PDB_Coordinates S1 - Anchor Side Chains of Short Peptide Fragments Trigger Ligand-Exchange of Class II MHC Molecules

The text file contains the calculated coordinates of the complex Ac-FR-NH2/HLA-DR1 in PDB-file format. For the docking of Ac-FR-NH2 the benzene ring of the phenylalanine residue and the backbone of the dipeptide were superimposed to the residue Y308 (located within the P1 pocket) and V309 of the HA306-318 peptide in the HA-306-318/HLA-DR1 crystal structure 1DLH. Subsequently, the complex was minimized using Tripos and the GROMACS force field. Chain A: HLA-DR1 α-chain (DRA*0101); chain B: HLA-DR1 β-chain (DRB1*0101); chain C: Ac-FR-NH2
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