Journal of Genetic Engineering and Biotechnology

Table 5 Interactions of quercetin-3-neohesperidoside-7-rhamnoside with 3C-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	133A	ASN	2.53	3.41	149.00	1031 [Nam]	2432 [O3]
2	169A	THR	2.36	2.99	121.92	2430 [O3]	1311 [O3]
3	194A	ALA	3.28	3.68	106.41	1492 [Nam]	2428 [O3]
4	194A	ALA	2.21	2.77	115.85	2428 [O3]	1495 [O2]
5	197A	ASP	2.71	3.33	121.36	1508 [Nam]	2418 [O3]
6	197A	ASP	3.58	4.09	115.72	2432 [O3]	1515 [O-]
7	199A	THR	2.65	3.24	119.32	2399 [O3]	1529 [O3]
8	199A	THR	2.32	3.05	131.84	1529 [O3]	2387 [O3]
9	238A	ASN	3.11	4.09	172.34	1852 [Nam]	2386 [O3]
10	287A	LEU	2.29	3.26	166.57	2206 [Nam]	2395 [O3]
Hydrophobic interactions
Index	Residue	AA	Distance	Ligand atom	Protein atom
1	197A	ASP	3.41	2378	1512
2	287A	LEU	3.70	2392	2210
Salt bridges
Index	Residue	AA	Distance	Ligand group	Ligand atoms
1	137A	LYS	5.44	Carboxylate	2369,2370

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