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Cited by 108Protein Structure and DynamicsAdvanced NMR Techniques and ApplicationsChemical and Physical Studies

The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.

Orientational Disorder and Entropy of Water in Protein Cavities

Denisov, Vladimir P., Venu, Kandadai, Peters, Jörg, Hörlein, Hans Dietrich, Halle, Bertil·1997·The Journal of Physical Chemistry B
DOI 10.1021/jp9712213
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Abstract

Water 17 O, 2 H, and 1 H nuclear magnetic relaxation dispersion (NMRD) data are presented for the Y35G mutant of bovine pancreatic trypsin inhibitor (BPTI) in aqueous solution. The NMRD data show that the three buried water molecules in this protein exchange with bulk water on the time scale of 15 ns to 1 μs and undergo librational motion of considerable amplitude in the protein cavities. By analysis of the three independent order parameters provided by the NMRD data in terms of an anisotropic harmonic libration model, the amplitude and anisotropy of water rotation in protein cavities is quantitatively assessed. All seven distinct buried water molecules in wild-type BPTI and in the G36S and Y35G mutants are examined in this way. The harmonic libration model also allows the rotational entropy of buried water molecules to be deduced from the experimental order parameters. Although each of the investigated buried water molecules is engaged in three or four hydrogen bonds, their entropies span the full range from ice to bulk water, suggesting that the hydration of protein cavities with weaker hydrogen-bonding capacity may be entropically driven. This might be true also for weakly hydrogen-bonded water molecules in surface clefts, thus reversing the conventional view that ligand binding to proteins is entropically favored by release of ordered water.

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Crossref · 10.1021/jp9712213

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Citations

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Research works printed but not linked: 21

  1. Connolly M. L., 1985, Int. J. Pept. Protein Res., 28, 363
  2. Ladbury J. E., 1996, Chem. Biol., 3, 980
  3. Denisov V. P., 1995, J. Mol. Biol., 245, 697
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  5. Denisov V. P., 1996, Nature Struct. Biol., 3, 509
  6. Wade R. C., 1991, Biopolymers, 31, 931
  7. Berne B. J., 1968, J. Chem. Phys., 49, 3129
  8. Li Z., 1996, J. Protein Sci., 5, 2650
  9. Denisov V. P., 1995, J. Mol. Biol., 245, 709
  10. Lumry R., 1970, Biopolymers, 9, 1227
  11. Kim K.-S., 1993, Biochemistry, 32, 9608
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  21. Brink D. M., 1968, Angular Momentum

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Metadata

Authors
Denisov, V. P., Venu, K., Peters, J., Hörlein, H. D., & Halle, B.
Affiliations
Lund University (SE)
ORCID
Halle, Bertil
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
1997-11-01
Volume
101
Issue
45
Pages
9380-9389
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp9712213
OpenAlex
W2052279034
Cited by
108
References
50
Citations by year
2021: 2 · 2020: 2 · 2019: 2 · 2018: 2 · 2015: 3 · 2014: 2 · 2013: 6 · 2012: 7
FWCI
2.83
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Physical Chemistry B (publishedVersion)
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Physical Sciences › Chemistry › Spectroscopy › Advanced NMR Techniques and Applications
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Chemical and Physical Studies
Keywords
protein hydration, buried water molecules, protein cavities, rotational entropy, nuclear magnetic relaxation dispersion, aprotinin, librational motion, hydrogen bonding, water exchange

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