Modeling the Peptide−T Cell Receptor Interaction by the Comparative Molecular Similarity Indices Analysis−Soft Independent Modeling of Class Analogy Technique
| العنوان: | Modeling the Peptide−T Cell Receptor Interaction by the Comparative Molecular Similarity Indices Analysis−Soft Independent Modeling of Class Analogy Technique |
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| المؤلفون: | Irini Doytchinova, Darren R. Flower |
| المصدر: | Journal of Medicinal Chemistry. 49:2193-2199 |
| بيانات النشر: | American Chemical Society (ACS), 2006. |
| سنة النشر: | 2006 |
| مصطلحات موضوعية: | Models, Molecular, Molecular model, Stereochemistry, T cell, Amino Acid Motifs, Static Electricity, Receptors, Antigen, T-Cell, Peptide, HLA-A3 Antigen, Crystallography, X-Ray, Epitope, Epitopes, chemistry.chemical_compound, Antigen, Drug Discovery, medicine, Amino Acids, chemistry.chemical_classification, Molecular Structure, T-cell receptor, Peptide T, Hydrogen Bonding, Amino acid, medicine.anatomical_structure, chemistry, Molecular Medicine, Peptides, Hydrophobic and Hydrophilic Interactions |
| الوصف: | A set of 38 epitopes and 183 non-epitopes, which bind to alleles of the HLA-A3 supertype, was subjected to a combination of comparative molecular similarity indices analysis (CoMSIA) and soft independent modeling of class analogy (SIMCA). During the process of T cell recognition, T cell receptors (TCR) interact with the central section of the bound nonamer peptide; thus only positions 4-8 were considered in the study. The derived model distinguished 82% of the epitopes and 73% of the non-epitopes after cross-validation in five groups. The overall preference from the model is for polar amino acids with high electron density and the ability to form hydrogen bonds. These so-called "aggressive" amino acids are flanked by small-sized residues, which enable such residues to protrude from the binding cleft and take an active role in TCR-mediated T cell recognition. Combinations of "aggressive" and "passive" amino acids in the middle part of epitopes constitute a putative TCR binding motif. |
| تدمد: | 1520-4804 0022-2623 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b11767befeda2618b76a9ba6546d402Test https://doi.org/10.1021/jm050876mTest |
| رقم الانضمام: | edsair.doi.dedup.....0b11767befeda2618b76a9ba6546d402 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15204804 00222623 |
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