Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor
Discovery and structure-activity relationship studies of irreversible benzisothiazolinone-based inhibitors against Staphylococcus aureus sortase A transpeptidase.
MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSIRDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic
torsion angle dynamics, simulated annealing
1.6 mM [U-100% 13C; U-100% 15N] sortase A-1, 2.4 mM N-(adamantan-1-yl)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-acetamide-2, 5.0 % [U-100% 2H] D2O-3, 2.4 % [U-100% 2H] DMSO-4, 20 mM [U-100% 2H] sodium acetate-5, 50 mM sodium chloride-6, 10 mM calcium chloride-7, 95% H2O/5% D2O
Brunger, Adams, Clore, Gros, Nilges and Read
HYDROLASE/HYDROLASE INHIBITOR, HYDROLASE-HYDROLASE INHIBITOR complex
QAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKG SMVYFKVGNETRKYKMTSIRDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK