First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling

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dc.contributor.authorDaines, R. A.en
dc.contributor.authorPendrak, I.en
dc.contributor.authorSham, K.en
dc.contributor.authorVan Aller, G. S.en
dc.contributor.authorKonstantinidis, A. K.en
dc.contributor.authorLonsdale, J. T.en
dc.contributor.authorJanson, C. A.en
dc.contributor.authorQiu, X.en
dc.contributor.authorBrandt, M.en
dc.contributor.authorKhandekar, S. S.en
dc.contributor.authorSilverman, C.en
dc.contributor.authorHead, M. S.en
dc.date.accessioned2015-11-24T19:15:44Z
dc.date.available2015-11-24T19:15:44Z
dc.identifier.issn0022-2623-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/21552
dc.rightsDefault Licence-
dc.subject3-Oxoacyl-(Acyl-Carrier-Protein) Synthase/antagonists & inhibitors/*chemistryen
dc.subjectCrystallography, X-Rayen
dc.subjectDrug Designen
dc.subjectEnzyme Inhibitors/*chemical synthesis/chemistryen
dc.subjectIndoles/*chemical synthesis/chemistryen
dc.subjectModels, Molecularen
dc.subjectMolecular Structureen
dc.subjectStreptococcus pneumoniae/chemistryen
dc.titleFirst X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modelingen
heal.abstractThe first cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor is reported. The inhibitor was obtained by rational modification of a high throughput screening lead with the aid of a S. pneumoniae FabH homology model. This homology model was used to design analogues that would have both high affinity for the enzyme and appropriate aqueous solubility to facilitate cocrystallization studies.en
heal.accesscampus-
heal.fullTextAvailabilityTRUE-
heal.identifier.primary10.1021/jm025571b-
heal.identifier.secondaryhttp://www.ncbi.nlm.nih.gov/pubmed/12502353-
heal.identifier.secondaryhttp://pubs.acs.org/doi/pdfplus/10.1021/jm025571b-
heal.journalNameJ Med Chemen
heal.journalTypepeer-reviewed-
heal.languageen-
heal.publicationDate2003-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών Υγείας. Τμήμα Ιατρικήςel
heal.typejournalArticle-
heal.type.elΆρθρο Περιοδικούel
heal.type.enJournal articleen

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