TABLE 1

Geometric analysis of the molecular dynamics results for the wild-type and five single mutants of P450 1A2

Hits represent the MD frames where the substrate, 7-ethoxyresorufin (EOR) or 7-methoxyresorufin (MOR), was in the productive binding orientation, as evaluated by various criteria. The E/M score is the ratio of hits for EOR to those for MOR. Boldface represents the scores used to construct a linear regression model. Criterion P: r ≤ 3.0 Å; criterion PM: r ≤ 3.0 Å and θ ≥ 135°; criterion Q: r ≤ 3.5 Å; criterion QN: r ≤ 3.5 Å and θ ≥ 120°. Detials are described under Materials and Methods.

Enzyme Type
Criterion P
Criterion PM
Criterion Q
Criterion QN
Experimental Specificity
1A2 WT
No. of hits
EOR 32 0 89 8
MOR 21 7 67 33
E/M score 1.52 0 1.33 0.24 0.4
T124S
No. of hits
EOR 29 2 89 7
MOR 15 0 59 4
E/M score 1.93 2a 1.51 1.75 0.6
T223N
No. of hits
EOR 21 0 59 4
MOR 21 6 77 24
E/M score 1 0 0.77 0.17 0.4
V227G
No. of hits
EOR 22 3 85 5
MOR 29 6 100 16
E/M score 0.76 0.5 0.85 0.31 0.4
N312L
No. of hits
EOR 23 1 89 4
MOR 0 0 0 0
E/M score 23 a 1a 89a 4 a 0.5
L382V
No. of hits
EOR 114 6 212 32
MOR 1 0 5 3
E/M score
114
6a
42.4
10.7
2.0

  • ↵ a One hit was assigned to the denominator to replace 0.