Affinity of small ligands to myoglobin studied by the 3D-RISM theory

Yasuomi Kiyota, Norio Yoshida, Fumio Hirata

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The affinity of small ligands including O2, Xe, NO, CO, H 2S, and H2O to myoglobin is studied based on the Three-dimensional Reference Interaction Site Model (3D-RISM) theory, the statistical mechanics of molecular liquids. The affinity is evaluated in terms of the coordination number of ligands in cavities in the protein, or the "Xe site," which can be obtained from the radial distribution function of ligand molecules inside the cavities. It is found that NO, CO, and H 2S show greater affinity to the Xe sites than O2 does, while the affinity of Xe is lower than that of O2. A relevance of the results to the physiological activity of the protein is speculated. The physical origin of the difference in affinity among the ligands is discussed.

Original languageEnglish
Pages (from-to)93-98
Number of pages6
JournalJournal of Molecular Liquids
Volume159
Issue number1
DOIs
Publication statusPublished - Feb 15 2011
Externally publishedYes

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myoglobin
Myoglobin
affinity
Ligands
ligands
Carbon Monoxide
Proteins
Statistical mechanics
proteins
cavities
Distribution functions
coordination number
statistical mechanics
radial distribution
Molecules
distribution functions
Liquids
liquids
molecules
interactions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Affinity of small ligands to myoglobin studied by the 3D-RISM theory. / Kiyota, Yasuomi; Yoshida, Norio; Hirata, Fumio.

In: Journal of Molecular Liquids, Vol. 159, No. 1, 15.02.2011, p. 93-98.

Research output: Contribution to journalArticle

Kiyota, Yasuomi ; Yoshida, Norio ; Hirata, Fumio. / Affinity of small ligands to myoglobin studied by the 3D-RISM theory. In: Journal of Molecular Liquids. 2011 ; Vol. 159, No. 1. pp. 93-98.
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