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Int J Biol Macromol. 2017 Aug;101:241-253. doi: 10.1016/j.ijbiomac.2017.03.102. Epub 2017 Mar 20.

Characterization, molecular docking, dynamics simulation and metadynamics of kisspeptin receptor with kisspeptin.

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Department of Fisheries Biology, College of Fisheries Shirgaon, Rantagiri, Maharashtra, India. Electronic address:
Innovative Informatica Technologies, Mayurinagar, Miyapur, Hyderabad, 500 049, India.
Division of Fish Genetics and Biotechnology, Central Institute of Fisheries Education, Mumbai-61, India.
Central Inland Fisheries Research Institute, Regional Centre, Guwahati, Assam, 781 006, India.
Division of Fish Genetics and Biotechnology, Central Institute of Freshwater Aquaculture, Odisha, 751 002, India.


We report molecular characterization of the kisspeptin receptor (kiss1r), an essential gatekeeper for reproduction and onset of puberty in vertebrates. The full-length cDNA sequence of kiss1r is 1786bp which consist of 5' UTR (untranslated region) 261bp, 3' UTR of 424bp and open reading frame of 1101 encoding a putative protein of 366 amino acids. Basal tissue expression pattern of kiss1r mRNA revealed that it is mainly expressed in the brain and testis. We also report the structure of the kiss1r, along with plausible activation mechanism of this receptor by kisspeptin using computational modelling and dynamic simulation approach of multiple 100ns of timescale. A present modelling and simulations studies shed light on the molecular level of interaction, suggesting that direct hydrogen bonds between ASN4, SER5, GLY7, ARG9 and PHE10 of kisspeptin and TRP7, ASN8, GLU11, ILE17, ASN19 and TYR183 of kiss1r could be crucial role players in initial binding of receptor and the kisspeptin towards allosteric modulatory effects of kisspeptin on the receptor. To the best our knowledge, this is the first report on computational modelling and molecular dynamic simulations of kiss1r in animals shedding light on its possible mode of activation.


Docking; Homology modelling; Kisspeptin receptor; Molecular dynamics; ORF

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