Unbound-Bound Complex Structures
TCR binding to peptide-MHC complexes is a dynamic process and often includes movement of one or more TCR CDR loops, as well as movements on the peptide-MHC side of the interface. To catalog and study these changes, we have assembled a curated set of 20 TCR-peptide-MHC complex structures that have unbound TCR and peptide-MHC (pMHC) structures available. These were originally assembled as part of a docking benchmark we developed to measure accuracy of predictive docking using unbound components, during development of the docking algorithm, TCRFlexDock. This set of structures is available from the downloads page.
In addition to PDB IDs and information on the complexes, the table below includes the extent of binding conformational change (root mean square distance or RMSD) as well as the docking difficulty, which is related to conformational change. Rigid corresponds to rigid-body (fewer binding conformational changes, easier for docking), and Medium is medium difficulty (more binding conformational changes, harder for docking).