PoreWalker A Novel Tool for the Identification and Characterization of Channels in Transmembrane Proteins from Their Three-Dimensional Structure 英文参考文献.docVIP

PoreWalker A Novel Tool for the Identification and Characterization of Channels in Transmembrane Proteins from Their Three-Dimensional Structure 英文参考文献.doc

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PoreWalker A Novel Tool for the Identification and Characterization of Channels in Transmembrane Proteins from Their Three-Dimensional Structure 英文参考文献

PoreWalker:ANovelToolfortheIdentificationand CharacterizationofChannelsinTransmembraneProteins fromTheirThree-DimensionalStructure MarialuisaPellegrini-Calace*.,TimMaiwald¤.,JanetM.Thornton EMBL/EBI,TheWellcomeTrustGenomeCampus,Cambridge,UnitedKingdom Abstract Transmembrane channel proteins play pivotal roles in maintaining the homeostasis and responsiveness of cells and the cross-membrane electrochemical gradient by mediating the transport of ions and molecules through biological membranes. Therefore, computational methods which, given a set of 3D coordinates, can automatically identify and describechannelsintransmembraneproteinsarekeytoolstoprovideinsightsintohowtheyfunction. Hereinwepresent PoreWalker,afullyautomatedmethod,whichdetectsandfullycharacteriseschannelsintransmembraneproteinsfromtheir 3Dstructures.Astepwiseprocedureisfollowedinwhichtheporecentreandporeaxisarefirstidentifiedandoptimised usinggeometriccriteria,andthenthebiggestandlongestcavitythroughthechannelisdetected.Finally,porefeatures, including diameter profiles, pore-lining residues, size, shape and regularity of the pore are calculated, providing a quantitativeandvisualcharacterizationofthechannel.Toillustratetheuseofthistool,themethodwasappliedtoseveral structures of transmembrane channel proteins and was able to identify shape/size/residue features representative of specificchannelfamilies.Thesoftwareisavailableasaweb-basedresourceathttp://www.ebi.ac.uk/thornton-srv/software/ PoreWalker/. Citation:Pellegrini-CalaceM,MaiwaldT,ThorntonJM(2009)PoreWalker:ANovelToolfortheIdentificationandCharacterizationofChannelsinTransmembrane ProteinsfromTheirThree-DimensionalStructure.PLoSComputBiol5(7):e1000440.doi:10.1371/journal.pcbi.1000440 Editor:ThomasLengauer,Max-Planck-Institutfu¨rInformatik,Germany ReceivedNovember18,2008;AcceptedJune17,2009;PublishedJuly17,2009 Copyright:?2009Pellegrini-Calaceetal.Thisisanopen-accessarticledistributedunderthetermsoftheCreativeCommonsAttributionLicense,which

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