Li Youyong, Goddard William A
Materials and Process Simulation Center (MC 139-74), California Institute of Technology, Pasadena, CA 91125, USA.
Pac Symp Biocomput. 2008:344-53.
G protein-coupled receptors (GPCRs) mediate the senses of vision, smell, taste, and pain. They are also involved in cell recognition and communication processes, making them a prominent superfamily for drug targets. Unfortunately, the atomic-level structure is available from experiment only for bovine rhodopsin. We report here improvements in methods (MembStruk and HierDock) for predicting the structures of GPCRs, including bound ligands, with applications to prostanoid and Urotensin GPCRs. We find that the predicted binding sites are consistent with available mutation and SAR data, suggesting that the predicted structures are sufficiently accurate for drug design applications.
G蛋白偶联受体（GPCRs）介导视觉、嗅觉、味觉和痛觉。它们还参与细胞识别和通讯过程，使其成为药物靶点的一个重要超家族。不幸的是，仅通过实验获得了牛视紫红质的原子水平结构。我们在此报告了用于预测GPCRs结构（包括结合配体）的方法（MembStruk和HierDock）的改进，并将其应用于前列腺素和尾加压素GPCRs。我们发现预测的结合位点与现有的突变和SAR数据一致，这表明预测的结构对于药物设计应用来说足够准确。
