Table 1.

The molecular interactions between compounds and the active site residues of isethionate sulfite-lyase.

Compound	Name	Docking Score	Ligand Atoms	Receptor Residues	Bonds	Distance (Å)	Energy (kcal/mol)
7KQ3	2-hydroxyethylsulfonic acid	−5.55	O6	OE2-GLU470	HBD	2.31	−0.9
			O4	NH1-ARG189	HBA	2.68	−7.0
			O4	N-GLN193	HBA	3.41	−0.8
			O5	NH2-ARG189	HBA	2.76	−7.2
			O5	NH2-ARG678	HBA	3.09	−5.5
			O65	N-CYS468	HBA	2.98	−1.9
			O76	NE2GLN193	HBA	2.94	−3.9
			O76	NH1-ARG678	HBA	3.16	−4.9
			O43	NH1-ARG189	Ionic	2.68	−7.0
			O43	NH2-ARG189	Ionic	3.43	−2.2
			O54	NH1-ARG189	Ionic	3.69	−1.2
			O54	NH2-ARG189	Ionic	2.76	−6.3
			O54	NH2-ARG678	Ionic	3.09	−3.9
			O76	NH1-ARG678	Ionic	3.16	−3.5
CP1	3-carbamoyl-5-fluoropyrazin-2-olate	−6.62	N6	OG1-THR312	HBD	2.88	−4.6
			N3	NH2-ARG678	HBA	2.89	−3.7
			O7	NH1-ARG189	HBA	2.76	−2.3
			O7	N-GLN193	HBA	3.06	−1.9
			O10	NH2-ARG189	HBA	2.76	−3.1
CP2	5-(1H-indol-2-yl)-1,3,4-oxadiazole-2(3H)-thione	−6.35	N7	OE2-GLU470	HBD	2.98	−2.2
			N13	OE1-GLN544	HBD	2.71	−6.6
			S15	N-ALA484	HBA	3.33	−1.9
			5-ring	NH2-ARG678	π-cation	3.43	−0.5
CP4	(E)-2-(1-(2,5-dimethylthiophen-3-yl)ethylidene)-N-ethylhydrazine-1-carbothioamide	−6.24	N14	O-TYR587	HBD	2.67	−1.8
			N3	NH2-ARG189	HBA	2.91	−1.1
			S13	CE1-TYR485	HBA	3.40	−0.5
CP5	(E)-2-(4-nitrobenzylidene)hydrazine-1-carbothioamide	−6.23	N4	OG1-THR185	HBD	2.95	−2.0
			N7	O-TYR587	HBD	2.92	−1.2
			N3	ANH2-RG189	HBA	2.87	−6.2
			S6	N-GLY483	HBA	3.20	−2.0
			S6	N-TYR587	HBA	3.23	−2.9
			O14	NH1-ARG678	HBA	2.78	−1.9
			O14	NH2-ARG678	HBA	3.18	−0.7
			O15	N-CYS468	HBA	2.82	−2.4
			O15	SG-CYS468	HBA	3.04	−0.8
CP8	4-amino-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione	−5.58	N2	N-CYS468	HBA	3.41	−2.5
			S13	N-TYR587	HBA	3.58	−0.9
			5-ring	NH2-ARG189	π-cation	3.12	−0.6
CP9	4-amino-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione	−5.35	N10	O-TYR587	HBD	2.93	−2.7
			S13	CA-GLY586	HBA	3.50	−1.6
			S13	N-TYR587	HBA	3.03	−3.4

HBA = hydrogen bond acceptor; HBD = hydrogen bond donor.