Fig. 6

Structure confirmation of new halogenated derivatives and their molecular docking into the target TrpRS. (A) Key HMBC (blue arrows) and 1H -1H COSY (red thick bonds) correlations of 5-F-CM, 5-F-NCM, 7-F-NCM, 6-Cl-NCM and 7-Cl-NCM. (B) Docking of chuangxinmycin derivatives made in this study into a chuangxinmycin-bound crystal structure of TrpRS from Bacillus stearothermophilus (PDB: 7CKI). Docked molecules (magenta) are compared with active site-bound chuangxinmycin (white) from the crystal structure