Quantitative structure-activity relationship modeling of peptide and protein behavior as a function of amino acid composition.
A quantitative structure-activity relationship (QSAR) modeling approach based on the location of each amino acid along three axes obtained by principal component analysis (called z scores) was extended to physical and functional properties of proteins, where the proportion of particular amino acids rather than a precise sequence is the determining factor. Coomassie Brilliant Blue spectral responses to amino acid homopolymers (R = 0.926) and proteins, either as a function of their contents of six basic and aromatic amino acids (R = 0.976) or as a function of the contributions of these amino acids to the three z scores (R = 0.935), were modeled. The ultraviolet absorbance of proteins was modeled in terms of the z score contributions of tyrosine, tryptophan, and cysteine (R = 0.995). Modeling many protein functional properties in this manner appears to be possible. An approach to modeling peptide behaviors that depend on short sequences of amino acids was also considered.
Siebert
K J
KJ
Department of Food Science and Technology, Cornell University, Geneva, New York 14456, USA. kjs3@cornell.edu
D000595:Amino Acid Sequence; D000596:Amino Acids / Q000032:analysis / Q000737:chemistry*; D004151:Dipeptides / Q000737:chemistry; D007202:Indicators and Reagents; D010455:Peptides / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012394:Rosaniline Dyes; D013056:Spectrophotometry, Ultraviolet; D013649:Taste
D000596:Amino Acids; D004151:Dipeptides; D007202:Indicators and Reagents; D010455:Peptides; D011506:Proteins; D012394:Rosaniline Dyes; C004692:coomassie Brilliant Blue