Data for the homology modelling of the red pigment-concentrating hormone receptor (Dappu-RPCHR) of the crustacean Daphnia pulex, and docking of its cognate agonist (Dappu-RPCH)

Graham E Jackson; Elumalai Pavadai; Gerd Gäde; Zaheer Timol; Niels H Andersen

doi:10.1016/j.dib.2017.10.045

Data for the homology modelling of the red pigment-concentrating hormone receptor (Dappu-RPCHR) of the crustacean Daphnia pulex, and docking of its cognate agonist (Dappu-RPCH)

Data Brief. 2017 Oct 24:15:941-947. doi: 10.1016/j.dib.2017.10.045. eCollection 2017 Dec.

Authors

Graham E Jackson¹, Elumalai Pavadai¹, Gerd Gäde², Zaheer Timol¹, Niels H Andersen³

Affiliations

¹ Department of Chemistry, University of Cape Town, Private Bag, Rondebosch, Cape Town 7701, South Africa.
² Biological Sciences, University of Cape Town, Private Bag, Rondebosch, Cape Town 7701, South Africa.
³ Chemistry Department, University of Washington, Seattle, WA 98195, United States.

Abstract

The data presented in this article are related to the publication "Interaction of the red pigment-concentrating hormone of the crustacean Daphnia pulex, with its cognate receptor, Dappu-RPCHR: A nuclear magnetic resonance and modeling study" (Jackson et al., 2017) [1]. This article contains the data for homology modeling of the red pigment-concentrating hormone (RPCH) receptor of the water flea, Daphnia pulex (Dappu-RPCHR), which was constructed from its primary sequence. This is the first 3D model of a crustacean G-protein coupled receptor. Docking of the agonist, pGlu-Val-Asn-Phe-Ser-Thr-Ser-Trp amide (Dappu-RPCH), was used to find a binding pocket on the receptor and compared to the binding pocket of the adipokinetic hormone (AKH) receptor from the malaria mosquito. Data for the receptor, with and without loop refinement, together with the docked agonist, are presented.

Keywords: Daphnia pulex; Homology modeling; Molecular docking; Red pigment-concentrating hormone.