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dc.contributor.authorAlex, Jimi M.
dc.contributor.authorRennie, Martin L.
dc.contributor.authorEngilberge, Sylvain
dc.contributor.authorLehoczki, Gábor
dc.contributor.authorDorottya, Hajdu
dc.contributor.authorFizil, Ádám
dc.contributor.authorBatta, Gyula
dc.contributor.authorCrowley, Peter B.
dc.date.accessioned2020-02-18T16:37:21Z
dc.date.available2020-02-18T16:37:21Z
dc.date.issued2019-02-05
dc.identifier.citationAlex, Jimi M., Rennie, Martin L., Engilberge, Sylvain, Lehoczki, Gábor, Dorottya, Hajdu, Fizil, Ádám, Batta, Gyula, Crowley, Peter B. (2019). Calixarene-mediated assembly of a small antifungal protein. IUCrJ, 6, 238-247. doi: 10.1107/S2052252519000411en_IE
dc.identifier.issn2052-2525
dc.identifier.urihttp://hdl.handle.net/10379/15787
dc.description.abstractSynthetic macrocycles such as calixarenes and cucurbiturils are increasingly applied as mediators of protein assembly and crystallization. The macrocycle can facilitate assembly by providing a surface on which two or more proteins bind simultaneously. This work explores the capacity of the sulfonatocalix[n]arene (sclx(n)) series to effect crystallization of PAF, a small, cationic antifungal protein. Co-crystallization with sclx(4) , sclx(6) or sclx(8) led to high-resolution crystal structures. In the absence of sclx(n), diffraction-quality crystals of PAF were not obtained. Interestingly, all three sclx(n), were bound to a similar patch on PAF. The largest and most flexible variant, sclx(8) , yielded a dimer of PAF. Complex formation was evident in solution via NMR and ITC experiments, showing more pronounced effects with increasing macrocycle size. In agreement with the crystal structure, the ITC data suggested that sclx(8) acts as a bidentate ligand. The contributions of calixarene size/conformation to protein recognition and assembly are discussed. Finally, it is suggested that the conserved binding site for anionic calixarenes implicates this region of PAF in membrane binding, which is a prerequisite for antifungal activity.en_IE
dc.description.sponsorshipThis research was supported by NUI Galway (Hardiman Scholarship to JMA), the Hungarian Science Fund (OKTA-ANN 110821 to GB), the European Regional Development Fund (GINOP-2.3.2-15-2016- 00008 to GB and GINOP-2.3.3-15-2016-00004) and Science Foundation Ireland (13/ERC/B2912 and 13/CDA/2168 to PBC). We acknowledge R. Pierattelli and the other organizers of the Chianti Workshop 2016 where this collaboration was initiated. Thanks also to SOLEIL synchrotron for beam time allocation, and the staff at beam line PROXIMA 2A for their assistance with data collection.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherInternational Union of Crystallographyen_IE
dc.relation.ispartofIucrjen
dc.subjectconformation selectionen_IE
dc.subjectmolecular glueen_IE
dc.subjectnucleating agenten_IE
dc.subjectpolyethylene glycolen_IE
dc.subjectsupramolecular chemistryen_IE
dc.subjectantifungal proteinsen_IE
dc.subjectcalixareneen_IE
dc.subjectPAFen_IE
dc.subjectBINDINGen_IE
dc.subjectCONFORMATIONen_IE
dc.subjectPOLYPHENOLSen_IE
dc.subjectCAMOUFLAGEen_IE
dc.subjectMEMBRANEen_IE
dc.subjectDYNAMICSen_IE
dc.subjectSYSTEMen_IE
dc.subjectTOOLen_IE
dc.titleCalixarene-mediated assembly of a small antifungal proteinen_IE
dc.typeArticleen_IE
dc.date.updated2020-02-17T11:01:39Z
dc.identifier.doi10.1107/S2052252519000411
dc.local.publishedsourcehttps://dx.doi.org/10.1107/S2052252519000411en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funderHardiman Research Scholarship, National University of Ireland Galwayen_IE
dc.contributor.funderHungarian Science Funden_IE
dc.contributor.funderEuropean Regional Development Funden_IE
dc.contributor.funderScience Foundation Irelanden_IE
dc.internal.rssid16044353
dc.local.contactPeter Bernard Crowley, Chemistry, Room 115, Arts/Science Building, Nui Galway. 2480 Email: peter.crowley@nuigalway.ie
dc.local.copyrightcheckedIUCrJ is an open access journal
dc.local.versionACCEPTED
dcterms.projectinfo:eu-repo/grantAgreement/SFI/SFI ERC Development Programme/13/ERC/B2912/IE/Supramolecular Approaches to Protein Surface Recognition and Assembly (SupraSurf)/en_IE
dcterms.projectinfo:eu-repo/grantAgreement/SFI/SFI Career Development Award/13/CDA/2168/IE/Supramolecular Approaches to Protein Surface Recognition and Self Assembly/en_IE
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