Computational Analysis of the Binding Specificities of PH Domains

Table 2

Comparison of the geometries and electronic properties of myo-inositol phosphates.

	Ins(1,3,4)	Ins(1,4,5)	Ins(1,3,4,5)
Distance (O2-, Å)	4.51; 3.89; 2.64	—	4.55; 3.40; 2.72
Distance (O6-, Å)	—	4.57; 4.26; 2.66	4.62; 3.91; 2.84
Electronic spatial extent (Å^2)	10026	9868	13820
Dipole moment (Debye)	17.2	11.7	10.6
Energy (HF) (a.u.)	−2369.20	−2369.21	−2932.45
Energy (MP2) (a.u.)	−2371.76	−2371.77	−2951.77
Energy (MP2) (kcal/mol)	6.4	0.0	—

Distances between oxygen atom of 2-OH and three oxygen atoms of 3- in Ins(1,3,4) or Ins(1,3,4,5).
Distances between oxygen atom of 6-OH and three oxygen atoms of 5- in Ins(1,4,5) or Ins(1,3,4,5).
There is no result for O₂- distances in Ins(1,4,5) and O₆- distance in Ins(1,3,4), because they do not contain 3- and 5- groups, respectively.
The energy difference is calculated only for Ins(1,3,4) and Ins(1,4,5), because they belong to the same molecule but different conformations.