Table 5.

Docking analysis of vaccine-receptors complexes.

Server	Parameter	MPXV-2-TLR2	MPXV-2-TLR4	MPXV-2-HLA-A*02:01	MPXV-2-HLA-DRB1*01:01	MPXV-5-TLR2	MPXV-5-TLR4	MPXV-5-HLA-A*02:01	MPXV-5-HLA-DRB1*01:01
ClusPro 2.0	Center	-953.1	-1088	-998.6	-1092.7	-1203.8	-1166.8	-875.8	-1224.5
	Lowest Energy	-1110.3	-1473.3	-1033.6	-1330.8	-1203.8	-1261.8	-1037.5	-1224.5
HADDOCK 2.4	HADDOCK score	-171.0 +/- 0.9	-242.1 +/- 3.7	-378.0 +/- 3.4	-676.9 +/- 2.4	-275.6 +/- 3.2	-306.2 +/- 1.6	-423.8 +/- 7.2	-675.7 +/- 1.7
	Cluster size	20	20	20	20	20	20	20	20
	RMSD from the overall lowest-energy structure	0.6 +/- 0.4	0.6 +/- 0.3	0.6 +/- 0.3	0.6 +/- 0.3	0.6 +/- 0.4	0.6 +/- 0.3	0.6 +/- 0.3	0.6 +/- 0.3
	Van der Waals energy	-84.8 +/- 2.3	-115.0 +/- 2.6	-176.2 +/- 2.2	-304.9 +/- 6.4	-122.2 +/- 1.4	-138.5 +/- 1.8	-186.7 +/- 3.0	-316.1 +/- 2.4
	Electrostatic energy	-108.1 +/- 6.0	-297.5 +/- 22.0	-589.8 +/- 25.1	-1254.2 +/- 23.7	-364.6 +/- 11.1	-323.4 +/- 35.9	-703.2 +/- 17.4	-1154.4 +/- 21.3
	Desolvation energy	-64.6 +/- 3.3	-67.6 +/- 2.2	-83.7 +/- 2.0	-121.1 +/- 1.4	-80.4 +/- 1.4	-103.0 +/- 5.7	-96.5 +/- 6.8	-128.8 +/- 4.2
	Restraints violation energy	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0	0.0 +/- 0.0
	Buried Surface Area	2557.1 +/- 16.1	3619.9 +/- 65.0	5011.4 +/- 65.8	7923.8 +/- 34.6	3871.2 +/- 70.5	4361.5 +/- 75.1	5447.7 +/- 98.5	8418.8 +/- 83.3
	Z-Score	0	0	0	0	0	0	0	0
PRODIG	ΔG (kcal/mol)	-9.4	-19.1	-11.9	-11.6	-16.1	-16.5	-12.9	-12.3
	Kd (M) at 25.0 °C	1.30E-07	1.00E-14	1.80E-09	2.90E-09	1.70E-12	7.70E-13	3.50E-10	8.80E-10
PDBsum	Number of hydrogen bonds	6	11	12	16	12	18	12	12
	Number of salt Bridges	0	2	1	6	3	3	3	5

ΔG, binding energy; Kd, dissociation constant.