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Fig. 4 | BMC Chemistry

Fig. 4

From: Design, computational studies, synthesis and in vitro antimicrobial evaluation of benzimidazole based thio-oxadiazole and thio-thiadiazole analogues

Fig. 4

Docking results of some of the designed compounds in the aminoacylation active site of Th. thermophilus PheRS [pdb: 1JJC] [32]. The Phe-AMP (orange colour) was placed to compare the binding mode of the natural substrate and the designed compound. The illustrated designed compounds are A 5a (green colour), B 6a (pink colour), C 6b (light blue colour), D 8d (violet colour) and E 8b (blue colour). Some key residues in the active site are shown: Phe216 stabilises the adenine of Phe-AMP in the ATP binding site, Arg204 and Arg312 are responsible for hydrophilic interactions of AMP in the ATP binding pocket, and Phe258 and Phe260 stabilise the phenyl ring of the phenylalanine in the binding pocket with π-π stacking

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