Task 5: Homology Modeling

Single template

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<figtable id="Modeller single">

Table 1:Template structures and their sequence identity to the target, as computed by Blast. The RMSD and TM score are given as a quality measure for the different models based on a pairwise sequence alignment with dynamic programming (std Alignment), pairwise sequence alignment with additional secondary structure information (2d Alignment) and manually curated alignments (curated Alignment).

Template	Seq. identity	std Alignment		2d alignment		curated Alignment
		TM score	RMSD	TM score	RMSD	TM score	RMSD
1QVO_A	39%	0.6241	3.647	0.5653	4.994
1S7X_A	29%	0.3355	15.806	0.2509	18.099
1CD1_A	21%	0.3640	18.066	0.4697	5.640

</figtable>

<xr id="Modeller single"/> lists the selected templates and the Modeller results for the different template structures and alignment methods. In addition to the standard pairwise sequence alignment based on dynamic programming, we also used Modeller's alignment.alig2dn() method to improve the alignment by including secondary structure information and improved the alignments manually. The RMSD and TM score are given for all models. The TM score ranges in the interval of (0, 1]. A value below 0.17 indicates a random similarity and a TM score above 0.5 corresponds to two structures with the same fold in CATH or SCOP (see TM score). Including the secondary structure information did only improve the model of the most distant homolog 1CD1_A.

<figtable id="pymol str. al.">

Figure 1:Superposition of the target 1A6Z_A (green), the template 1QVO_A (red) and the model (purple). Two different alignment methods were used to create the input alignment. for Modeller.

a) classical pairwise sequence alignment

b) inclusion of secondary structure information in the alignment

</figtable>

<figtable id="pymol str. al.">

Figure 2:Superposition of the target 1A6Z_A (green), the template 1S7X_A (red) and the model (purple). Two different alignment methods were used to create the input alignment. for Modeller.

a) classical pairwise sequence alignment

b) inclusion of secondary structure information in the alignment

</figtable>

<figtable id="pymol str. al.">

Figure 3:Superposition of the target 1A6Z_A (green), the template 1CD1_A (red) and the model (purple). Two different alignment methods were used to create the input alignment. for Modeller.|} </figtable> MSA:

"close" homology
1rjz_D	0.34
1zag_A	0.36
1QVO_A	0.39

distant homology:
3huj_C	0.23
1cd1_A	0.21
1VZY_A	0.14

MIX:

1cd1_A 0.21

1QVO_A 0.39

a) classical pairwise sequence alignment

b) inclusion of secondary structure information in the alignment