Table 2.
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 |