A comparative study of MHC Class-II HLA-DRβ1*0401-Col II and HLA-DRβ1*0101-HA complexes: a theoretical point of view

Constanza Cárdenas; José Luis Villaveces; Carlos Suárez; Mateo Obregón; Marysol Ortiz; Manuel Elkin Patarroyo

doi:10.1016/j.jsb.2004.08.003

A comparative study of MHC Class-II HLA-DRβ10401-Col II and HLA-DRβ10101-HA complexes: a theoretical point of view

Constanza Cárdenas, José Luis Villaveces, Carlos Suárez, Mateo Obregón, Marysol Ortiz, Manuel Elkin Patarroyo

Research output: Contribution to journal › Article › peer-review

Abstract

A study was performed on the HLA-DRβ1*0401–collagen II peptide complex using the computation of electronic multipolar variables proposed by us previously. Furthermore, these results were compared with those obtained for the HLA-DRβ1*0101–haemaglutinin peptide complex studied by us with the same tools, confirming that Pocket 1 for this new complex is also the most important pocket for the interaction between the presenting molecule and the presented peptide. The pocket hierarchy established for HLA-DRβ1*0401 allele was P1≫P9≈P7>P6>P4, whilst a P1≫P4>P9≈P7>P6 pocket hierarchy was found for HLA-DRβ1*0101, showing how the relative importance of the pockets distinguishes the two alleles. There are high correlation levels with experimental results (when possible), again confirming the validity of using calculated values for electronic multipolar variables as a useful tool for studying interactions between immune system molecules and peptides.

Original language	English
Pages (from-to)	38 - 52
Journal	Journal of Structural Biology
Volume	149
Issue number	1
Early online date	8 Oct 2004
DOIs	https://doi.org/10.1016/j.jsb.2004.08.003
Publication status	Published - Jan 2005

Keywords

Multipoles analysis
Electrostatic interactions
MHC–peptide interactions

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10.1016/j.jsb.2004.08.003

http://www.sciencedirect.com/science/article/pii/S1047847704001510

Cite this

@article{db6dac05eeb54ca186926d0d2885226e,

title = "A comparative study of MHC Class-II HLA-DRβ1*0401-Col II and HLA-DRβ1*0101-HA complexes: a theoretical point of view",

abstract = "A study was performed on the HLA-DRβ1*0401–collagen II peptide complex using the computation of electronic multipolar variables proposed by us previously. Furthermore, these results were compared with those obtained for the HLA-DRβ1*0101–haemaglutinin peptide complex studied by us with the same tools, confirming that Pocket 1 for this new complex is also the most important pocket for the interaction between the presenting molecule and the presented peptide. The pocket hierarchy established for HLA-DRβ1*0401 allele was P1≫P9≈P7>P6>P4, whilst a P1≫P4>P9≈P7>P6 pocket hierarchy was found for HLA-DRβ1*0101, showing how the relative importance of the pockets distinguishes the two alleles. There are high correlation levels with experimental results (when possible), again confirming the validity of using calculated values for electronic multipolar variables as a useful tool for studying interactions between immune system molecules and peptides.",

keywords = "Multipoles analysis, Electrostatic interactions, MHC–peptide interactions",

author = "Constanza C{\'a}rdenas and Villaveces, {Jos{\'e} Luis} and Carlos Su{\'a}rez and Mateo Obreg{\'o}n and Marysol Ortiz and Patarroyo, {Manuel Elkin}",

year = "2005",

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T1 - A comparative study of MHC Class-II HLA-DRβ1*0401-Col II and HLA-DRβ1*0101-HA complexes: a theoretical point of view

AU - Cárdenas, Constanza

AU - Villaveces, José Luis

AU - Suárez, Carlos

AU - Obregón, Mateo

AU - Ortiz, Marysol

AU - Patarroyo, Manuel Elkin

PY - 2005/1

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N2 - A study was performed on the HLA-DRβ1*0401–collagen II peptide complex using the computation of electronic multipolar variables proposed by us previously. Furthermore, these results were compared with those obtained for the HLA-DRβ1*0101–haemaglutinin peptide complex studied by us with the same tools, confirming that Pocket 1 for this new complex is also the most important pocket for the interaction between the presenting molecule and the presented peptide. The pocket hierarchy established for HLA-DRβ1*0401 allele was P1≫P9≈P7>P6>P4, whilst a P1≫P4>P9≈P7>P6 pocket hierarchy was found for HLA-DRβ1*0101, showing how the relative importance of the pockets distinguishes the two alleles. There are high correlation levels with experimental results (when possible), again confirming the validity of using calculated values for electronic multipolar variables as a useful tool for studying interactions between immune system molecules and peptides.

AB - A study was performed on the HLA-DRβ1*0401–collagen II peptide complex using the computation of electronic multipolar variables proposed by us previously. Furthermore, these results were compared with those obtained for the HLA-DRβ1*0101–haemaglutinin peptide complex studied by us with the same tools, confirming that Pocket 1 for this new complex is also the most important pocket for the interaction between the presenting molecule and the presented peptide. The pocket hierarchy established for HLA-DRβ1*0401 allele was P1≫P9≈P7>P6>P4, whilst a P1≫P4>P9≈P7>P6 pocket hierarchy was found for HLA-DRβ1*0101, showing how the relative importance of the pockets distinguishes the two alleles. There are high correlation levels with experimental results (when possible), again confirming the validity of using calculated values for electronic multipolar variables as a useful tool for studying interactions between immune system molecules and peptides.

KW - Multipoles analysis

KW - Electrostatic interactions

KW - MHC–peptide interactions

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SP - 38

EP - 52

JO - Journal of Structural Biology

JF - Journal of Structural Biology

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