Table 2.

Binding free energy (kJ mol⁻¹) between PIP2 and important segments of TIRAP.

Complex groups	ΔvdWa	Δelecb	Δpsc	ΔSASAd	ΔGTotale
TIRAP–PIP2	−106.55 ± 23.89	−5,751.17 ± 199.80	1,891.38 ± 152.91	−24.81 ± 4.93	−3,991.15 ± 144.81
TIRAP–DPPC–PIP2	−1,079.77 ± 68.97	−10,873.77 ± 417.45	12,598.60 ± 720.47	−818.40 ± 15.78	−173.35 ± 544.98
PBD–PIP2	−97.04 ± 23.58	−13,184.38 ± 200.68	1,901.96 ± 152.70	−24.48 ± 2.99	−11,403.95 ± 112.04
PBD–DPPC–PIP2	−638.74 ± 59.82	−17,010.45 ± 473.75	11,483.39 ± 964.11	−783.69 ± 15.49	−6,949.49 ± 892.27
PBM–PIP2	−38.35 ± 15.11	−9,535.25 ± 147.37	1,323.40 ± 107.40	−13.64 ± 2.08	−8,263.84 ± 99.65
PBM–DPPC–PIP2	−269.17 ± 49.67	−12,876.59 ± 329.12	6,142.39 ± 933.46	−749.13 ± 14.85	−7,752.50 ± 952.17
PBD_A–PIP2	−35.89 ± 14.05	−4,067.33 ± 70.63	940.48 ± 71.87	−10.51 ± 1.80	−3,173.26 ± 36.97
PBD_B–PIP2	−54.62 ± 17.99	−4,017.56 ± 155.16	884.35 ± 131.24	−12.00 ± 2.40	−3,199.84 ± 61.24
PBM_A–PIP2	−11.72 ± 7.53	−3,048.29 ± 58.05	617.80 ± 63.31	−5.28 ± 1.49	−2,447.49 ± 35.62
PBM_B–PIP2	−25.05 ± 12.80	−2,932.35 ± 102.40	715.32 ± 80.59	−8.53 ± 1.62	−2,250.61 ± 50.85

^aVan der Waals energy.

^bElectrostatic energy.

^cPolar solvation energy.

^dSolvent accessible surface area energy.

^eTotal binding free energy.

DPCC, dipalmitoylphosphatidylcholine; PBD, phosphatidylinositol (PI)-binding domain; PBM, PI-binding motif; PIP2, PI 4,5-bisphosphate; TIRAP, toll/interleukin 1 receptor domain-containing adaptor protein.