SOMANI Sandeep

Hydration of hydrophobic cavity and its functional role: a simulation study of Human Interleukin-1beta

Published date : 22 Mar 2007

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.

Journal Paper
Proteins: Structure, Function and Bioinformatics 2007 Jun 1;67(4):868-85, DOI: 10.1002/prot.21320
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