Division of Medicinal Chemistry, Faculty of Sciences, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS) , VU University Amsterdam , 1081HZ Amsterdam , The Netherlands.
Department of Medicinal Chemistry, Institute of Pharmacology , Polish Academy of Sciences , Smętna 12 , PL31-343 Kraków , Poland.
J Med Chem. 2019 Apr 25;62(8):3784-3839. doi: 10.1021/acs.jmedchem.8b00836. Epub 2018 Nov 27.
The aminergic family of G protein-coupled receptors (GPCRs) plays an important role in various diseases and represents a major drug discovery target class. Structure determination of all major aminergic subfamilies has enabled structure-based ligand design for these receptors. Site-directed mutagenesis data provides an invaluable complementary source of information for elucidating the structural determinants of binding of different ligand chemotypes. The current study provides a comparative analysis of 6692 mutation data points on 34 aminergic GPCR subtypes, covering the chemical space of 540 unique ligands from mutagenesis experiments and information from experimentally determined structures of 52 distinct aminergic receptor-ligand complexes. The integrated analysis enables detailed investigation of structural receptor-ligand interactions and assessment of the transferability of combined binding mode and mutation data across ligand chemotypes and receptor subtypes. An overview is provided of the possibilities and limitations of using mutation data to guide the design of novel aminergic receptor ligands.
胺能家族 G 蛋白偶联受体(GPCR)在各种疾病中发挥着重要作用,是主要的药物发现靶标类群之一。所有主要胺能亚家族的结构测定使这些受体的基于结构的配体设计成为可能。定点突变数据为阐明不同配体化学型结合的结构决定因素提供了宝贵的补充信息来源。本研究对 34 种胺能 GPCR 亚型的 6692 个突变数据点进行了比较分析,涵盖了 540 种独特配体的诱变实验化学空间和 52 种不同胺能受体-配体复合物的实验确定结构信息。综合分析能够详细研究结构受体-配体相互作用,并评估结合模式和突变数据在配体化学型和受体亚型之间的可传递性。本文概述了使用突变数据指导新型胺能受体配体设计的可能性和局限性。