The function returns a dataframe reporting the S-aromatic motifs found for the protein of interest.
Arguments
pdb
either the path to the PDB file of interest or the 4-letters identifier.
threshold
distance in ångströms, between the S atom and the aromatic ring centroid, used as threshold.
onlySaro
logical, if FALSE the output includes information about Met residues that are not involved in S-aromatic motifs.
Author
Juan Carlos Aledo
Details
For each methionyl residue taking place in a S-aromatic motif, this function computes the aromatic residues involved, the distance between the delta sulfur and the aromatic ring's centroid, as well as the angle between the sulfur-aromatic vector and the normal vector of the plane containing the aromatic ring.
References
Reid, Lindley & Thornton, FEBS Lett. 1985, 190, 209-213.