Division of Biochemistry, Indian Veterinary Research Institute, Izatnagar 243122, India.
Exp Mol Pathol. 2012 Feb;92(1):7-12. doi: 10.1016/j.yexmp.2011.09.018. Epub 2011 Oct 8.
Dectin-1, is a type II transmembrane receptor protein which contains a single extracellular CTLD (C-type lectin domain), stalk, transmembrane domain and an ITAM (immunoreceptor tyrosine-based activation motifs) in its cytoplasmic tail. Dectin-1 has the ability to recognize fungal β-glucans, which are carbohydrate PAMPs found predominantly in fungal cell walls. The recognition of fungal β-glucans by Dectin-1 helps in a variety of cellular responses, like host protection, such as fungal uptake and killing, and the production of inflammatory cytokines and chemokines. In this study we predicted the 3D (three dimensional) structure of Dectin-1 receptor based on homology modeling using MODELLER 9v8 software. The TMHMM server was used for the prediction of transmembrane helices. DALI, PROFUNC, Q-Site Finder, PINTS servers and PASS software used for the prediction of functional sites in the modeled Dectin-1 receptor. The docking investigation of Dectin-1 receptor with β-glucan suggests that ASP150, ASP113, GLY106, and GLU196 amino acids are the catalytic residues which form a shallow groove in the protein surface and bind to ligand β-glucan. We hope that this work will help in in-silico screening, structure-based design, and in understanding the structural basis of ligand binding to the Dectin-1 receptor.
Dectin-1 是一种 II 型跨膜受体蛋白，其胞外区含有一个单一的 CTLD（C 型凝集素结构域）、茎部、跨膜区和胞质尾部的 ITAM（免疫受体酪氨酸激活基序）。Dectin-1 能够识别真菌β-葡聚糖，这是一种主要存在于真菌细胞壁中的碳水化合物 PAMP。Dectin-1 对真菌β-葡聚糖的识别有助于多种细胞反应，如宿主保护，如真菌摄取和杀伤，以及炎症细胞因子和趋化因子的产生。在这项研究中，我们使用 MODELLER 9v8 软件基于同源建模预测了 Dectin-1 受体的 3D（三维）结构。TMHMM 服务器用于预测跨膜螺旋。DALI、PROFUNC、Q-Site Finder、PINTS 服务器和 PASS 软件用于预测建模的 Dectin-1 受体中的功能位点。Dectin-1 受体与β-葡聚糖的对接研究表明，ASP150、ASP113、GLY106 和 GLU196 氨基酸是催化残基，它们在蛋白质表面形成一个浅沟，并与配体β-葡聚糖结合。我们希望这项工作将有助于计算机筛选、基于结构的设计，并理解配体与 Dectin-1 受体结合的结构基础。
