Immunoinformatics Approach for Epitope-Based Peptide Vaccine Design and Active Site Prediction against Polyprotein of Emerging Oropouche Virus

Table 8

Top 10 binding pockets with binding residues, energy, and volume of OROV polyprotein.

Rank	Energy (kcal/mol)	Energy Range	Volume (Å)	Certer X	Certer Y	Certer Z	Residues
1	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Gly-323, Leu-324, Leu-326, Gln-430, Gln-431, Ser-432, Ser-433, Gly-434, Phe-435, Glu-436, Phe-453, Lys-647, Thr-648, Ala-649, Phe-650, Cys-835, Ile-836, Leu-838
2	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Asp-750, Ser-751, Val-752, Ser-828, Asp-830, Ile-832, Gly-833, Ile-836, Thr-837, Cys-870, Leu-871, Ala-872, Asn-873, Lys-874, Glu-877, Phe-880, Pro-881, His-928, His-929, Tyr-930, Lys-931, Pro-932
3	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Lys-744, Cys-745, Phe-746, Lys-747, Lys-748, Leu-758, Leu-759, Cys-760, Thr-776, Gln-778, Lys-779, Gly-780, Gln-781, Lys-782, Leu-783, His-789, Phe-813
4	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Leu-34, Phe-35, Lys-36, Glu-37, Asn-39, Phe-178, His-179, Cys-181, Ala-264, Ser-265, Pro-267, Phe-268, Phe-281, Cys-309, Ser-311, Lys-312, Trp-314
5	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Phe-79, Asp-83, Glu-86, Met-98, Val-99, Leu-100, Asn-101, Val-102, Asp-103, Asn-105, Gly-106, Val-109, Tyr-113, Arg-116, Asp-120, Asp-126, Asn-127, Ala-128, Glu-129, Ile-131, Leu-132, Asn-138, Ile-142
6	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Ile-472, Ser-475, Phe-476, Val-581, Arg-584, Thr-585, Leu-587, Lys-588, Ala-630, Ala-632, Ala-633, Arg-636, Ser-637, Asp-638, Phe-639, Tyr-640, Thr-641
7	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Ser-912, Tyr-913, Ile-958, Asn-959, Gly-960, Phe-961, Ile-962, Gln-963, Cys-1301, Lys-1302, Ser-1303, Lys-1304, Lys-1324, Leu-1332, Ser-1333, Gln-1334, Phe-1364, Lys-1365, Gly-1366
8	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Ile-962, Gln-963, Asn-964, Thr-965, Ile-966, Lys-1304, Asn-1311, Gln-1320, Leu-1321, Thr-1322, Lys-1324, Leu-1367, Phe-1368, Ser-1369, Tyr-1413
9	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Tyr-661, Val-690, Leu-691, Lys-692, Phe-693, Ala-694, Leu-697, Leu-698, Ser-701, Arg-914, Lys-915, Glu-918, Ser-919, Gly-922, Thr-923
10	−1677.27	(−14.79, −8.90)	156.00	123.724	99.245	115.842	Ile-255, Asn-256, Ser-257, Ser-259, Asn-260, Cys-261, Leu-262, Phe-268, Cys-271, Pro-272, Cys-283, Thr-284, Ala-286, Leu-287, His-290, Lys-310, Ser-311, Lys-312