Targeting Shikimate Kinase Pathway of Acinetobacter baumannii: A Structure-Based Computational Approach to Identify Antibacterial Compounds

Table 3

Binding affinity, estimated ΔG, and hydrogen bonds of the selected drug-like molecules and shikimate kinase.

Drug	Binding affinity (kcal/mol)	Estimated ΔG(kcal/mol)	Full fitness (kcal/mol)	Hydrogen bonds	Amino acid number
CHEMBL2107005	−11.5	−7.27	−1057.43	3	ARG130, PRO142
CHEMBL304266	−13.6	−7	−1051.73	3	THR128, LEU125, THR128
CHEMBL304818	−12.0	−7.52	−1105.7	1	ARG130
CHEMBL2107131	−12.0	−7.45	−1090.95	5	ASN133, ASP48, GLU54, ARG134
CHEMBL2107774	−11.8	−7.29	−1069.97	6	ARG130, ASP131, THR128, GLN138, ARG130
CHEMBL2220486	−14.2	−7.97	−822.22	5	THR128, ARG130, GLN138, GLN138,GLN138
CHEMBL309962	−12.3	−7.17	−1123.03	2	LYS88
CHEMBL1516410	−11.2	−8.14	−1096.97	6	ALA29, GLY30, LYS31, LYS31, ARG134, ARG134
CHEMBL471498	−11.2	−7.76	−1132.53	1	ARG130
CHEMBL161702	−11.4	−7.99	−1098.73	7	ARG130,GLU140, ARG130, GLN138, PRO142, ARG130,
CHEMBL2104660	−12.2	−7.92	−1097.45	1	ARG130
CHEMBL491510	−12.8	−7.51	−1103.68	8	ARG130, GLN138, LEU125, LEU137,ARG130, ARG130, ARG130
CHEMBL2104358	−16.8	−7.54	−1071	2	ARG74, ASN133
CHEMBL54440	−13.4	−7.16	−1130	2	GLN138, GLN138
CHEMBL1200374	−13.6	−6.93	−1059.06	2	ARG74, ASN133
CHEMBL3039507	−13.5	−7.51	−1015.5	3	LEU137, THR128, LEU125
CHEMBL1697842	−11.4	−7.12	−1097.55	1	THR128
CHEMBL1237119	−13.1	−8.42	−1084.84	1	ARG130
CHEMBL223228	−11.2	−6.55	−863.54	1	ASN133
CHEMBL1508	−12.9	−7.08	−1049.61	1	THR128
CHEMBL1908332	−14.3	−7.22	−1136.95	1	GLN138
CHEMBL783	−11.3	−7.44	−1095.06	0	N/A
CHEMBL1614644	−11.7	−7.67	−1075.44	3	PHE65, GLU66
CHEMBL3916717	−12.9	−8.97	−942.4	3	GLN138, GLN138, GLN138
CHEMBL370753	−14.3	−7.88	−1006.83	3	VAL139, VAL139, GLN138
CHEMBL1444	−11.2	−7.75	−1071.86	3	ASP131, GLN138, ARG130
CHEMBL2018096	−13.3	−8.14	−1008.49	6	THR128, VAL139, GLN138, LEU137, GLN138, ARG130
CHEMBL4594348	−11.5	−7.11	−1048.77	6	GLN138, ASP131, THR128, ARG130, ARG130
CHEMBL204656	−13.9	−7.7	−1063.36	2	LEU137, TYR129
CHEMBL518924	−11.5	−6.77	−1023.67	7	ASN133, ARG134, ARG134, GLY28, ARG127, THR32
CHEMBL2347655	−13.0	−7.96	−1051	6	ARG134, ARG134, ARG134, ARG134, GLY30, ASP50
CHEMBL70663	−11.1	−7.73	−1134.36	1	LEU137
CHEMBL1237	−13.0	−8.16	−1046.73	4	GLY28, LYS31, ARG130
CHEMBL286738	−11.8	−7.23	−1141.99	9	GLY28, ALA29, GLY30, LYS31, LYS31, LYS31, THR32, ARG34, ARG34
CHEMBL385517	−13.3	−7.19	−830.74	3	ALA89, GLU16, ARG111
CHEMBL2042273	−11.5	−7.77	−1040.65	3	VAL139, VAL139, GLN138
Doxycycline	−6.9	−7.1	−1066.59	4	ALA89, GLU16, LEU18, LYS88, ARG111