Stephan$$b1$$ufzj
000909765 7001_ $$0P:(DE-HGF)0$$aMüller, Lena$$b2
000909765 7001_ $$0P:(DE-HGF)0$$aDeBeer, Serena$$b3
000909765 7001_ $$0P:(DE-HGF)0$$aGroth, Georg$$b4
000909765 7001_ $$0P:(DE-Juel1)172663$$aGohlke, Holger$$b5$$eCorresponding author
000909765 773__ $$0PERI:(DE-600)1477214-0$$a10.1016/j.bpj.2022.09.007$$gp. S0006349522007354$$n20$$p3862-3873$$tBiophysical journal$$v121$$x0006-3495$$y2022
000909765 8564_ $$uhttps://juser.fz-juelich.de/record/909765/files/2022.06.13.495978v1.full.pdf$$yOpenAccess
000909765 8564_ $$uhttps://juser.fz-juelich.de/record/909765/files/ETR1_EXAFS_QMMM_rev_final_noFigs_SS.pdf$$yOpenAccess
000909765 8767_ $$820933CV5$$92022-10-28$$a1200185858$$d2022-11-21$$ePage charges$$jZahlung erfolgt$$zUSD 900,-
000909765 909CO $$ooai:juser.fz-juelich.de:909765$$pdnbdelivery$$popenCost$$pVDB$$pdriver$$pOpenAPC$$popen_access$$popenaire
000909765 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)187014$$aForschungszentrum Jülich$$b1$$kFZJ
000909765 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)172663$$aForschungszentrum Jülich$$b5$$kFZJ
000909765 9131_ $$0G:(DE-HGF)POF4-511$$1G:(DE-HGF)POF4-510$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5111$$aDE-HGF$$bKey Technologies$$lEngineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action$$vEnabling Computational- & Data-Intensive Science and Engineering$$x0
000909765 9131_ $$0G:(DE-HGF)POF4-217$$1G:(DE-HGF)POF4-210$$2G:(DE-HGF)POF4-200$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-2171$$aDE-HGF$$bForschungsbereich Erde und Umwelt$$lErde im Wandel – Unsere Zukunft nachhaltig gestalten$$vFür eine nachhaltige Bio-Ökonomie – von Ressourcen zu Produkten$$x1
000909765 9131_ $$0G:(DE-HGF)POF4-524$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5241$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vMolecular and Cellular Information Processing$$x2
000909765 9141_ $$y2022
000909765 915pc $$0PC:(DE-HGF)0001$$2APC$$aLocal Funding
000909765 915__ $$0StatID:(DE-HGF)1190$$2StatID$$aDBCoverage$$bBiological Abstracts$$d2021-02-02
000909765 915__ $$0LIC:(DE-HGF)CCBYNCND4$$2HGFVOC$$aCreative Commons Attribution-NonCommercial-NoDerivs CC BY-NC-ND 4.0
000909765 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2021-02-02
000909765 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000909765 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2021-02-02
000909765 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)1050$$2StatID$$aDBCoverage$$bBIOSIS Previews$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)1030$$2StatID$$aDBCoverage$$bCurrent Contents - Life Sciences$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bBIOPHYS J : 2021$$d2022-11-15
000909765 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2022-11-15
000909765 920__ $$lyes
000909765 9201_ $$0I:(DE-Juel1)NIC-20090406$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
000909765 9201_ $$0I:(DE-Juel1)IBI-7-20200312$$kIBI-7$$lStrukturbiochemie$$x1
000909765 9201_ $$0I:(DE-Juel1)IBG-4-20200403$$kIBG-4$$lBioinformatik$$x2
000909765 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x3
000909765 980__ $$ajournal
000909765 980__ $$aVDB
000909765 980__ $$aI:(DE-Juel1)NIC-20090406
000909765 980__ $$aI:(DE-Juel1)IBI-7-20200312
000909765 980__ $$aI:(DE-Juel1)IBG-4-20200403
000909765 980__ $$aI:(DE-Juel1)JSC-20090406
000909765 980__ $$aAPC
000909765 980__ $$aUNRESTRICTED
000909765 9801_ $$aAPC
000909765 9801_ $$aFullTexts