Journal of Genetic Engineering and Biotechnology

Table 3 Interactions of quercetin 3-O-arabinoside 7-O-rhamnoside with papain-like protease

From: In silico discovery of 3 novel quercetin derivatives against papain-like protease, spike protein, and 3C-like protease of SARS-CoV-2

Hydrogen bonds
Index	Residue	AA	Distance H-A	Distance D-A	Donor angle	Donor atom	Acceptor atom
1	27B	LYS	2.12	2.80	122.17	3928 [O3]	3532 [O2]
2	41B	GLN	3.45	3.93	112.72	3551 [Ng+]	3928 [O3]
3	42B	ARG	2.27	2.90	119.01	3852 [Ng+]	3915 [O3]
4	72B	ARG	3.37	3.79	107.06	3878 [Ng+]	3915 [O3]
5	74B	ARG	3.26	4.01	131.04	1521 [Nam]	3938 [O3]
6	157A	ASN	2.43	2.86	104.85	1534 [N3+]	3917 [O3]
7	158A	LYS	2.04	2.94	145.30	1568 [O3]	3915 [O3]
8	162A	GLU	2.09	2.70	121.02	1568 [O3]	3915 [O3]
9	176A	HIS	2.10	3.06	154.95	1726 [Npl]	3944 [O3]
Hydrophobic interactions
Index	Residue	AA	Distance	Ligand Atom	Protein atom
1	157A	ASN	3.92	3907	1519
Salt bridges
Index	Residue	AA	Distance	Ligand Group	Ligand atoms
1	27B	LYS	5.23	Carboxylate	3921,3926
2	42B	ARG	4.09	Carboxylate	3919,3921
3	42B	ARG	4.86	Carboxylate	3921,3926
4	172A	HIS	4.56	Carboxylate	3898,3944

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