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Thus, in order to improve the success rate of computational full-sequence design methods, we recommend that multiple template structures are used.
Positions of ligands on superimposed template structures are then clustered into consensus binding sites.
Although producing accurate models remains a challenge when only distantly related template structures are available, it has been suggested that sequence alignment is the bottleneck in this process, as quite accurate models can be produced if a "perfect" sequence alignment is known.
The secondary structures of template structures are assigned by DSSP [68].
For threading alignment, initial profiles representing the template structures are generated from the first four eigenvectors of the contact matrices.
The residue solvent accessibilities of query sequence are predicted by Real-SPINE [25] while residue solvent accessibilities of template structures are calculated from DSSP [30] and normalized by unfolded solvent accessible surface areas [32].
Similar(50)
In order to avoid threats related to the use of a single group, the four treatments (use case template structures) were used for all the subjects.
A set of potential template structures was created using five GPCRs with experimental structures (Table 1).
The template structures were superimposed using Sybyl 8.0 (Tripos Inc., St. Louise, Missouri, 63144, USA).
Eleven template structures were selected with E-values ranging from 10−20 to 10−24 for subsequent modeling.
Secondary structure assignments for the template structures were generated from their PDB coordinates using Stride software [46].
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