Table 2.
Distances, angles and dihedral constraints used in the modelling of CuB and CuC copper-binding sites in the AMO model structure
| Constrained atoms | Distance | |
|---|---|---|
| CuB(II)-His38(N) | 2.2 ± 0.1 | |
| CuB(II)-His38(Nδ) | 1.8 ± 0.1 | |
| CuB(II)-His142(Nε) | 2.1 ± 0.1 | |
| CuB(II)-His144(Nε) | 1.9 ± 0.1 | |
| CuC(II)-Asp136(Oδ1) | 2.0 ± 0.1 | |
| CuC(II)-His140/153(Nε) | 1.9 ± 0.1 | |
| CuC(II)-Water(O) | 1.9 ± 0.1 | |
| Bonded atoms | Constrained atoms | Angle |
| Cu(II)-His(N) | Cu(II)-His(N)-His(Cα) | 109 ± 5 |
| Cu(II)-His(Nδ) | Cu(II)-His(Nδ)-His(Cγ) | 120 ± 10 |
| Cu(II)-His(Nδ)-His(Cε) | 120 ± 10 | |
| Cu(II)-His(Nε) | Cu(II)-His(Nε)-His(Cδ) | 120 ± 10 |
| Cu(II)-His(Nε)-His(Cε) | 120 ± 10 | |
| Cu(II)-Asp(Oδ1) | Cu(II)-Asp(Oδ1)-His(Cγ) | 109 ± 5 |
| Bonded atoms | Constrained atoms | Dihedral |
| Cu(II)-His(Nδ) | Cu(II)-His(Nδ)-His(Cε)-His(Nε) | 180 ± 10 |
| Cu(II)-His(Nδ)-His(Cγ)-His(Cδ) | 180 ± 10 | |
| Cu(II)-His(Nε) | Cu(II)-His(Nε)-His(Cε)-His(Nδ) | 180 ± 10 |
| Cu(II)-His(Nε)-His(Cδ)-His(Cγ) | 180 ± 10 | |
All constraints in the form “average distance ± 1 standard deviation”. Distances are in Angstroms while angles and dihedrals are in degrees