Fig. 2.

The estimation of protein–peptide binding affinity. (A) The structure of the reference nine-residue peptide in the TPST-2 binding pocket as obtained from X-ray crystallography structure, with the sulfated tyrosine positioned as the sixth residue (Y⁰). The neighboring residues and their positions (superscript) relative to the tyrosine are also marked. (B) The probability density of peptide–enzyme binding scores (ΔΔG_bind) for the peptides both sulfated and non-sulfated peptides