Table 2.
Distance analysis of DFAcH moieties in experimental (8GD4 and 9EU0) and in silico (PS1) structures.
| ||||
|---|---|---|---|---|
| Distances | Tabulated Values [Å] a | 8GD4 [Å] | 9EU0 [Å] | PS1 [Å] |
| C2=O3 | 1.23 | 1.18 | 1.22 | 1.24 |
| C2-N4 | 1.47 σ/1.27 π | 1.42 | 1.35 | 1.39 |
| N4-N5 | 1.47 | 1.43 | 1.40 | 1.42 |
| N5-C6 | 1.47 | 1.44 | 1.35 | 1.34 |
| C6=O7 | 1.23 | 1.20 | 1.22 | 1.27 |
| Zn(II)-N4 | - | 2.02 | 2.32 | 2.06 |
| His573…N4 | - | 3.62 | - | 3.01 |
| His574…N5 | - | 2.78 | - | 2.68 |
| His573…O3 | - | 3.01 | 2.50 | - |
| His574…O7 | - | - | 2.37 | - |
| Tyr745…O3 | - | 2.74 | - | 2.61 |
| Tyr745…N4 | - | 3.75 | 2.51 | 4.25 |
| Tyr745…F | - | 2.65 | 2.37 | 3.41 |
a Reference values of bond length from X-ray and neutron structures [37]. σ,π Refer to the tabulated lengths of single and double C-N bonds.