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Importance of inter-residue interactions in ligand—receptor binding

  • Milan Senćanski EMAIL logo and Ljiljana Došen-Mićović
Published/Copyright: April 21, 2016
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Abstract

In the present study, the role of inter-residue interactions in ligand binding and the ligand-receptor interactions were examined. Computational chemistry methods of ligand docking and molecular dynamics simulations were used to study the binding of β-funaltrexamine (β-FNA) and N-methyl-β-funaltrexamine (N-methyl-β-FNA) to μ- and κ-opioid receptors and to the μ-receptor with Lys3036.58Glu mutation. It was found that inter-residue interactions Lys2335.39-Glu3036.58 in the mutant receptor and Lys2275.39-Asp2235.35 in the κ-receptor are more likely to prevent covalent bond formation between β-FNA and the receptor than the ligand-receptor interactions. This emphasizes the importance of inter-residue interactions in ligand binding as well as the effects of point-mutations.

Acknowledgements

This work was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia (Contract 173001).

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Received: 2015-8-28
Revised: 2015-11-27
Accepted: 2015-11-27
Published Online: 2016-4-21
Published in Print: 2016-7-1

© 2016 Institute of Chemistry, Slovak Academy of Sciences

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