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Int. J. Mol. Sci. 2017, 18(9), 1832; doi:10.3390/ijms18091832

Understanding Insulin Endocrinology in Decapod Crustacea: Molecular Modelling Characterization of an Insulin-Binding Protein and Insulin-Like Peptides in the Eastern Spiny Lobster, Sagmariasus verreauxi

1
GenEcology Research Centre, Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast, 4 Locked Bag, Maroochydore, Queensland 4556, Australia
2
School of Mathematical Sciences, Queensland University of Technology, 2 George Street, Brisbane, Queensland 4000, Australia
3
School of Biomedical Sciences, Curtin Health Innovation Research Institute and Curtin Institute for Computation, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia
4
Fisheries and Aquaculture Centre, Institute for Marine and Antarctic Studies (IMAS), University of Tasmania, Private Bag 49, Hobart, Tasmania 7001, Australia
*
Authors to whom correspondence should be addressed.
Received: 24 July 2017 / Revised: 18 August 2017 / Accepted: 19 August 2017 / Published: 23 August 2017
(This article belongs to the Special Issue Special Protein Molecules Computational Identification)
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Abstract

The insulin signalling system is one of the most conserved endocrine systems of Animalia from mollusc to man. In decapod Crustacea, such as the Eastern spiny lobster, Sagmariasus verreauxi (Sv) and the red-claw crayfish, Cherax quadricarinatus (Cq), insulin endocrinology governs male sexual differentiation through the action of a male-specific, insulin-like androgenic gland peptide (IAG). To understand the bioactivity of IAG it is necessary to consider its bio-regulators such as the insulin-like growth factor binding protein (IGFBP). This work has employed various molecular modelling approaches to represent S. verreauxi IGFBP and IAG, along with additional Sv-ILP ligands, in order to characterise their binding interactions. Firstly, we present Sv- and Cq-ILP2: neuroendocrine factors that share closest homology with Drosophila ILP8 (Dilp8). We then describe the binding interaction of the N-terminal domain of Sv-IGFBP and each ILP through a synergy of computational analyses. In-depth interaction mapping and computational alanine scanning of IGFBP_N’ highlight the conserved involvement of the hotspot residues Q67, G70, D71, S72, G91, G92, T93 and D94. The significance of the negatively charged residues D71 and D94 was then further exemplified by structural electrostatics. The functional importance of the negative surface charge of IGFBP is exemplified in the complementary electropositive charge on the reciprocal binding interface of all three ILP ligands. When examined, this electrostatic complementarity is the inverse of vertebrate homologues; such physicochemical divergences elucidate towards ligand-binding specificity between Phyla. View Full-Text
Keywords: insulin-like growth factor binding protein (IGFBP); insulin-like androgenic gland peptide (IAG); insulin-like peptides (ILP1; ILP2); molecular modelling; binding interaction; alanine scanning; hotspot residue; electrostatics; decapod insulin-like growth factor binding protein (IGFBP); insulin-like androgenic gland peptide (IAG); insulin-like peptides (ILP1; ILP2); molecular modelling; binding interaction; alanine scanning; hotspot residue; electrostatics; decapod
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Chandler, J.C.; Gandhi, N.S.; Mancera, R.L.; Smith, G.; Elizur, A.; Ventura, T. Understanding Insulin Endocrinology in Decapod Crustacea: Molecular Modelling Characterization of an Insulin-Binding Protein and Insulin-Like Peptides in the Eastern Spiny Lobster, Sagmariasus verreauxi. Int. J. Mol. Sci. 2017, 18, 1832.

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