当前位置:
X-MOL 学术
›
Mol. Biol.
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Comparative Computational Modeling of Agonist Binding to the Leukotriene Receptors BLT 1 and BLT 2
Molecular Biology ( IF 1.2 ) Pub Date : 2020-04-30 , DOI: 10.1134/s0026893320020107 G. F. Kurakin , N. P. Lopina , G. E. Bordina
中文翻译:
激动剂与白三烯受体BLT 1和BLT 2结合的比较计算模型
更新日期:2020-04-30
Molecular Biology ( IF 1.2 ) Pub Date : 2020-04-30 , DOI: 10.1134/s0026893320020107 G. F. Kurakin , N. P. Lopina , G. E. Bordina
Abstract—The
leukotriene B4 receptors BLT1 and BLT2 are promising targets for the treatment of allergic and inflammatory diseases. However, no working model of ligand binding to either of these receptors has been developed so far. Under the assumption that homologous receptors bind their ligands in a similar way, computational modeling of agonist binding to BLT1 and BLT2 was performed using fully flexible docking in Galaxy7TM. For both receptors, the carboxyl group of the ligand forms a salt bridge with an arginine residue, while the tail hydroxyl groups form hydrogen bonds with three amino acid residues. The differential specificity of ligands to BLT1 and BLT2 is explained by the replacement of histidine with tyrosine. In BLT1, the histidine residue binds the 5-OH group of the ligand, while the tyrosine residue in BLT2 repels it. The presented models are in agreement with experimental data and may be useful for developing new BLT1- and BLT2-targeted drugs.中文翻译:
激动剂与白三烯受体BLT 1和BLT 2结合的比较计算模型