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. 2020 Dec 11;383(3):1135–1153. doi: 10.1007/s00441-020-03300-y

Table 1.

The best representative docked complex was chosen based on the HADDOCK score and the cluster size. Binding energy (ΔG) for each of the docked complexes was calculated using the PRODIGY server. Van der Waals, electrostatic energy, and buried surface area obtained from HADDOCK server are shown

Docked Complex HADDOCK score Binding energy ΔG (kcal/mol) Van der Waals energy (kcal/mol) Electrostatic energy (kcal/mol) Buried Surface (Å)
α11-I domain-(GPP)2GFQGEK(GPP)3 − 105.99 ± 9.9 − 6.7 − 41.0 ± 6.1 − 391.4 ± 45.7 1505.4 ± 129.6
α11-I domain-(GPP)2GPKGER(GPP)3 − 60.3 ± 3.4 −7.1 − 30.1.99 ± 4.8 − 290.0 ± 37.0 1109.4 ± 109.2