In Silico Design for Adenosine Monophosphate-Activated Protein Kinase Agonist from Traditional Chinese Medicine for Treatment of Metabolic Syndromes

Table 2

Occupancy of H-bond between eugenyl_beta-D-glucopyranoside, 6-O-cinnamoyl-D-glucopyranose, and AMP with AMPK protein.

Ligand	H-bond	Ligand	Amino acid	Occupancy (%)
		Atom
Eugenyl_beta-D-glucopyranoside	1	O15	THR20:HN	23.51%
	2	H38	THR20:OG1	14.34%
	3	O15	PHE21:HN	13.55%
	4	H34	GLY22:O	20.32%
	5	O13	LYS39:HZ3	19.92%
	6	H36	ASN138:OD1	1.59%
	7	H38	ASN138:OD1	1.99%
	8	H34	ASP151:OD1	14.34%
	9	H36	ASP151:OD1	20.32%
	10	H38	ASP151:OD1	7.17%
	11	H36	ASP151:OD2	21.51%
6-O-Cinnamoyl-D-glucopyranose	1	O22	VAL18:HN	16.33%
	2	O22	GLY19:HN	21.51%
	3	H26	ASP133:OD1	43.43%
	4	H28	ASP133:OD1	30.28%
	5	H26	ASP133:OD2	37.85%
	6	H28	ASP133:OD2	41.43%
	7	O6	LYS135:HZ3	15.54%
	8	H30	GLU137:OE1	27.49%
	9	H30	GLU137:OE2	33.07%
	10	H23	ASP151:OD1	24.70%
	11	H23	ASP151:OD2	64.94%
AMP	1	O4	GLY19:HN	13.94%
	2	O4	VAL90:HN	28.29%
	3	O6	VAL90:HN	11.55%
	4	N14	VAL90:HN	40.24%
	5	H30	VAL90:O	0.80%
	6	O6	GLU94:HN	10.76%
	7	H28	GLU94:OE1	6.77%
	8	H30	GLU94:OE1	22.31%
	9	H28	GLU94:OE2	4.38%
	10	H30	GLU94:OE2	19.92%
	11	H36	ASP151:OD1	77.29%
	12	H36	ASP151:OD2	47.81%
	13	O20	PHE152:HN	64.54%