. 2019 May 16;24:103994. doi: 10.1016/j.dib.2019.103994

Table 3.

Summary of docking analysis with pancreatic lipase (PDB ID 1LPB).

Sr. No	Posename	Score	Interacting Residues	Bond Type	Bond Distance
1	Niacin	−27.2868	SER 333	HB	2.01
			ARG 265	Pi-Pi Stacking	5.21
				HB	1.79
				Salt bridge	3.08
			LYS 239	Salt bridge	2.73
2	Quercetin 3, 7 diglucoside	−21.223	LYS 239	HB	1.93
			ASP 247	HB	1.93
			ASP 257	HB	1.71
			TRY 267	HB	1.98
			THR 271	HB	2.70
			LYS 268	HB	1.48
			LYS 268	Pi cation	5.10
			ASP 249	HB	2.12
3	Ascorbic acid	−20.6315	SER 333	HB	2.32
			ASP 247	HB	2.06
			ARG 265	HB	2.18
			ASP 257	HB	2.17
			ASP 249	HB	1.79
4	Quercetin 3, 3′ diglucoside	−20.3198	SER 333	2HB	2.12,2.31
			ASP 247	HB	2.34
			ASP 331	HB	1.84
			ARG 265	HB	2.20
			ASP 257	HB	2.66
			TYR 267	HB	2.2.3
			ASN 88	HB	2.52
5	Quercetin 3,4′ diglucoside	−18.4448	ASP 331	2HB	2.18, 2,07
			ARG 265	HB	1.90
			SER 333	HB	2.29
			PHE 335	Pi Pi stacking	5.46
			ASN 88	HB	2.61
6	8 nonynoic acid	−17.7764	LYS 239	HB	2.04
			LYS 239	Salt Bridge	3.91
			ARG 265	HB	1.93
7	9 Decynoic acid	−17.4676	ARG 265	2HB	2.11, 1.85
			LYS 239	HB	1.94
			LYS 239	Salt bridge	4.67
8	Cyanidine 3, 5 diglucoside	−15.6327	ARG 265	PI Pi stacking	4.92
			ASP 247	HB	1.91
			ASP 257	HB	1.89
			ASP 249	HB	2.11
			ASP 249	Salt Bridge	4.60
			GLU 253	HB	2,29
			SER 333	HB	2.39
			LYS 268	HB	2.29
			ASP 272	HB	2.08
9	Riboflavin	−15.3182	ASP 249	HB	1.36
			SER 333	HB	1.60
			GLU 253	HB	2.16
			LYS 268	HB	1.71
10	Thiamine	−14.7694	ASP 249	HB	1.97
			ASP 249	Salt Bridge	4.85
			ARG 265	Pi Pi stacking	4.94
			LYS 268	Pi cation	2.86
			ASP 247	HB	2.07
11	Beta rosasterol	−9.4736	LYS 239	HB	2.16
11	Beta rosasterol	−9.4736	ARG 265	HB	2.16
12	Cyanidin 3-sophoroside-5-glucoside	−8.2017	ASP 249	3HB	1.46, 2.02, 1.91
			ASP 272	HB	2.02
			GLU 253	2HB	1.82, 1.81
13	Methyl non-8-ynoate	−7.2264	LYS 239	HB	2.05
13	Methyl non-8-ynoate	−7.2264	ARG 265	HB	1.94
14	Methyl Dec-9-ynoate	−5.9149	LYS 239	HB	2.05
14	Methyl Dec-9-ynoate	−5.9149	ARG 265	HB	1.94
15	Methyl (E)-11-methoxy-9-oxononadec-10-enoate	−4.9341	SER 333	HB	2.14
			ARG 265	HB	2.15
			TRY 267	HB	2.14
			LYS 268	HB	2.12
16	Methyl malvalate	−3.6439	LYS 239	HB	2.05
16	Methyl malvalate	−3.6439	ARG 265	HB	1.94
17	Methyl 8-oxooctadec-9-ynoate	−2.8512	SER 333	HB	2.10
			LYS 239	HB	1.89
			ARG 265	HB	2.02
18	Methyl Sterculate	−1.1816	ARG 265	HB	1.98
18	Methyl Sterculate	−1.1816	LYS 239	HB	2.06
19	Campesterol	1.5909	GLU 253	HB	2.28
20	Stigmasterol	2.651	ASP 249	HB	1.90
20	Stigmasterol	2.651	GLU 253	HB	2.12
21	Beta sitosterol	3.2084	No interaction
22	Orlistat	0.1075	ASP 249	HB	1.68
			SER 333	HB	1.94
			TYR 267	HB	2.23
			TYR 267	Ar HB	1.91

Orlistat, as only standard drug used in market is used as standard reference for docking studies. Hence the docking result of orlistat in all tables is bold for ease of comparison.