Table 8.

Results of docking process and hydrogen bond positions in the receptor–compound 5 interaction

PDB ID	RMSD	Free binding energy			Hydrogen bonds (n)
		Native ligand	Compound 5	Difference	Native ligand	Compound 5
4GCA	0.2933	−123.44	−89.21	34.23	Trp111	–
5DFM	1.6006	−98.81	−89.57	9.24	Glu153, Arg344 (2), Arg66, Trp62, Asp65 (2), Glu111, Lys15	Arg66 (2), Asp65 (2), Trp62 (2), Glu111, Lys15 (2)
1CX2	1.3855	−79.22	−77.21	2.01	Ser353 and Arg513	Arg120, Tyr355, Tyr385
4MXC	1.7131	−115.05	−70.71	44.34	Met1160, Asp1164	Pro1158, Met1160, Asp1222
3CP9	0.3712	−122.70	−74.31	48.39	Cys919 (2), Ile1044, and Asp1046	Ile1025, Asp1046
5WRQ	1.3172	−144.11	−90.86	53.25	Asp766, Gly863 (2), Gly894, Tyr896	Tyr907, Ser904, Glu988, Met890
4C5D	1.5491	−124.51	−68.01	56.60	–	–
4JNK	0.3714	−99.62	−68.72	30.90	Asp194, Asp140, Glu191	Arg105 (3), Asp194, Tyr238 (2)
1M17	1.7091	−94.83	−70.36	24.47	Met769	Met769 (3), Glu738, Lys721, Gln767
2UZO	0.9929	−80.93	−76.74	4.19	His84, Asp86, Asp145, Asn132	Lys33, Leu83, Asp86 (2), Asp145 (2)
5L2I	1.6338	−107.04	−77.35	29.69	Glu18, Val101	Asp163

Notes: n, number in parentheses indicates more than one H-bond in the amino acid residue. “−” indicates no H-bond formed in the amino acid residue.

Abbreviations: PDB ID, Protein Data Bank identity; RMSD, root median square deviation.