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Table 2 Data for the 10 best complex models for other test cases, such as YY1, WT1 and Aart, generated with two AIRs in each domain. Standard deviations are shown as subscripts.

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

Complex names Wrap-arounda conformation iRMSDb (Å) iRMSDc (Å) HADDOCK
scored
Eintere (kcal mol-1) BSAf
2)
Fnatg
YY1 173/200 1.770.26 2.070.36 -154.342.52 -110.7735.68 2659.4258.95 0.760.04
WT1 189/200 2.060.24 2.140.22 -213.346.69 -749.9760.01 2757.1056.41 0.760.04
Aart 200/200 2.740.19 2.760.21 -222.674.04 -819.6854.57 2896.50121.53 0.730.05
  1. aNumber of wrap-around models from analysis of 200 complex models.
  2. binterface Root Mean Square Deviation calculated for the 10 best models.
  3. cinterface Root Mean Square Deviation calculated 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.