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dc.contributor.authorMouradov, D
dc.contributor.authorCraven, A
dc.contributor.authorForwood, JK
dc.contributor.authorFlanagan, JU
dc.contributor.authorGarcia-Castellanos, R
dc.contributor.authorGomis-Ruth, FX
dc.contributor.authorHume, DA
dc.contributor.authorMartin, JL
dc.contributor.authorKobe, B
dc.contributor.authorHuber, T
dc.date.accessioned2017-09-26T23:31:02Z
dc.date.available2017-09-26T23:31:02Z
dc.date.issued2006
dc.identifier.issn1741-0126
dc.identifier.doi10.1093/protein/gzi070
dc.identifier.urihttp://hdl.handle.net/10072/347539
dc.description.abstractWe have determined the three-dimensional structure of the protein complex between latexin and carboxypeptidase A using a combination of chemical cross-linking, mass spectrometry and molecular docking. The locations of three intermolecular cross-links were identified using mass spectrometry and these constraints were used in combination with a speed-optimised docking algorithm allowing us to evaluate more than 3 × 1011 possible conformations. While cross-links represent only limited structural constraints, the combination of only three experimental cross-links with very basic molecular docking was sufficient to determine the complex structure. The crystal structure of the complex between latexin and carboxypeptidase A4 determined recently allowed us to assess the success of this structure determination approach. Our structure was shown to be within 4 Å r.m.s. deviation of Cα atoms of the crystal structure. The study demonstrates that cross-linking in combination with mass spectrometry can lead to efficient and accurate structural modelling of protein complexes.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherOxford University Press
dc.relation.ispartofpagefrom9
dc.relation.ispartofpageto16
dc.relation.ispartofissue1
dc.relation.ispartofjournalProtein Engineering Design and Selection
dc.relation.ispartofvolume19
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchBiological sciences
dc.subject.fieldofresearchBiochemistry and cell biology not elsewhere classified
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode31
dc.subject.fieldofresearchcode310199
dc.titleModelling the structure of latexin-carboxypeptidase A complex based on chemical cross-linking and molecular docking
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.hasfulltextNo Full Text
gro.griffith.authorMartin, Jennifer


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