Table 2. Comparison of F-atom contacts and bridge torsion angles for inhibitor 26 .
hDHFR26 | pcDHFR26 | ||
---|---|---|---|
Trifluoro contacts () | |||
3FAsp21 carbonyl | 3.5 | 3FIle65CG2 | 3.9 |
4FSer59carbonyl | 3.4 | 4FPhe69CE | 5.8 |
5FIle60CG | 3.9 | 5FIle123CD1 | 6.9 |
Bridge conformation () | |||
C7C6N9C1 | 3.9 | C7C6N9C1 | 33.2 |
C6N9C1C6 | 63.2 | C6N9C1C6 | 45.9 |
C7C6N9CH3 | 167.0 | C7C6N9CH3 | 152.0 |