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

Table 4

Average values of simulated ligand-protein complexes at 100 nanoseconds.

Characteristics	CHEMBL1237	CHEMBL1237119	CHEMBL2018096	CHEMBL39167178	Doxycycline
RMSD (nm)	0.2927	0.3728	0.3282	0.3549	0.2850
RMSF (nm)	0.18	0.19	0.18	0.17	0.18
Rg (nm)	1.5911	1.5756	1.6203	1.5864	1.6143
SASA (nm^2)	89.8092	87.5786	94.8024	90.6241	93.3669
H-bonds	142	139	137	134	139

The values represent average of each of the features of root mean square deviation (RMSD), root mean square fluctuation (RMSF), the radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bonds (H-bonds).