Data accompanying the paper on purine binding receptors
We defined the purine motif as follows:
[YF] x (~7-8) [RKH] x (~6-10) [WF][YF] x (~21-28) [YF] x [DN]
Multiple sequence alignments built using NCBI RefSeq sequences corresponding to the purine binding receptors are in the Alignment folder. Mafft was used to generate multiple sequence alignments. The positions corresponding to the purine motif in the purine_receptors_aln_linsi_ed.fa file are as follows:
[YF] (113) x (~7-8) [RKH] (126) x (~6-10) [WF][YF] (140) x (~21-28) [YF] (175) x [DN] (177)
The bayesian phylogenetic tree and the multiple sequence alignment used are in the Phylogeny folder. ProtTest 3 was used to determine the amino acid replacement model and MrBays - to construct a phylogenetic tree.
Structural models with docked ligands can be found in the Models folder. AlphaFold was used to create models and DiffDock - for molecular docking.
Detailed information about dCache_1PU containing proteins, purine motif variants, and taxonomy and isolation sources of the corresponding organisms can be found in the Metadata folder. HMMER, BLASTP, BioSample, TREND and custom python scripts were used to produce these data.