Figure 7.

Results from restrained simulations of the Killer Cell Lectin-like Receptor Subfamily B Member 1A (NKR-P1A) using chemical cross-linking restraints from ref. [89] (PDB: 3m9z as starting structure). (a,b) Results from implicit solvent restrained simulations. (c,d) Results from restrained simulations in explicit solvent. (a,c) Distances along 11 distance restraints as function of simulation time given by chemical crosslinking experiments as given in ref. [89]. (b,d) Difference between the distance and the chemical restraint distance value as given in ref. [89] as function of simulation time and the restraint index. For the restraints #2 and #10, we find conformations, which also populate states with positive values in the difference between the distance and the restraint value.