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The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation

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Abstract

Elucidating structural determinants in the functional regions of toxins can provide useful knowledge for designing novel analgesic peptides. Glycine residues at the C-terminal region of the neurotoxin BmK AGP-SYPU2 from the scorpion Buthus martensii Karsch (BmK) have been shown to be crucial to its analgesic activity. However, there has been no research on the structure–function relationship between the C-terminal segment of this toxin and its analgesic activity. To address this issue, we performed three MD simulations: one on the native structure and the other two on mutants of that structure. Results of these calculations suggest that the existence of glycine residues at the C-terminal segment stabilizes the protruding topology of the NC domain, which is considered an important determinant of the analgesic activity of BmK AGP-SYPU2.

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Acknowledgments

This work was supported by the Doctor Startup Fund of Liaoning Province (20101111), the National Natural Science Foundation of China (21103113), and the National Science Foundation for Postdoctoral Scientists of China (2011M500577). The authors would like to thank Dr. David A. Case for kindly providing us with free software packages.

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Authors and Affiliations

  1. School of Life Science and Bio-pharmaceutics, Shenyang Pharmaceutical University, Shenyang, Liaoning Province, 110016, People’s Republic of China

    Yong-Shan Zhao, Rong Zhang, Yang Xu, Yong Cui, Yan-Feng Liu, Yong-Bo Song & Jing-Hai Zhang

  2. State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China

    Hong-Xing Zhang

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  1. Yong-Shan Zhao
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Correspondence to Jing-Hai Zhang.

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Zhao, YS., Zhang, R., Xu, Y. et al. The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation. J Mol Model 19, 1295–1299 (2013). https://doi.org/10.1007/s00894-012-1666-y

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  • DOI: https://doi.org/10.1007/s00894-012-1666-y

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