Table 1.
The average* electrostatic interaction distances (Å)
| Ligand (atom)...enzyme (atom) or water | CHI·CHN (II) | CHI·CHN (I) | CHI·TS |
|---|---|---|---|
| 07...Thr48 (OG1) | 5.9 ± 0.6 | 2.8 ± 0.1 | 2.9 ± 0.2 |
| 07...Lys97 (NZ) | 6.8 ± 0.6 | 6.1 ± 0.4 | 2.7 ± 0.1 |
| 07...Tyr106 (OH) | 5.1 ± 0.5 | 5.0 ± 0.4 | 4.2 ± 0.3 |
| 07...Water (O)† | 3.2 ± 0.9 | 2.7 ± 0.2 | 3.0 ± 0.3 |
| 02′...Lys109 (NZ) | 7.3 ± 1.2 | 3.1 ± 0.7 | 2.8 ± 0.1 |
| 04...Glu105 (OE) | 5.1 ± 1.3 | 4.5 ± 4.4 | 3.7 ± 0.9 |
| 04′...Asn113 (ND2) | 3.9 ± 1.8 | 3.5 ± 0.5 | 7.1 ± 1.0 |
*
The values are averaged over the period of 400 to 1,000 ps, during which the ligands are in their equilibrium positions
†
The distance is between O7 of CHN (or TS) and the oxygen of the nearest water molecule in each system; i.e., Wat182 in CHI·CHN(I) and CHI·CHN(II), and Wat66 in CHI·TS (see Fig. 3)