Difference between revisions of "Canavan Disease: Task 09 - Supplement"
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| − | ! colspan="6" style="background:#87CEFA;" width="500"| Minimization of foldX |
+ | ! colspan="6" style="background:#87CEFA;" width="500"| Minimization of foldX Structures |
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! rowspan="2" style="background:#BFBFBF;"| Mutation |
! rowspan="2" style="background:#BFBFBF;"| Mutation |
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Latest revision as of 19:18, 4 September 2013
Link back to Task 09: Structure-based Mutation Analysis
FoldX
Complete and detailed energy calculation output by foldX
<figtable id="foldX">
| foldX Result List | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Mutation | Total Energy | Backbone Hbond | Sidechain Hbond | Van der Waals | Electrostatics | Solvation Polar | Solvation Hydrophobic | Van der Waals Clashes | Entropy Sidechain | Entropy Mainchain |
| Wildtype | 144.46 | -348.85 | -111.78 | -750.45 | -36.46 | 985.82 | -998.14 | 75.54 | 374.56 | 930.45 |
| Asn121Asp | 145.46 | -348.38 | -112.53 | -750.20 | -35.65 | 987.17 | -998.00 | 75.59 | 373.86 | 929.57 |
| His21Pro | 145.85 | -349.14 | -110.89 | -748.05 | -35.60 | 980.22 | -997.07 | 73.77 | 372.49 | 931.09 |
| Pro149Ala | 148.04 | -348.85 | -111.78 | -750.34 | -36.46 | 987.21 | -998.03 | 74.87 | 374.16 | 930.76 |
| Pro257Arg | 149.63 | -349.67 | -112.74 | -750.59 | -36.69 | 988.68 | -997.85 | 75.54 | 375.35 | 931.92 |
| Thr166Ile | 147.35 | -347.52 | -112.78 | -751.45 | -36.74 | 988.51 | -1000.35 | 78.16 | 374.57 | 929.25 |
</figtable>
<figtable id="foldX2">
| foldX Result List | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutation | Sloop_Entropy | Mloop_Entropy | Cis_Bond | Torsional Clash | Backbone Clash | Helix Dipole | Water Bridge | Disulfide | Electrostatic Kon | Partial Covalent Bonds | Energy Ionisation | Entropy Complex |
| Wildtype | 0.00 | 0.00 | 8.08 | 53.11 | 357.94 | -3.05 | -6.28 | 0.00 | -1.13 | -29.63 | 2.66 | 0.00 |
| Asn121Asp | 0.00 | 0.00 | 8.08 | 51.67 | 357.74 | -3.13 | -4.45 | 0.00 | -1.17 | -29.63 | 2.66 | 0.00 |
| His21Pro | 0.00 | 0.00 | 8.08 | 52.01 | 356.94 | -3.02 | -5.11 | 0.00 | -1.13 | -24.30 | 2.51 | 0.00 |
| Pro149Ala | 0.00 | 0.00 | 6.95 | 55.14 | 358.44 | -3.05 | -4.45 | 0.00 | -1.13 | -29.63 | 2.66 | 0.00 |
| Pro257Arg | 0.00 | 0.00 | 8.08 | 53.22 | 358.75 | -3.05 | -4.45 | 0.00 | -1.13 | -29.63 | 2.66 | 0.00 |
| Thr166Ile | 0.00 | 0.00 | 8.08 | 53.22 | 357.95 | -3.05 | -4.45 | 0.00 | -1.13 | -29.63 | 2.67 | 0.00 |
</figtable>
Minimization
Exact numbers used to create the energy development plot:
<figtable id="energy_comp">
| Minimization of foldX Structures | |||||
|---|---|---|---|---|---|
| Mutation | Iteration | ||||
| #1 | #2 | #3 | #4 | #5 | |
| Wildtype | -15030 | -15133 | -14690 | -14689 | -14445 |
| Asn121Asp | -14958 | -15062 | -14610 | -14617 | -14391 |
| His21Pro | -14962 | -15069 | -14624 | -14624 | -14389 |
| Pro129Ala | -15049 | -15148 | -14708 | -14712 | -14468 |
| Pro257Arg | -14991 | -15094 | -14644 | -14648 | -14406 |
| Thr166Ile | -14128 | -15026 | -14711 | -14290 | -14301 |
