Roles of hydration water molecules in molecular packing of the killer toxin from Pichia farinosa in its crystalline state investigated by cryogenic X-ray crystallography

Masayoshi Nakasako, Fumihiko Tsuchiya, Yoji Arata

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The hydration structures around the killer toxin from Pichia farinosa were investigated by cryogenic X-ray crystallography. In particular, those contributing to the molecular association and the crystal contacts were analyzed with respect to the geometry and the networks of hydrogen bonds. The hydration water molecules attached on the surface so as to make up the surface shape in the contact complementary and mediated the intermolecular interactions through the networks of hydrogen bonds. Careful inspection of the contact area led to a proposal as to the molecular association mode of the toxin to determine the biological function in cells. In addition, the water-associated protein-protein interactions were approximated well by a simple theoretical equation on the solvation force expected in confined geometry. The present analysis may provide a way to analyze the crystal contact and molecular recognition in macromolecules in aqueous solution.

Original languageEnglish
Pages (from-to)211-225
Number of pages15
JournalBiophysical Chemistry
Volume95
Issue number3
DOIs
Publication statusPublished - 2002 Mar 28

Keywords

  • Cryogenic X-ray crystal structure analysis
  • Crystal contact
  • Hydration structure
  • Killer toxin
  • Solvent in the confined geometry

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Organic Chemistry

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