Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. I. Recognition by two alpha beta T cell receptors.
作者： Didier Rognan , Anette Stryhn , Lars Fugger , Stig Lyngbæk , Jan Engberg
关键词: Receptor 、 Homology modeling 、 Docking (molecular) 、 Genetics 、 Biology 、 Protein structure 、 T-cell receptor 、 Peptide sequence 、 Computational biology 、 T cell 、 Major histocompatibility complex
摘要: A three-dimensional model of the complex between an Influenza Hemagglutinin peptide, Ha255-262, and its restricting element, mouse major histocompatibility (MHC) class I molecule, Kk, was built by homology modeling subsequently refined simulated annealing restrained molecular dynamics. Next, models two different T cell receptors (TCRs) both specific for Ha255-262/Kk were generated based on previously published TCR X-ray structures. Finally, guided recently structures ternary TCR/peptide/MHC-I complexes, successfully docked into model. We have used a systematic exhaustive panel 144 single amino acid substituted analogs to analyze MHC binding recognition parental viral peptide. This large body experimental data evaluate models. They found account well experimentally obtained data, lending considerable support proposed suggesting universal docking mode alpha beta TCRs MHC-peptide complexes. Such may also be useful in guiding future rational experimentation.
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sci-hub.se 参考文章(36)
Elvin A. Kabat, Sequences of proteins of immunological interest National Institutes of Health. ,(1991)
J.J. Lozano, E. López-de-Briñas, N.B. Centeno, R. Guigó, F. Sanz, Three-dimensional modelling of human cytochrome P450 1A2 and its interaction with caffeine and MeIQ Journal of Computer-aided Molecular Design. ,vol. 11, pp. 395- 408 ,(1997) , 10.1023/A:1007947411145
K. C. Garcia, M. Degano, R. L. Stanfield, A. Brunmark, M. R. Jackson, P. A. Peterson, L. Teyton, I. A. Wilson, An alphabeta T cell receptor structure at 2.5 A and its orientation in the TCR-MHC complex. Science. ,vol. 274, pp. 209- 219 ,(1996) , 10.1126/SCIENCE.274.5285.209
Didier Rognan, Stefan Krebs, Oliver Kuonen, José R. Lamas,, José A. López de Castro, Gerd Folkers, Fine specificity of antigen binding to two class I major histocompatibility proteins (B*2705 and B*2703) differing in a single amino acid residue Journal of Computer-aided Molecular Design. ,vol. 11, pp. 463- 478 ,(1997) , 10.1023/A:1007963901092
N. R. J. Gascoigne, P. J. Travers, B.-C. Sim, V alpha 3.2 selection in MHC class I mutant mice: evidence for an alternate orientation of TCR-MHC class I interaction. Journal of Immunology. ,vol. 159, pp. 3322- 3329 ,(1997)
D. Housset, The three-dimensional structure of a T-cell antigen receptor V alpha V beta heterodimer reveals a novel arrangement of the V beta domain The EMBO Journal. ,vol. 16, pp. 4205- 4216 ,(1997) , 10.1093/EMBOJ/16.14.4205
Frances C. Bernstein, Thomas F. Koetzle, Graheme J.B. Williams, Edgar F. Meyer, Michael D. Brice, John R. Rodgers, Olga Kennard, Takehiko Shimanouchi, Mitsuo Tasumi, The Protein Data Bank: a computer-based archival file for macromolecular structures. Journal of Molecular Biology. ,vol. 112, pp. 535- 542 ,(1977) , 10.1016/S0022-2836(77)80200-3
I.A. Fremont, D.H., Matsumura, M., Stura, E.A., Peterson, P.A. & Wilson, Crystal structures of two viral peptides in complex with murine MHC class I H-2Kb. Science. ,vol. 257, pp. 919- 927 ,(1994) , 10.1126/SCIENCE.1323877
Derek B Sant'Angelo, Greg Waterbury, Paula Preston-Hurlburt, Sangwook Tim Yoon, Ruslan Medzhitov, Soon-cheol Hong, Charles A Janeway, The Specificity and Orientation of a TCR to its Peptide–MHC Class II Ligands Immunity. ,vol. 4, pp. 367- 376 ,(1996) , 10.1016/S1074-7613(00)80250-2
R García, D Rognan, JR Lamas, A Marina, JA Lopez de Castro, None, AN HLA-B27 POLYMORPHISM (B*2710) THAT IS CRITICAL FOR T-CELL RECOGNITION HAS LIMITED EFFECTS ON PEPTIDE SPECIFICITY Tissue Antigens. ,vol. 51, pp. 1- 9 ,(1998) , 10.1111/J.1399-0039.1998.TB02941.X