Structure-based mutation analysis
General
According to the UniProt entry about HFE_HUMAN are three 3D-structures of the HFE_HUMAN available, which are listed below. We have chosen the '1A6Z' because it has the best resolution, a very good R-Value (it measures the quality of the model obtained from the crystallographic data), a pH near the physiological optimum and is as good as complete. '1DE4' has a slightly better R-Value and pH, but this PDB also includes the transferrin receptor, which we do not need and do not want in our structure. '1C42' is only a hypothetical model, so we exclude it from further research.
All stereochemistrical properties of the structure are shown in the figure to the right<ref>Lebrón JA, Bennett MJ, Vaughn DE, Chirino AJ, Snow PM, Mintier GA, Feder JN, Bjorkman PJ.: Crystal structure of the hemochromatosis protein HFE and characterization of its interaction with transferrin receptor.</ref>.
| PDB | Method | Resolution (Å) | Chain | R-Value | R-Free | pH |
|---|---|---|---|---|---|---|
| 1A6Z | X-ray | 2.60 | A/C | 0.233 | 0.277 | 6.5 |
| 1C42 | model | - | A | - | - | - |
| 1DE4 | X-ray | 2.80 | A/D/G | 0.231 | 0.265 | 8.0 |
Mapping
Because we have no annotation about the active site so we just visualized the mutations at the '1A6Z' structure.
SCWRL
Energy comparison
References
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