Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9884439 | Biochemical and Biophysical Research Communications | 2005 | 6 Pages |
Abstract
HLA-DRβ1*0101-HA and HLA-DRβ1*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-DRβ1*0101 allele, it presents itself as modulating pocket-peptide interactions in HLA-DRβ1*0401. Pockets 6 and 7 both strongly contribute to allele specificity, with Pocket 7 being very important for HLA-DRβ1*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.
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Authors
Constanza Cárdenas, Marysol Ortiz, Alejandro BalbÃn, José Luis Villaveces, Manuel E. Patarroyo,