TABLE 2.
Coordination parameters derived from the optimized coordinates in gas phase. Distances are reported interatomic distances (in Angstroms) and angles (in degrees) are defined by the atom names (peptide residues are indicated in brackets).
| Distances (Å) | Angles (°) | ||||||
|---|---|---|---|---|---|---|---|
| Model 1 | |||||||
| (Met7)Sδ-Ag(I) | (Met12)Sδ-Ag(I) | (Met7)O-Ag(I) | (Met7)Sδ-Ag(I)-(Met12)Sδ | (Met7)Sδ-Ag(I)-(Met7)O | (Met12)Sδ-Ag(I)-(Met7)O | ||
| 2.57 | 2.58 | 2.43 | 153.7 | 98.1 | 105.1 | ||
| Model 2 | |||||||
| (His5)Nε2-Ag(I) | (Met12)Sδ-Ag(I) | (Ser10)O-Ag(I) | (Tyr11)O-Ag(I) | (His5)Nε2-Ag(I)-(Met12)Sδ | (His5)Nε2-Ag(I)-(Ser10)O | (Met12)Sδ-Ag(I)-(Tyr11)O | (Ser10)O-Ag(I)-(Tyr11)O |
| 2.27 | 2.57 | 2.58 | 2.53 | 149.7 | 112.1 | 110.3 | 72.4 |
| Model 3 | |||||||
| (His5)Nε2-Ag(I) | (His6)Nε2-Ag(I) | (Met7)Sδ-Ag(I) | (His6)O-Ag(I) | (His5)Nε2-Ag(I)-(His6)Nε2 | (His6)Nε2-Ag(I)-(Met7)Sδ | (Met7)Sδ-Ag(I)-(His6)O | (His6)O-Ag(I)-(His5)Nε2- |
| 2.34 | 2.45 | 2.66 | 2.94 | 121.5 | 107.1 | 82.8 | 74.9 |
| Model 4 | |||||||
| (His5)Nε2-Ag(I) | (His6)Nε2-Ag(I) | (His5)Nε2-Ag(I)-(His6)Nε2 | |||||
| 2.26 | 2.27 | 115.0 | |||||