G protein-coupled receptors are the most abundant mediators of both human signalling processes and therapeutic effects. Herein, we report GPCRome-wide homology models of unprecedented quality, and roughly 150 000 GPCR ligands with data on biological activities and commercial availability. Based on the strategy of ‘Less model – more Xtal’, each model exploits both a main template and alternative local templates. This achieved higher similarity to new structures than any of the existing resources, and refined crystal structures with missing or distorted regions. Models are provided for inactive, intermediate and active states—except for classes C and F that so far only have inactive templates. The ligand database has separate browsers for: (i) target selection by receptor, family or class, (ii) ligand filtering based on cross-experiment activities (min, max and mean) or chemical properties, (iii) ligand source data and (iv) commercial availability. SMILES structures and activity spreadsheets can be downloaded for further processing. Furthermore, three recent landmark publications on GPCR drugs, G protein selectivity and genetic variants have been accompanied with resources that now let readers view and analyse the findings themselves in GPCRdb. Altogether, this update will enable scientific investigation for the wider GPCR community. GPCRdb is available at http://www.gpcrdb.org.

中文翻译：

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2018年GPCRdb：添加GPCR结构模型和配体

G 蛋白偶联受体是人类信号传导过程和治疗效果中最丰富的介质。在此，我们报告了前所未有的质量的 GPCRome 全同源模型，以及大约 150 000 个 GPCR 配体以及生物活性和商业可用性数据。基于“少模型-多Xtal”的策略，每个模型都利用主模板和替代本地模板。与任何现有资源相比，这实现了与新结构更高的相似性，并改善了缺失或扭曲区域的晶体结构。提供了非活动、中间和活动状态的模型，但 C 类和 F 类除外，迄今为止只有非活动模板。配体数据库具有单独的浏览器，用于：（i）按受体、家族或类别进行靶标选择，（ii）基于交叉实验活动（最小、最大和平均值）或化学性质的配体过滤，（iii）配体源数据和（ iv) 商业可用性。可以下载 SMILES 结构和活动电子表格以进行进一步处理。此外，最近关于 GPCR 药物、G 蛋白选择性和遗传变异的三篇具有里程碑意义的出版物附带了资源，现在读者可以在 GPCRdb 中查看和分析这些发现。总而言之，此更新将使更广泛的 GPCR 社区能够进行科学研究。GPCRdb 可从http://www.gpcrdb.org获取。