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Anopheles gambiae, Anoga-HrTH hormone, free and bound structure: A nuclear magnetic resonance experiment
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
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2013 (English)In: Peptides, ISSN 0196-9781, E-ISSN 1873-5169, Vol. 41, 94-100 p.Article in journal (Refereed) Published
Abstract [en]

The spread of malaria by the female mosquito, Anopheles gambiae, is dependent, amongst other things, on its ability to fly. This in turn, is dependent on the adipokinetic hormone, Anoga-HrTH (pGlu-Leu-Thr-Phe-Thr-Pro-Ala-Trp-NH2). No crystal structure of this important neuropeptide is available and hence NMR restrained molecular dynamics was used to investigate its conformational space in aqueous solution and when bound to a membrane surface. The results showed that Anoga-HrTH has an almost cyclic conformation that is stabilized by a hydrogen bond between the C-terminus and Thr3. Upon docking of the agonist to its receptor, this H-bond is broken and the molecule adopts a more extended structure. Preliminary AKHR docking calculations give the free energy of binding to be -47.30 kJ/mol. There is a close correspondence between the structure of the docked ligand and literature structure-activity studies. Information about the 3D structure and binding mode of Anoga-HrTH to its receptor is vital for the design of suitable mimetics which can act as insecticides. 

Place, publisher, year, edition, pages
2013. Vol. 41, 94-100 p.
Keyword [en]
Anopheles gambiae, Anoga-HrTH, Molecular dynamics, GROMACS, AUTODOCK
National Category
Biological Sciences
URN: urn:nbn:se:uu:diva-205349DOI: 10.1016/j.peptides.2013.01.008ISI: 000320849800014OAI: oai:DiVA.org:uu-205349DiVA: diva2:641416
Available from: 2013-08-16 Created: 2013-08-16 Last updated: 2013-08-16Bibliographically approved

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van der Spoel, David
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