Table 1. Complex Formation Energies and Distances for Ligand Models Interacting with N-Methylacetamide (“Leu145”).
| structure (chain) | ΔE (kcal/mol) of crystal structure geometry | distance Caro···O [Å] in crystal structure | best overall ΔE (kcal/mol) | ideal distance Caro···O [Å] |
|---|---|---|---|---|
| 5176 capped methyl (A) | –4.5 | 5.18 | –4.5 | 5.08 |
| 5176 capped methyl (B) | –4.8 | 5.10 | –4.8 | 5.10 |
| 5211 capped methyl (A) | –4.5 | 5.54 | –4.7 | 5.77 |
| 5211 capped methyl (B) | –3.4 | 5.45 | –4.7 | 5.75 |
| 5176 capped amine (A) | –9.2 | 5.18 | –9.8 | 4.98 |
| 5176 capped amine (B) | –9.9 | 5.10 | –10.3 | 4.90 |
| 5211 capped amine (A) | –8.8 | 5.54 | –8.8 | 5.57 |
| 5211 capped amine (B) | –8.1 | 5.45 | –8.7 | 5.65 |