title: Allele effects in MHC-peptide interactions: a theoretical analysis of HLA-DRbeta1*0101-HA and HLA-DRbeta1*0401-HA complexes.
abstract: HLA-DRbeta1*0101-HA and HLA-DRbeta1*0401-HA complexes are studied and compared by means of their computationally derived multipolar moments and electrostatic potentials. Changes in electrostatic potential are associated with definite pocket interaction profiles. Thus, Pocket 1 projects itself as an anchoring pocket for both complexes, in accordance with experimental results. While Pocket 4 has an anchoring profile in the HLA-DRbeta1*0101 allele, it presents itself as modulating pocket-peptide interactions in HLA-DRbeta1*0401. Pockets 6 and 7 both strongly contribute to allele specificity, with Pocket 7 being very important for HLA-DRbeta1*0401-HA. Pocket 9 acts as a "double purpose" interaction site for both alleles. It both projects itself as an anchoring pocket as well as modulating pocket-peptide interactions.
authors.affiliation: Fundación Instituto de Inmunología, Kra 50 No. 26-00 Bogotá, Colombia. constanza_cardenas@fidic.org.co
authors.forename: Constanza
authors.initials: C
authors.lastname: Cárdenas
authors.forename: Marysol
authors.initials: M
authors.lastname: Ortiz
authors.forename: Alejandro
authors.initials: A
authors.lastname: Balbín
authors.forename: José Luis
authors.initials: JL
authors.lastname: Villaveces
authors.forename: Manuel E
authors.initials: ME
authors.lastname: Patarroyo
mesh_terms: D000483:Alleles; D001665:Binding Sites; D006684:HLA-DR Antigens / Q000737:chemistry* / Q000235:genetics; D019267:Hemagglutinin Glycoproteins, Influenza Virus; D006389:Hemagglutinins, Viral / Q000737:chemistry*; D006801:Humans; D008958:Models, Molecular; D010446:Peptide Fragments / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D006684:HLA-DR Antigens; D019267:Hemagglutinin Glycoproteins, Influenza Virus; D006389:Hemagglutinins, Viral; D010446:Peptide Fragments; D010455:Peptides; C086595:influenza hemagglutinin (306-318)