Table 2. NBO Orbital Stabilization (from Perturbation Theory Contributions) Results for the Interactions between the β-Lactamase, CTX-M, and the CFX Liganda.
| protonation state | residue | NBO analysis | percentage of total NBO orbital stabilization for the state |
|---|---|---|---|
| A | H2O | 4.5 | 4% |
| A | H2O | 1.4 | 1% |
| A | H2O | 16.7 | 16% |
| A | H2O | 9.3 | 9% |
| A | H2O | 13.5 | 13% |
| A | H2O | 21.9 | 22% |
| A | Asn104 | 3.5 | 4% |
| A | Ser237 | 19.9 | 20% |
| A | Ser237 | 10.9 | 11% |
| B | H2O | 2.8 | 2% |
| B | H2O | 26.9 | 17% |
| B | H2O | 30.8 | 19% |
| B | H2O | 11.7 | 7% |
| B | H2O | 1.7 | 1% |
| B | H2O | 1.2 | 1% |
| B | H2O | 0.8 | 0% |
| B | H2O | 1.4 | 1% |
| B | Ser70 | 14.9 | 9% |
| B | Thr235 | 11.7 | 21% |
| B | Lys234 | 0.5 | 0% |
| B | Ser237 | 25.2 | 16% |
| B | Ser237 | 6.1 | 4% |
| B | Gly238 | 1.9 | 1% |
a
All NBO values are in kcal mol–1 (all interactions LP → σ*).