Structure-based mutation analysis GLA

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by Benjamin Drexler and Fabian Grandke

Introduction

In this task we analyse the structure of our protein to find out what effects the point mutations have. Therefor we create a mutated structure and compare it to the wild-type protein.

Structure Selection

There are several structure files available for our protein:

PDB ID Resolution [Å] ph-Value R-Factor Coverage [%]
1R46 3.25 8.0 0.262 99.7
1R47 3.45 8.0 0.285 99.5
3GXN 3.01 NULL 0.239 88.08
3GXP 2.20 NULL 0.204 81.9
3GXT 2.70 NULL 0.245 97.29
3GH2 2.30 4.6 0.178 97.32
3GH3 1.90 6.5 0.167 98.64
3GH4 2.30 4.6 0.166 99.86
3GH5 2.30 4.6 0.192 100
3LX9 2.04 6.5 0.178 98.92
3LXA 3.04 6.5 0.216 99.52
3LXB 2.85 6.5 0.227 99.3
3LXC 2.35 6.5 0.186 98.31

We set certain cutoffs to decide which structures are excluded:

  • ph-value: < 6.5
  • resolution: > 2.7

After we applied the cutoffs to our set of structures three were left (exclusion factors are colored red in the table). One of them was slightly better than the other ones so we decided to use 3HG3 (worse values are colored gray in the table). Additionally 3GH3 has the best resolution and R-factor (colored green).

Mutation Mapping

Energy Comparison

Gromacs

References

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