Variations in the electrostatic landscape of class II human leukocyte antigen molecule induced by modifications in the myelin basic protein peptide: a theoretical approach.

PloS One
William A AgudeloManuel E Patarroyo

Abstract

The receptor-ligand interactions involved in the formation of the complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed in the Class II Human Leukocyte Antigen (HLA)--Myelin Basic Protein (MBP) peptide complex (HLA-DRbeta1*1501-MBP) using a multipolar molecular electrostatic potential approach. The Human Leukocyte Antigen--peptide complex system was divided into four pockets together with their respective peptide fragment and the corresponding occupying amino acid was replaced by each of the remaining 19 amino acids. Partial atomic charges were calculated by a quantum chemistry approach at the Hatree Fock/3-21*G level, to study the behavior of monopole, dipole and quadrupole electrostatic multipolar moments. Two types of electrostatic behavior were distinguished in the pockets' amino acids: "anchoring" located in Pocket 1 and 4, and "recognition" located in Pocket 4 and 7. According to variations in the electrostatic landscape, pockets were ordered as: Pocket 1>Pocket 9>>Pocket 4 approximately Pocket 7 which is in agreement with the binding ability reported for Class II Major Histocompatibility Complex po...Continue Reading

References

Feb 1, 1994·Immunology Today·G AnderssonS Sigurdardóttir
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 1, 1996·Biopolymers·M F SannerJ C Spehner
Oct 23, 1998·The Journal of Experimental Medicine·K J SmithK W Wucherpfennig
Sep 29, 2004·Biochemical and Biophysical Research Communications·Constanza CárdenasManuel Elkin Patarroyo
Oct 30, 2004·Chembiochem : a European Journal of Chemical Biology·Manuel Elkin PatarroyoJaiver Rosas
Jan 5, 2005·Journal of Structural Biology·Constanza CárdenasManuel Elkin Patarroyo
Apr 13, 2005·Biochemical and Biophysical Research Communications·Constanza CárdenasManuel E Patarroyo
Jun 23, 2006·Immunogenetics·Carlos F SuárezRaúl Rodriguez
Jun 24, 2006·Journal of Molecular Graphics & Modelling·Constanza CárdenasManuel E Patarroyo
Feb 13, 2008·Accounts of Chemical Research·Manuel E Patarroyo, Manuel A Patarroyo
Nov 18, 2008·Journal of Cellular and Molecular Medicine·M E PatarroyoM A Patarroyo

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