甲壳类动物红色素聚集激素受体（Dappu-RPCHR）的同源建模数据及其同源激动剂（Dappu-RPCH）的对接。

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

Department of Chemistry, University of Cape Town, Private Bag, Rondebosch, Cape Town 7701, South Africa.

Biological Sciences, University of Cape Town, Private Bag, Rondebosch, Cape Town 7701, South Africa.

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

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, (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.

本文所呈现的数据与论文《水蚤红色素浓缩激素与其同源受体Dappu-RPCHR的相互作用：核磁共振与建模研究》（Jackson等人，2017年）[1]相关。本文包含了基于水蚤红色素浓缩激素（RPCH）受体（Dappu-RPCHR）的一级序列构建的同源建模数据。这是甲壳类G蛋白偶联受体的首个三维模型。使用激动剂pGlu-Val-Asn-Phe-Ser-Thr-Ser-Trp酰胺（Dappu-RPCH）进行对接，以在受体上找到一个结合口袋，并与疟蚊脂肪动激素（AKH）受体的结合口袋进行比较。文中呈现了受体在有无环优化情况下的数据以及对接后的激动剂数据。