TABLE 4

Comparison of pKD (= logKD) values derived from the COMBINE model and from experimental titrations of MAP, PEITC, and coumarin with CYP2A6, CYP2A13, and CYP2A13 mutants


Enzyme

MAP

PEITC

Coumarin
Experimental
Predicted
Experimental
Predicted
Experimental
Predicted
CYP2A6 1.87 1.67 0.79 0.78 0.49 0.49
CYP2A13 0.02 0.49 -0.37 -0.22 0.43 0.55
CYP2A13 mutants
    L110V 0.20 0.36 -0.34 -0.32 0.23 0.09
    A117V 0.61 0.45 0.08 0.24 0.26 0.10
    S208I 1.1 1.19 0.15 0.05 0.90 0.79
    A213S 0.46 0.57 -0.06 -0.24 0.53 0.71
    F300I 1.2 1.26 0.78 0.97 1.1 0.94
    A301G 0.91 0.66 0.49 0.62 0.62 0.59
    M365V 0.23 0.34 0.23 0.12 0.70 0.60
    L366I -0.25 -0.47 -0.49 -0.24
    G369S 0.20 0.50 0.26 0.16 0.78 0.56
    H372R
-0.11

0.00
-0.19
0.18

  • –, omitted from model as described under Materials and Methods.