Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug
Targeting Bacterial Sortase A with Covalent Inhibitors: 27 New Starting Points for Structure-Based Hit-to-Lead Optimization.
MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSIRDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
Staphylococcus aureus subsp. aureus NCTC 8325
3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic
1.6 mM [U-13C; U-15N] Sortase A protein, 3.2 mM 3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one, 20 mM sodium acetate, 50 mM sodium chloride, 10 mM calcium chloride, 95% H2O/5% D2O
Brunger, Adams, Clore, Gros, Nilges and Read
Inhibitor, Covalent complex, Prodrug, HYDROLASE
QAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKG SMVYFKVGNETRKYKMTSIRDVKPTDVGVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK