Molecular dynamics simulations reveal that the hydrophobic cavity in human cytokine Interleukin‐1β is hydrated and can dynamically accommodate between one and four water molecules. These waters have residence times >> 500 ps and can give rise to detectable NOEs, in agreement with NMR observations of Ernst et al. (Science 1995; 267:1813–1817). The waters also display high positional disorder within the cavity, which explains why they have not been resolved crystallographically.
Proteins: Structure, Function and Bioinformatics 2007 Jun 1;67(4):868-85, DOI: 10.1002/prot.21320