In Silico Analysis on the Interaction of Haloacid Dehalogenase from Bacillus cereus IndB1 with 2-Chloroalkanoic Acid Substrates

Table 5

Docking energy average of 2-chloroalkanoic acids in the active site of Bcfd1.

No	Ligand	Code	Affinity (kkal/mol)	RMSD (Å)	Pose
1	Monochloroacetic acid	MCA	−3.6	0–0.03	Mode 1
2	L-2-chloropropionic acid	L2CP	−4.1	0	Mode 1
3	D-2-chloropropionic acid	D2CP	−4.1	0	Mode 1
4	L-2-chlorobutanoic acid	L2CB	−4.2	0–0.04	Mode 4
5	D-2-chlorobutanoic acid	D2CB	−4.3	0.03–0.04	Mode 5
6	L-2-chloropentanoic acid	L2CPn	−4.4	0.02–0.06	Mode 3
7	D-2-chloropentanoic acid	D2CPn	−4.5	0,01–0,04	Mode 4
8	L-2-chlorohexanoic acid	L2CH	−4.6	0.05–0.09	Mode 4
9	D-2-chlorohexanoic acid	D2CH	−4.7	0.02–0.14	Mode 4