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The peptide-free state of these molecules is not well understood. Here, we characterize a disulfide-stabilized version of the human class I molecule HLA-A*02:01 that is stable in the absence of peptide and can readily exchange cognate peptides. We present X-ray crystal structures of the peptide-free state of HLA-A*02:01, together with structures that have dipeptides bound in the A and F pockets. These structural snapshots reveal that the amino acid side chains lining the binding pockets switch in a coordinated fashion between a peptide-free unlocked state and a peptide-bound locked state. Molecular dynamics simulations suggest that the opening and closing of the F pocket affects peptide ligand conformations in adjacent binding pockets. We propose that peptide binding is co-determined by synergy between the binding pockets of the MHC molecule.","bibjson":{"author":[{"initials":"R","lastname":"Anjanappa","name":"Anjanappa R"},{"initials":"M","lastname":"Garcia-Alai","name":"Garcia-Alai M"},{"initials":"JD","lastname":"Kopicki","name":"Kopicki JD"},{"initials":"J","lastname":"Lockhauserb\ufffd\ufffdumer","name":"Lockhauserb\ufffd\ufffdumer J"},{"initials":"M","lastname":"Aboelmagd","name":"Aboelmagd M"},{"initials":"J","lastname":"Hinrichs","name":"Hinrichs J"},{"initials":"IM","lastname":"Nemtanu","name":"Nemtanu IM"},{"initials":"C","lastname":"Uetrecht","name":"Uetrecht C"},{"initials":"M","lastname":"Zacharias","name":"Zacharias M"},{"initials":"S","lastname":"Springer","name":"Springer S"},{"initials":"R","lastname":"Meijers","name":"Meijers R"}],"identifier":[{"id":"10.1038/s41467-020-14862-4","type":"doi"},{"id":"32161266","type":"pubmed"}],"issue":["1"],"journal":{"iso_abbreviation":"Nat Commun","name":""},"pages":["1314"],"title":"Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.","type":"article","url":"http://www.nature.com/articles/s41467-020-14862-4","volume":["11"],"year":[2020]},"in_pmc":"N","in_pmce":"Y","open_access":"Y"},"resolution":"1.75","same_as":{"pdbe":{"url":"https://www.ebi.ac.uk/pdbe/entry/pdb/6tdr"},"rcsb":{"url":"https://www.rcsb.org/structure/6tdr"}},"species":{"common_name":"Human","match_type":"histo:assign_species","scientific_name":"Homo sapiens","slug":"homo_sapiens"},"tcr":null,"title":"HLA-A*02:01 possibly without \"peptide\" at 1.75Å resolution","unique_chain_count":2}}