Task 9: Structure-based mutation analysis
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| PDB ID | Res [A] | R-value (obs) | pH | missing residues | coverage |
|---|---|---|---|---|---|
| 1A6Z | 2.60 | 2.33 | 6.5 | 1-3 | 83.4% |
| 1DE4 | 2.80 | 2.31 | 8.0 | 1-3 | 83.4% |
Lab_Journal_Hemochromatosis_Task9
Contents
Structure Selection
From the two available structures, we chose 1A6Z, because it has a slightly higher resolution and a nearly identical resolution compared to 1DE4. On the downside, 1A6Z was resolved at a pH value of 6.5, which is more distant to the physiological pH than the resolution pH of 1DE4. 1A6Z was chosen nevertheless, because it was used in all previous tasks, in order to keep consistency.
Mutations
| Mutation | Disease causing ? |
| Val53Met | Yes |
| His63Asp | Yes |
| Met97Ile | No |
| Thr217Ile | No |
| Cys282Tyr | Yes |
Structure Mutation using SCWRL
Structure Mutation using foldX
Minimisation
| Method | Mutation | Iter. 1 | Iter. 2 | Iter. 3 | Iter. 4 | Iter. 5 |
|---|---|---|---|---|---|---|
| WT | - | -3724.15 | -5003.51 | -5118.38 | -5198.32 | -5301.44 |
| scwrl | V53M | -5022.73 | -5295.74 | -5154.72 | -5272.51 | -5260.4 |
| H63D | -4940.57 | -5212.88 | -5084.45 | -5190.74 | -5189.68 | |
| M97I | -5025.31 | -5291.5 | -5146.59 | -5247.72 | -5246.2 | |
| T217I | -5037.72 | -5307.97 | -5171.54 | -5277.0 | -5269.32 | |
| C282Y | -2596.78 | -5107.77 | -5037.12 | -5159.07 | -5191.73 | |
| foldx | 1a6z_a_1 | -5323.9 | -5544.42 | -5450.03 | -5377.19 | -5436.94 |
| 1a6z_a_2 | -5284.49 | -5493.82 | -5437.69 | -5364.69 | -5454.72 | |
| 1a6z_a_3 | -5264.67 | -5482.17 | -5405.78 | -5343.15 | -5255.85 | |
| 1a6z_a_4 | -5275.89 | -5492.39 | -5416.59 | -5343.98 | -5431.55 | |
| 1a6z_a_5 | -3376.95 | -5217.05 | -5194.04 | -5231.15 | -5290.49 |
