Baldin S M, Misiura N M, Švedas V K
Belozersky Institute of Physicochemical Biology, Lomonosov Moscow State University, Leninskie gory 1, bldg. 40, Moscow, 119991, Russia.
Faculty of Chemistry, Lomonosov Moscow State University, Leninskie gory 1, bldg. 3, Moscow, 119991 , Russia.
Acta Naturae. 2017 Jan-Mar;9(1):44-51.
L,D-transpeptidase 2 from plays a key role in the formation of the cell wall of a pathogen and catalyzes the cross-linking of growing peptidoglycan chains by non-classical 3-3 bonds, which causes resistance to a broad spectrum of penicillins. Molecular modeling of enzyme interactions with the N- and C-terminal tetrapeptide fragments of growing peptidoglycan chains has been performed for the first time and has allowed us to highlight the peculiarities of their binding at the formation of 3-3 cross-linkages, as well as to build a full-atom model of L,D-transpeptidase 2 for the screening and optimizing of inhibitors' structures.
来自[具体来源未给出]的L,D-转肽酶2在病原体细胞壁的形成中起关键作用，并通过非经典的3-3键催化生长中的肽聚糖链的交联，这导致对广谱青霉素产生抗性。首次对酶与生长中的肽聚糖链的N端和C端四肽片段的相互作用进行了分子建模，这使我们能够突出它们在形成3-3交联时结合的特殊性，并构建L,D-转肽酶2的全原子模型以筛选和优化抑制剂的结构。
