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Table 1 The 10 best Zif268-DNA complex models for each AIR set were selected on the basis of HADDOCK score. Standard deviations are shown as subscripts.

From: An effective approach for generating a three-Cys2His2 zinc-finger-DNA complex model by docking

AIR Set Wrap-arounda conformation iRMSDb (Å) iRMSDc (Å) HADDOCK
scored
Eintere (kcal mol-1) BSAf
2)
Fnatg
(i) 50/200 2.220.34 7.193.84 -241.916.39 -1012.9644.52 2797.6472.76 0.710.05
(ii) 56/200 2.620.27 6.842.59 -189.0213.76 -820.3156.69 2428.2398.19 0.580.03
(iii) 200/200 2.140.27 2.280.20 -238.624.54 -999.2735.34 2780.30103.50 0.720.04
  1. aNumber of wrap-around models from analysis of 200 complex models.
  2. binterface Root Mean Square Deviation for the 10 best models.
  3. cinterface Root Mean Square Deviation for the 200 models.
  4. dHADDOCK score was calculated as a weighted sum of intermolecular electrostatic, van der Waals contacts, desolvation, AIR energies and a buried surface area term.
  5. eIntermolecular energy.
  6. fBuried surface area.
  7. gFraction of native contacts.