Table 3. Statistical analysis for HADDOCK generated KGF-KITLG docked complexes.

S.No.	Cluster	HADDOCK score a (a.u.)	Cluster Size	RMSD from overall lowest-energy structure (Å)	Vander Waals energy (Evdw) (kcal mol-1)	Electrostatic energy b (Eelec) (kcal mol-1)	Desolvation energy (Edesol) (kcal mol-1)	Restraints violation energy (kcal mol-1)	Buried surface area (Å2)	Z-Score
1	1	-81.0 +/- 5.8	94	1.1 +/- 0.7	-53.5 +/- 7.0	-222.1 +/- 19.7	-1.1 +/- 6.3	181.0 +/- 35.88	1429.7 +/- 71.4	-1.3
2	5	-76.4 +/- 9.5	11	8.5 +/- 0.3	-61.9 +/- 4.7	-185.9 +/- 27.5	10.0 +/- 3.9	126.7 +/- 35.56	1811.0 +/- 95.4	-1.1
3	6	-69.1 +/- 9.9	10	9.1 +/- 0.1	-56.8 +/- 3.5	-181.0 +/- 35.0	13.7 +/- 6.9	102.0 +/- 22.82	1872.7 +/- 91.3	-0.7
4	2	-67.1 +/- 9.7	22	6.3 +/- 0.5	-50.3 +/- 5.9	-174.4 +/- 38.4	2.7 +/- 5.8	154.2 +/- 28.98	1656.2 +/- 208.9	-0.6
5	4	-55.0 +/- 9.5	14	11.7 +/- 0.5	-48.3 +/- 11.4	-163.3 +/- 48.6	12.7 +/- 5.1	133.5 +/- 34.52	1586.0 +/- 188.1	-0.1
6	3	-53.6 +/- 3.5	19	11.6 +/- 0.1	-43.9 +/- 5.7	-75.6 +/- 4.6	-4.7 +/- 8.7	100.8 +/- 30.50	1206.1 +/- 109.0	0.0
7	8	-29.4 +/- 24.1	4	11.8 +/- 0.1	-46.1 +/- 10.0	-113.1 +/- 21.8	27.1 +/- 9.1	121.4 +/- 66.72	1508.2 +/- 306.0	1.2
8	7	-29.1 +/- 17.6	5	11.4 +/- 0.1	-41.2 +/- 3.5	-127.4 +/- 35.3	23.6 +/- 9.6	140.3 +/- 67.17	1362.9 +/- 133.0	1.2
9	9	-23.4 +/- 14.7	4	9.9 +/- 0.3	-41.3 +/- 6.5	-112.6 +/- 40.2	28.2 +/- 5.7	121.1 +/- 49.24	1250.7 +/- 119.2	1.5

^a. The HADDOCK score = E _vdw + E _elec + E _AIR

In the equation, E _vdw and E _elec represent van der Waals and electrostatic energies, respectively. Whereas, E _AIR indicates distance restraint contribution of AIRs.

After the water refinement, the HADDOCK score was calculated as the following weighted sum:

HADDOCK score = 1.0E _vdw + 0.2E _elec + 1.0E _dist + 0.1E _solv. Where, E _solv; solvation and E _dist; distance restraints energies include both unambiguous interaction restraints and AIRs.

^b. Non-bonded interactions were calculated with the Optimized Potentials for Liquid Simulations (OPLS) force field using 8.5Å cut-off.