Table 7.

The top binding affinity of compounds to E. coli TrpRS and S. aureus TrpRS, the computed inhibition constant and the mean binding affinities of compounds’ conformations in the 2 Å cluster.

Compound	1I6K_P67592 (S. aureus)				PDB 5V0I (E. coli)
	BA (kcal/mol)	Ki (nM)	2 Å cluster		BA (kcal/mol)	Ki (nM)	2 Å cluster
			No. conf	Mean BA (kcal/mol)			No. conf	Mean BA (kcal/mol)
2	−5.13	173642.86	16	−4.88	−5.09	185770.75	25	−8.20
3a	−7.96	1462.98	21	−7.72	−8.15	1061.61	22	−7.88
3b	−8.11	1135.76	21	−7.92	−8.12	1116.75	14	−7.87
3c	−9.33	144.88	42	−8.96	−7.56	2873.70	7	−7.25
3d	−9.15	196.32	33	−9.10	−8.9	299.37	12	−8.42
3e	−8.94	279.83	31	−8.61	−8.89	304.47	2	−8.87
3f	−7.77	2016.09	39	−7.66	−8.42	673.06	35	−8.32
3g	−7.63	2553.47	5	−7.56	−8.19	992.31	36	−8.04
3h	−7.62	2596.94	10	−7.56	−7.86	1731.96	43	−7.81
5	−6.1	33778.23	47	−5.96	−6.79	10540.46	50	−6.77
6a	−8.59	505.17	23	−8.50	−9.79	66.65	18	−9.41
6b	−8.97	266.01	21	−8.68	−9.82	63.36	13	−9.37
6c	−10.11	38.84	28	−9.99	−8.86	320.28	10	−8.75
6d	−10.57	17.87	48	−10.41	−9.33	144.88	14	−9.11
6e	−10.34	26.34	35	−10.20	−10.31	27.71	3	−10.17
8	−7.88	1674.47	50	−7.83	−8.58	513.77	46	−8.46
9a	−10.51	19.77	33	−10.22	−11.12	7.06	32	−10.77
9b	−10.82	11.72	21	−10.48	−11.84	2.09	22	−11.32
9c	−11.24	5.77	22	−10.87	−10.87	10.77	2	−10.48
9d	−11.36	4.71	40	−10.97	−10.82	11.72	1	−10.82
9e	−12.1	1.35	37	−11.55	−12.2	1.14	3	−11.95
10	−5.73	63074.05	17	−5.71	−6.48	17786.60	47	−6.45
11	−4.34	658771.95	48	−4.33	−4.37	626245.74	35	−4.36
Indolmycin	−7.67	2386.77	5	−7.48	−8.65	456.52	25	−8.20

Bold values: The best binding affinities (higher than those of the reference compound).

BA: binding affinity (expressed in kcal/mol); No. conf: number of conformations; K _i: inhibition constant.