Sarter, Mona, Niether, Doreen, Koenig, Bernd W., Lohstroh, Wiebke, Zamponi, Michaela, Jalarvo, Niina H., Wiegand, Simone ORCID: 0000-0001-6333-1956, Fitter, Joerg ORCID: 0000-0002-4503-2079 and Stadler, Andreas M. (2020). Strong Adverse Contribution of Conformational Dynamics to Streptavidin-Biotin Binding. J. Phys. Chem. B, 124 (2). S. 324 - 336. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5207

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Abstract

Molecular dynamics plays an important role for the biological function of proteins. For protein ligand interactions, changes of conformational entropy of protein and hydration layer are relevant for the binding process. Quasielastic neutron scattering (QENS) was used to investigate differences in protein dynamics and conformational entropy of ligand-bound and ligand-free streptavidin. Protein dynamics were probed both on the fast picosecond time scale using neutron time-of-flight spectroscopy and on the slower nanosecond time scale using high-resolution neutron backscattering spectroscopy. We found the internal equilibrium motions of streptavidin and the corresponding mean square displacements (MSDs) to be greatly reduced upon biotin binding. On the basis of the observed MSDs, we calculated the difference of conformational entropy Delta S-conf of the protein component between ligand-bound and ligand-free streptavidin. The rather large negative Delta S-conf value (-2 kJ mol(-1) K-1 on the nanosecond time scale) obtained for the streptavidin tetramer seems to be counterintuitive, given the exceptionally high affinity of streptavidin-biotin binding. Literature data on the total entropy change Delta S observed upon biotin binding to streptavidin, which includes contributions from both the protein and the hydration water, suggest partial compensation of the unfavorable Delta S-conf by a large positive entropy gain of the surrounding hydration layer and water molecules that are displaced during ligand binding.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Sarter, MonaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Niether, DoreenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Koenig, Bernd W.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Lohstroh, WiebkeUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Zamponi, MichaelaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Jalarvo, Niina H.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wiegand, SimoneUNSPECIFIEDorcid.org/0000-0001-6333-1956UNSPECIFIED
Fitter, JoergUNSPECIFIEDorcid.org/0000-0002-4503-2079UNSPECIFIED
Stadler, Andreas M.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-348712
DOI: 10.1021/acs.jpcb.9b08467
Journal or Publication Title: J. Phys. Chem. B
Volume: 124
Number: 2
Page Range: S. 324 - 336
Date: 2020
Publisher: AMER CHEMICAL SOC
Place of Publication: WASHINGTON
ISSN: 1520-5207
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
LIGAND-BINDING; MOLECULAR RECOGNITION; NANOSECOND DYNAMICS; GLOBULAR-PROTEINS; X-RAY; ENTROPY; ASSOCIATION; ENERGETICS; SCATTERING; ENERGYMultiple languages
Chemistry, PhysicalMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/34871

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