PMID: 11341944May 9, 2001Paper

PLS modeling of chimeric MS04/MSH-peptide and MC1/MC3-receptor interactions reveals a novel method for the analysis of ligand-receptor interactions

Biochimica Et Biophysica Acta
Peteris PrusisJarl E S Wikberg

Abstract

A novel method has been developed for the analysis of ligand-receptor interactions. The method utilizes binding data generated from the analysis of chimeric proteins with chimeric peptides. To each chimeric part of the peptide and receptor are assigned descriptors, thus creating a matrix of X descriptors. These descriptors are then correlated with the experimentally determined interaction binding affinities for each chimeric receptor/peptide pair by use of partial least-squares projection to latent structures (PLS). The method was applied to analyze the interactions of chimeric MSH-peptides with wild-type MC1 and MC3 receptors, and MC1/MC3 receptor chimeras (in total 40 peptide-receptor combinations). Two types of PLS models could be created, one that revealed the relationships between receptor and peptide structure and peptide binding pK(i) values (i.e., affinity) (R2 and Q2 being 0.71 and 0.62, respectively), and another that revealed the relationships between peptide and receptor structure and peptide-receptor selectivity (R2 and Q2 being 0.64 and 0.57, respectively). After addition of cross-terms these models improved significantly; the R2 and Q2 being 0.93 and 0.75 for affinity, and 0.92 and 0.72 for selectivity, respectiv...Continue Reading

References

Nov 5, 1997·The Journal of Biological Chemistry·M SzardeningsJ E Wikberg
Aug 12, 1999·European Journal of Pharmacology·J E Wikberg

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Citations

Aug 24, 2005·Biochemistry·Irina D PogozhevaHenry I Mosberg
Mar 23, 2002·Protein Science : a Publication of the Protein Society·Maris LapinshJarl E S Wikberg
Mar 24, 2006·BMC Bioinformatics·Peteris PrusisJarl E S Wikberg
Apr 12, 2008·BMC Bioinformatics·Maris LapinsJarl E S Wikberg
Dec 15, 2007·Bioorganic & Medicinal Chemistry Letters·Xue-Wei LiuFrank H Ebetino
Jul 10, 2003·Annals of the New York Academy of Sciences·J E S WikbergP Prusis
Jul 10, 2003·Annals of the New York Academy of Sciences·Glenn L MillhauserIra Gantz
Jul 12, 2010·Molecular Informatics·Helena StrömbergssonJarl E S Wikberg
Apr 2, 2003·Biophysical Journal·Eva K FreyhultMats G Gustafsson
Jul 12, 2017·Molecular Informatics·Natacha CerisierAnne-Claude Camproux
May 2, 2002·Protein Engineering·Peteris PrusisJarl E S Wikberg
Dec 19, 2017·Chemical Biology & Drug Design·Behnam Rasti, Seyyedeh Shirin Shahangian
Oct 27, 2014·Journal of Computer-aided Molecular Design·Sunanta NabuVirapong Prachayasittikul
Oct 22, 2008·Journal of Chemical Information and Modeling·Helena StrömbergssonTorgeir R Hvidsten
Oct 15, 2013·Journal of Chemical Information and Modeling·Vigneshwari SubramanianGerd Wohlfahrt
Feb 1, 2012·Journal of Medicinal Chemistry·Peter C AndersonJoseph S Schoeniger
Nov 9, 2007·The Journal of Physical Chemistry. B·Ernesto Estrada

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