Table 3. Intermolecular interactions of the C9-substituents (terminal atom) in the E/Z isomers with the hydrophobic residues in the active site of DHFR.
Distance (Å) between inhibitor C9 and | ||||
---|---|---|---|---|
Ile60 CD1 | Ile67 CD1 | Val115 CG2 | Thr56 CD1 | |
mDHFR E1 | 4.7 | 5.0 | 4.4 | 3.9 |
mDHFR Z1 | 3.9 | 4.3 | 3.7 | 3.6 |
hDHFR Z1 | 3.9 | 4.7 | 4.4 | 3.6 |
hDHFR Z3 | 3.6 | 4.5 | 3.4 | 3.5 |
hDHFR E2 | 4.2 | 4.3 | 4.0 | 4.1 |
hDHFR E4 | 3.5 | 4.5 | 4.0 | 3.5 |
hDHFR E5 | 4.2 | 3.9 | 3.5 | 3.8 |
hDHFR E6 | 3.9 | 4.5 | 3.5 | 3.4 |
hDHFR E7 | 4.5 | 4.4 | 3.5 | 3.9 |