Table 2.

Interaction details of the selected ligands and control molecule with PLpro.

S/No	Ligands ID	HB	D (Å)	Pi-SR	D (Å)	vdWISR
1	VIR251	Trp106 His272 Lys274	1.86 2.52 2.97			Asn109, Thr265, Leu289
2	ZINC000000596945	His272 Tyr273 Asp286	2.31 2.59 2.20	Lys105 Cys111 Ala114 Ala288 Leu289	5.37 4.68 3.83 3.91 4.50 4.59 5.27	Ser103, Ile104, Thr115, Leu118, Lys274, His275, Ile285
3	ZINC000040165265	Trp106 Asn109	2.24 2.04 2.88	Trp106 His272	4.24 4.86 3.92 5.19 4.19 4.61 5.25	Lys105, Cys111, Gly271, Asp286, Gly287, Ala288, Leu289
4	ZINC000040430143	Trp106 Asp286 Ala288	2.33 1.84 2.09 2.02	Trp106 His272 Leu289	4.57 4.48 5.15 4.36 5.09	Lys105, Thr265, Gly266, Cys270, Gly271, Lys274, Gly287
5	ZINC000064033452	Trp106 Thr265 Gly271 His272 Lys274	2.33 2.03 2.27 2.12 1.70	Trp106 Cys111 Cys270 His272	4.67 4.80 3.37 4.95 4.62 5.47	Gly266

(HB: Hydrogen Bond interaction, D: Distance, Pi-SR: Pi-Interaction Sharing Residues, and vdWISR: van der Waals Interaction Sharing Residues)