Homology based structure prediction (Phenylketonuria)

Summary

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Model calculation

Lab journal

Modeller

Single template modeling

</figure> </figure> </figure>

Structure of target 2pah (green) and template 1j8u (purple) superimposed. For the creation of the superimposed structure Modeller was used.

Structure of target 2pah (green) and template 2phm(purple) superimposed. For the creation of the superimposed structure Modeller was used.

Structure of target 2pah (green) and template 3luy (purple) superimposed. For the creation of the superimposed structure Modeller was used.

<figure id="mod_1j8u">

<figure id="mod_2phm">

<figure id="mod_3luy">

The LGA-RMSD of 1j8u is 0.73 and has a sequence identity of 100% to 2pah, for that reason we also modelled 2phm (<xr id="mod_2phm"/>) with a LGA-RMSD of 0.88 and sequence identity of 89.7%.

3luy has a LGA-RMSD of 3.30 and a sequence identity of 22%.

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Multiple alignments

</figure> </figure> </figure>

Structure of target 2pah (green) and alignment of templates 1j8u, 2phm, 1qey and 1phz (purple) superimposed. For the creation of the superimposed structure Modeller was used.

Structure of target 2pah (green) and alignment of templates 1j8u, 2phm, 3luy and 1wyp (purple) superimposed. For the creation of the superimposed structure Modeller was used.

Structure of target 2pah (green) and alignment of templates 3luy, 1wyp, 2v27 and 2qmx (purple) superimposed. For the creation of the superimposed structure Modeller was used.

<figure id="mod_1j8u">

<figure id="mod_2phm">

<figure id="mod_3luy">

Swissmodel

SwissModel ... <ref name="swissmodel"> Konstantin Arnold, Lorenza Bordoli, Jürgen Kopp and Torsten Schwede (2006): "The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling". Bioinformatics Vol.22(2): 195-201. doi:10.1093/bioinformatics/bti770 </ref>

</figure> </figure> </figure>

Structure of target 2pah (green) and template 1j8u (purple) superimposed. For the creation of the superimposed structure Swissmodell was used.

Structure of target 2pah (green) and template 2phn (purple) superimposed. For the creation of the superimposed structure Swissmodell was used.

Structure of target 2pah (green) and template 3luy (purple) superimposed. For the creation of the superimposed structure Swissmodell was used.

<figure id="swiss_1j8u">

<figure id="swiss_1j8u">

<figure id="swiss_3luy">

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iTasser

iTasser... <ref name="itasser"> Yang Zhang (2008): "[zhanglab.ccmb.med.umich.edu/papers/2008_2.pdf I-TASSER server for protein 3D structure prediction]". BMC Bioinformatics Vol.9: 40. doi:10.1186/1471-2105-9-40 </ref>

We used different cutoff values for the modelling:

• for 1J8U we did not set any cutoff
• for 2PHM we used a cutoff of 90% (only sequences under 90% identity are used)
• for 3LUY we used a cutoff of 35% (only sequences under 35% identity are used)

Model evaluation

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References

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