Table 2.

Residue-based decomposition of the noncovalent interaction energies (kcal/mol) between WT and T315I mutant Abl kinase domains and imatinib

ResidueΔEvdW WTΔEEL WTΔEvdW T315IΔEEL T315I
L248−0.73+0.36−1.12+0.39
Y253−2.28−1.12−0.66−1.23
V256−1.41−0.15−1.11−0.30
A269−1.09−0.13−1.01−0.26
K271−1.70+1.87+2.96+1.50
E286−2.81−7.92−0.65−7.33
V289−1.54+0.49−1.64+0.28
M290+0.33−0.15+0.95−0.17
V299−1.77−0.85−1.85−0.51
I313−1.90−0.12−2.26−0.01
T315/I315−1.31−2.77−1.14−0.57
F317−1.27−0.51−2.51−0.91
M318+0.94−1.17−1.06−2.44
G321−0.99+1.53−0.80+0.92
I360−2.23+1.09−2.15+0.80
H361−1.70+0.65−3.77+1.02
R362−1.95−0.92−0.10+1.10
L370−2.42−0.59−1.98−0.660
A380+1.84−1.55+4.07−1.76
D381−4.83−8.79−1.89+0.20
F382−3.42−1.87+2.10−0.87
ΔEtot−32.24−22.62−15.62−10.81