Table 2: Docking binding energies of RAL, ELV and L731,988 on the HIV-1 IN from B and CRF02_AG strains predicted by Autodock and Glide. The targets are the IN model with one Mg2+ cation in the active site (apo state, models 1 and 2) and IN·DNA model with two Mg2+ cations (holo state, models 3 and 4).

TargetThe free binding energies (kcal/mol)
InhibitorAutodockGlide

IN B (apo)RAL −6.83 −8.05
ELV −8.22 −7.42
L731,988 −7.81 −8.49
IN CRF02_AG (apo)RAL −6.65 −7.68
ELV −8.72 −8.20
L731,988 −8.31 −7.85
IN·DNA_B (holo)RAL
ELV
L731,988
IN·DNA CRF02_AG (holo)RAL −11.11 −9.98
ELV −13.45 −9.16
L731,988 −11.93 −8.82
IN* B (holo)RAL −8.29 −8.36
ELV −11.62 −8.92
L731,988 −12.19 −8.96
IN* CRF02_AG (holo)RAL −7.98 −8.46
ELV −11.80 −8.93
L731,988 −11.58 −8.82