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Article: Elucidation of the Solution Conformations of Loloatin C by NMR Spectroscopy and Molecular Simulation

TitleElucidation of the Solution Conformations of Loloatin C by NMR Spectroscopy and Molecular Simulation
Authors
KeywordsConformation analysis
Cyclic peptides
Molecular modelling
NMR spectroscopy
Issue Date2003
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.eurjoc.org
Citation
European Journal Of Organic Chemistry, 2003 n. 1, p. 31-37 How to Cite?
AbstractNMR experiments combined with molecular simulation with X-PLOR have been employed to determine the solution conformation of the cyclic decapeptide loloatin C in three different solutions. In DMSO, the molecule possesses a hydrophobic aromatic "wall" consisting of Trp 6 and Phe 7, and a type I β-turn structure involving Val 1, Trp 10, Asp 9 and Asn 8 with a hydrophobic head at Val 1/Trp 10 and a hydrophilic tail at Asp 9 and Asn 8; another type II' β-turn was also located between Leu 3, Tyr 4, Pro 5, and Trp 6. In 70/ 30 [D 3]TFE/H 2O, however, loloatin C possesses a dumbbell structure with all the hydrophobic side chains projecting upward on one side, forming a hydrophobic surface, and the hydrophilic side chains projecting to the other side, together with most of carbonyl oxygen atoms, thereby forming a hydrophilic surface. However, in 30:70 [D 3]TFE/H 2O, loloatin C possesses an inverse γ-turn incorporating Tyr 4, Pro 5, and Trp 6, a hydrophobic zone involving the side chains of Leu 3, Trp 6, Trp 10, and Phe 7 and a hydrophilic tail involving the hydrophilic side chains of Orn 2, Asn 8, and Asp 9. The amphiphilicity of the dumbbell structure in 70/30 [D 3]TFE/H 2O is of interest in relation to the antibiotic activity of loloatin C. © Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004.
Persistent Identifierhttp://hdl.handle.net/10722/69763
ISSN
2015 Impact Factor: 3.068
2015 SCImago Journal Rankings: 1.245
References

 

DC FieldValueLanguage
dc.contributor.authorChen, Hen_HK
dc.contributor.authorHaynes, RKen_HK
dc.contributor.authorScherkenbeck, Jen_HK
dc.contributor.authorSze, KHen_HK
dc.contributor.authorZhu, Gen_HK
dc.date.accessioned2010-09-06T06:16:37Z-
dc.date.available2010-09-06T06:16:37Z-
dc.date.issued2003en_HK
dc.identifier.citationEuropean Journal Of Organic Chemistry, 2003 n. 1, p. 31-37en_HK
dc.identifier.issn1434-193Xen_HK
dc.identifier.urihttp://hdl.handle.net/10722/69763-
dc.description.abstractNMR experiments combined with molecular simulation with X-PLOR have been employed to determine the solution conformation of the cyclic decapeptide loloatin C in three different solutions. In DMSO, the molecule possesses a hydrophobic aromatic "wall" consisting of Trp 6 and Phe 7, and a type I β-turn structure involving Val 1, Trp 10, Asp 9 and Asn 8 with a hydrophobic head at Val 1/Trp 10 and a hydrophilic tail at Asp 9 and Asn 8; another type II' β-turn was also located between Leu 3, Tyr 4, Pro 5, and Trp 6. In 70/ 30 [D 3]TFE/H 2O, however, loloatin C possesses a dumbbell structure with all the hydrophobic side chains projecting upward on one side, forming a hydrophobic surface, and the hydrophilic side chains projecting to the other side, together with most of carbonyl oxygen atoms, thereby forming a hydrophilic surface. However, in 30:70 [D 3]TFE/H 2O, loloatin C possesses an inverse γ-turn incorporating Tyr 4, Pro 5, and Trp 6, a hydrophobic zone involving the side chains of Leu 3, Trp 6, Trp 10, and Phe 7 and a hydrophilic tail involving the hydrophilic side chains of Orn 2, Asn 8, and Asp 9. The amphiphilicity of the dumbbell structure in 70/30 [D 3]TFE/H 2O is of interest in relation to the antibiotic activity of loloatin C. © Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004.en_HK
dc.languageengen_HK
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.eurjoc.orgen_HK
dc.relation.ispartofEuropean Journal of Organic Chemistryen_HK
dc.subjectConformation analysisen_HK
dc.subjectCyclic peptidesen_HK
dc.subjectMolecular modellingen_HK
dc.subjectNMR spectroscopyen_HK
dc.titleElucidation of the Solution Conformations of Loloatin C by NMR Spectroscopy and Molecular Simulationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1434-193X&volume=2004&spage=31&epage=37&date=2003&atitle=Elucidation+of+the+solution+conformations+of+loloatin+C+by+NMR+spectroscopy+and+molecular+simulationen_HK
dc.identifier.emailSze, KH:khsze@hku.hken_HK
dc.identifier.authoritySze, KH=rp00785en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-84884418155en_HK
dc.identifier.hkuros92204en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0346393980&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.issue1en_HK
dc.identifier.spage31en_HK
dc.identifier.epage37en_HK
dc.publisher.placeGermanyen_HK
dc.identifier.scopusauthoridChen, H=7501612294en_HK
dc.identifier.scopusauthoridHaynes, RK=7202566460en_HK
dc.identifier.scopusauthoridScherkenbeck, J=6701424075en_HK
dc.identifier.scopusauthoridSze, KH=7006735061en_HK
dc.identifier.scopusauthoridZhu, G=7402633110en_HK

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