TABLE 4

Changes in distance between CYP3A7 wild-type and mutants

Homology models of K224T, K244E, and K262E were constructed by replacing Lys224, Lys244, and Lys262 in CYP3A7 wild-type (WT) with Thr224, Glu244, and Glu262. These models were fully minimized under conditions described under Materials and Methods.


CYP3A7s

Residue

Atom

Residue

Atom

Distance
Å
WT Lys224 Nζ Asp217 Oδ-2 9.946
Lys224 Nζ Asp217 Oa 9.026
Lys224 Nζ Val220 Oa 5.565
Lys224 Hζ-1 Val220 Oa 5.323
Lys224 Nζ Leu221 Oa 7.711
Lys244 Nζ Arg243 Nη-1 13.709
Lys244 Nζ Arg243 Nη-2 12.785
Lys244 Nζ Ser247 Oγ 10.729
Lys262 Nζ None
K224T Thr224 Oγ Val220 Oa 2.917
Thr224 Hγ Val220 Oa 1.969
Thr224 Oγ Asp217 Oδ-1 9.999
Thr224 Oγ Asp217 Oδ-2 8.54
Thr224 Oγ Leu221 Oa 3.088
K244E Glu244 Oϵ-2 Arg243 Nη-1 11.754
Glu244 Oϵ-2 Arg243 Hη-2 10.597
Glu244 Oϵ-2 Ser247 Oγ 9.146
Glu244 Oϵ-2 Ser247 Hγ 9.071
K262E
None




  • a Carbonyl oxygen atom of main chain.