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.
Department of Food Science and Technology, Cornell University, Geneva, New York 14456, USA. kjs3@cornell.edu
K J
KJ
Siebert
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