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We have used the Phyre2 web tool27 to select two templates for modelling the 3D structure of EnStef based on heuristics in order to maximise confidence, percentage identity, and amino acid alignment coverage.
The ICL1 of the TSHR TMD_In shows a small α helix similar to that observed in two of the three structures of GPCRs used as templates for modelling (Fig. 1 and Supplementary Fig. 1).
The ICL2 of the TSHR TMD_I shows a small α helix similar to that observed in some of the structures of GPCRs used as templates for modelling (Fig. 1 and Supplementary Fig. 1).
The ICL1 and ICL2 of the TSHR TMD_Ac show small α helices similar to those observed in some of the structures of GPCRs used as templates for modelling (Fig. 1 and Supplementary Fig. 1).
1XPA and 1D4U were used as templates for modelling hydra XPA in Swiss Model.
Structures with the highest identity were extracted from the Protein Data Bank and used as templates for modelling.
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Comparison with Thermus thermophilus aspartate aminotransferase (tAAT) and Trypanosoma cruzi tyrosine aminotransferase (tTAT), used as templates for modeling GTK/β-lyase, showed that the PLP-binding site of GTK/β-lyase is highly conserved.
To select templates for modeling the IL-3 receptor α-chain, we searched for its homologous sequences using BLAST (http://www.ncbi.nlm.nih.gov/blast) against PDB database.
The co-crystal structures of ABCB1 from the mouse model in complex with QZ59-RRR and QZ59-SSS inhibitors were used as templates for modeling site-1 and site-2, respectively; while apoprotein-ABCB1 was used as a template for modeling the site-3 and site-4.
We selected 18 representative structures with large variation in the relative position of the N/C-lobes, while avoiding overrepresentation of any kinase, as templates for modeling (Table S3).
Thanks to tight integration of sequence, structure and function information, MODexplorer provides a comprehensive overview of the features of the target protein and of its homologs, helps in detecting remote homologs and facilitates the selection of templates for modeling.
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