WNTs are a family of signaling proteins involved in numerous biological processes, including morphogenesis, oncogenesis, cell migration and proliferation, cellular specialization, and tissue regeneration.

This study employs in silico methods to analyze the structure and properties of WNT proteins. Initially, we calculated the GRAVY score, aliphatic index, and instability index for 3911 WNT-related proteins across different biological species and performed a correlation analysis to examine relationships among these parameters.

In silico modeling of the WNT2B protein structure was performed, the topology of serine O-acylated with palmitoleic acid was generated, and a comparative molecular dynamics analysis of a WNT2B protein with and without O-acylation was conducted.

Files:

• WNT orthologs from Ensembl database: 19 fasta files (compressed in .zip).
• R scripts: 3indexes.R for calculation of aliphatic index, GRAVY, and instability index; correlation.R for correlation analysis between indexes and plot generating (compressed in .zip).
• Full dataset of WNT2B in silico structures (both homology and deep-learning models): 17 pdb files (compressed in .zip).
• O-palmitated serine topology (OPS, non-standard residue) for Charmm36 force field: ops.rtp, ops.hdb (compressed in .zip).