The predicted binding free energy values and the individual energy components for the studied systems (kJ mol−1).
| Complex | ΔEvdwa | ΔEelecb | ΔEpolarc | ΔEsasad | ΔEbinde |
|---|---|---|---|---|---|
| Complex 1a | −240.860 ± 25.595 | −385.813 ± 77.663 | 611.431 ± 91.031 | −29.851 ± 2.788 | −45.093 ± 52.964 |
| Complex 1b | −286.898 ± 42.162 | −606.797 ± 116.533 | 756.621 ± 157.705 | −37.836 ± 7.553 | −174.911 ± 110.390 |
| Complex 1c | −96.581 ± 30.324 | −85.388 ± 55.586 | 233.675 ± 97.856 | −11.581 ± 3.934 | 40.124 ± 67.288 |
| Complex 2 | −403.270 ± 91.270 | −676.877 ± 205.008 | 946.819 ± 278.196 | −48.592 ± 10.988 | −181.920 ± 135.765 |
| Complex 3 | −250.508 ± 30.032 | −362.350 ± 86.456 | 653.408 ± 119.333 | −30.210 ± 2.657 | 10.341 ± 66.370 |
a
van der Waals energy.
b
Electrostatic energy.
c
Polar solvation energy.
d
Solvent Accessible Surface Area (SASA) energy.
e
Binding free energy. Every simulation is performed for 100 ns. Here complex 1a shows interaction between Xa21 and RaxX21-sY when OsSERK2 is present inside the complex, complex 1b shows interaction between Xa21 and OsSERK2 when RaxX21-sY is present and complex 1c for interaction between RaxX21-sY and OsSERK2 when Xa21 is present. Complex 2 indicates the interaction of Xa21 and OsSERK2 in the absence of RaxX21-sY and complex 3 shows interaction of Xa21 and RaxX21-sY in the absence of OsSERK2 inside.