Research Article
Density Functional Theory Study on Metal-Binding Energies for Human Serum Transferrin-Metal Complexes
Table 1
Bond lengths between each metal ion and its ligands (calculation data and experimental data of the crystal structure).
| | Spin | Asp63(O) | His249(N) | Tyr95(O) | Tyr188(O) | (O) | (O) | Ionic radius* | | | (Å) | (Å) | (Å) | (Å) | (Å) | (Å) | (Å) |
| | Fe(II) | 6 | 2.06 | 2.16 | 2.03 | 2.07 | 2.03 | 2.04 | 0.65 | | Fe(III)** | | 2.03 | 2.04 | 1.97 | 1.80 | 2.06 | 2.24 | |
| | Ga(III) | 1 | 2.14 | 2.01 | 1.98 | 2.23 | 1.99 | 2.02 | 0.62 | | Al(III) | 1 | 1.97 | 2.04 | 1.91 | 1.98 | 2.09 | 1.93 | 0.54 | | Cu(II) | 2 | 2.33 | 2.07 | 2.37 | 2.21 | 1.87 | 2.25 | 0.73 | | Zn(II) | 1 | 2.01 | 2.05 | 2.72 | 7.04 | 1.96 | 2.15 | 0.74 | | Ni(II) | 3 | 2.26 | 2.16 | 2.24 | 2.18 | 2.02 | 2.04 | 0.69 |
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*Ionic radius of metal [6].
**From the crystal structure of iron-loaded N-lobe human serum Tf (PDB ID: 1A8E) [3].
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