Structural data of CYP1A1 mutants with docked DTIC orientated for productive N-demethylation
RMSD is calculated from the Cα backbone compared with that of the wild-type CYP1A1 template. DTIC orientation is based on the distance of the α-carbon targeted for N-dealkylation from the heme iron and its angle relative to the planar heme (see Materials and Methods).
| Mutant | RMSD | DTIC Orientation | |
|---|---|---|---|
| ° | Å | ||
| S116A | 0.1307 | 95.2 | 6.2 |
| S122A | 0.0287 | 99.7 | 5.5 |
| S122T | 0.0408 | 115.2 | 4.3 |
| F123A | 0.0739 | 114.6 | 4.8 |
| E161K | 0.0718 | 126.3 | 4.3 |
| E166Q | 0.0512 | 105.3 | 5.0 |
| V191M | 0.058 | 106.8 | 4.9 |
| F224A | 0.1327 | 106.0 | 4.7 |
| V228T | 0.0978 | 108.2 | 5.8 |
| E256K | 0.0680 | 95.4 | 6.8 |
| Y259F | 0.1174 | 120.4 | 4.0 |
| N309T | 0.0631 | 102.8 | 5.7 |
| L312F | 0.0652 | 92.2 | 6.5 |
| D313A | 0.0434 | 101.7 | 4.5 |
| D313N | 0.0678 | 122.6 | 4.1 |
| G316V | 0.0449 | 132.6 | 2.9 |
| A317G | 0.0297 | 111.7 | 4.5 |
| D320A | 0.0693 | 102.6 | 5.2 |
| T321G | 0.0525 | 124.5 | 3.8 |
| T321P | 0.0728 | 113.8 | 4.3 |
| T321S | 0.0212 | 110.8 | 5.0 |
| V322A | 0.0441 | 119.5 | 4.5 |
| I386G | 0.0326 | 115.5 | 4.9 |
| I386V | 0.0359 | 127.1 | 3.9 |
| I458P | 0.0362 | 112.2 | 4.5 |
| I458V | 0.0505 | 106.4 | 4.8 |
| T497S | 0.1016 | 123.4 | 4.7 |