TY - JOUR
T1 - A comparative study of MHC Class-II HLA-DRβ1*0401-Col II and HLA-DRβ1*0101-HA complexes
T2 - a theoretical point of view
AU - Cárdenas, Constanza
AU - Luis Villaveces, José
AU - Suárez, Carlos
AU - Obregón, Mateo
AU - Ortiz, Marysol
AU - Elkin Patarroyo, Manuel
PY - 2005/1
Y1 - 2005/1
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 - Electrostatic interactions
KW - MHC-peptide interactions
KW - Multipoles analysis
UR - http://www.scopus.com/inward/record.url?scp=11244293581&partnerID=8YFLogxK
U2 - 10.1016/j.jsb.2004.08.003
DO - 10.1016/j.jsb.2004.08.003
M3 - Article
C2 - 15629656
AN - SCOPUS:11244293581
SN - 1047-8477
VL - 149
SP - 38
EP - 52
JO - Journal of Structural Biology
JF - Journal of Structural Biology
IS - 1
ER -