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. 2021 Jul 28;108:107997. doi: 10.1016/j.jmgm.2021.107997

Table 2.

Molecular docking results of complexes.

Complexes HADDOCK energy (Kcal/mol) PRODIGY
ClusPro
PRODIGY
ΔG (Kcal/mol) Kd (M) at 37.0 ͦC Cluster Members Lowest Energy (Weighted Score) ΔG (Kcal/mol) Kd (M) at 37.0 ͦC
CD26/RBD-spike −339.4 −16.3 3.40E-11 223 −3512.6 −16.5 2.10E-12
CD26/RBD-MERS −321.7 −11.1 1.60E-09 152 −1923.9 −13.6 2.40E-10
CD2/RBD-spike −319.6 −16.2 3.70E-11 105 −2892.6 −17.3 6.80E-12
CD56/RBD-spike −310 −15.1 2.10E-11 143 −2960.5 −14.3 8.00E-11
CD7/RBD-spike −349.2 −15 2.60E-11 238 −3804.3 −14.2 1.00E-11
CCR9/RBD-spike −329.9 −14.2 9.40E-11 253 −4031.5 −15.3 2.60E-12
CD150/RBD-spike −337 −13.7 2.30E-10 219 −3266.8 −14.2 9.10E-11
CD4/RBD-spike −295.2 −13.3 4.50E-10 185 −2092.4 −18.6 8.00E-10
CD50/RBD-spike −272.6 −13.2 4.60E-10 177 −2407.2 −13.4 3.40E-10
XCR1/RBD-spike −314 −13.1 5.80E-10 212 −3317.5 −18 1.90E-11
CD106/RBD-spike −351.9 −12.9 7.70E-10 399 −4642.8 −14 1.30E-10
ACE2/RBD-spike −393.6 −12.8 8.80E-10 358 −4587.4 −13.6 1.00E-11
CD54/RBD-spike −248.5 −12.8 9.00E-10 186 −1952.3 −14.7 4.30E-10
CD54/VP1 −386.2 −12.6 1.40E-09 49 −1759.1 −16.7 1.60E-10
CD54/VP2 −240.1 −13.3 4.40E-10 93 −1882.1 −14.3 8.30E-10
CD54/VP3 −340.9 −13.7 2.00E-10 80 −2631.4 −16.2 3.60E-10
NRP1/RBD-spike −382.3 −12.7 1.10E-09 216 −2682 −13.9 1.50E-10
CD242/RBD-spike 293.6 −12.6 1.40E-09 178 −2005.5 −12.7 1.00E-09
CCR5/RBD-spike −222.8 −12.5 1.50E-09 87 −2433.2 −12 3.70E-09
CXCR6/RBD-spike −330.1 −12.4 1.90E-09 93 −2599.2 −13.5 4.60E-10
CD147/RBD-spike −235.9 −11.9 4.40E-09 145 −2488.1 −13.3 4.30E-10
CD102/RBD-spike −275.5 −11.6 6.40E-09 298 −2766.9 −10.6 9.40E-10
2B4/RBD-spike −202.5 −11.5 7.50E-09 146 −2496.6 −11.4 8.90E-09