Ligand dynamics in a protein internal cavity

Proceedings of the National Academy of Sciences of the United States of America
Jan M KrieglG U Nienhaus

Abstract

We have studied the temperature dependence of the IR stretch bands of carbon monoxide (CO) in the Xe 4 internal cavity of myoglobin mutant L29W-S108L at cryogenic temperatures. Pronounced changes of band areas and positions were analyzed quantitatively by using a simple dynamic model in which CO rotation in the cavity is constrained by a static potential. The librational dynamics of the CO causes a decrease of the total spectral area. A strong local electric field splits the CO stretch absorption into a doublet, indicating that CO can assume opposite orientations in the cavity. With increasing temperature, the two peaks approach each other, because the average angle of the CO with respect to the electric field increases. A combined classical and quantum-mechanical analysis precisely reproduces the observed temperature dependencies of both spectral area and peak shifts. It yields the height of the energy barrier between the two wells associated with opposite CO orientations, V0 approximately 2 kJ/mol, and the frequency of oscillation within a well, omega approximately 25 cm(-1). The electric field in the protein cavity was estimated as 10 MV/cm.

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Citations

Dec 1, 2005·Journal of Biological Physics·Karin Nienhaus, G Ulrich Nienhaus
Dec 1, 2007·Journal of Biological Physics·Karin Nienhaus, G Ulrich Nienhaus
Nov 16, 2007·Biochemistry·Karin NienhausG Ulrich Nienhaus
Sep 20, 2007·The Journal of Physical Chemistry. B·Lisa N SilvermanEdward E Fenlon
Nov 4, 2011·The Journal of Physical Chemistry. a·Jan HelbingMarkus Meuwly
Jun 6, 2008·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Takakazu NakabayashiNobuhiro Ohta
Sep 22, 2009·The Journal of Biological Chemistry·Elena NickelG Ulrich Nienhaus
Dec 3, 2008·The Journal of Chemical Physics·Jun-Ho ChoiMinhaeng Cho
Jul 20, 2011·The Journal of Chemical Physics·Dhurba RaiRajeev K Pathak
Feb 15, 2013·The Journal of Chemical Physics·Michael Morris, Meredith J T Jordan
Dec 17, 2004·Proceedings of the National Academy of Sciences of the United States of America·Yuhong WangAhmed H Zewail
Jan 31, 2007·Proceedings of the National Academy of Sciences of the United States of America·Jens BredenbeckPeter Hamm
Nov 19, 2004·Proceedings of the National Academy of Sciences of the United States of America·Beatrice ValloneG Ulrich Nienhaus
Jan 7, 2016·Journal of the American Chemical Society·Papatya C SevincH Peter Lu
Jul 27, 2010·Biochimica Et Biophysica Acta·Karin Nienhaus, G Ulrich Nienhaus
May 29, 2007·Gene·Pengchi DengG Ulrich Nienhaus
Apr 3, 2007·Protein Science : a Publication of the Protein Society·Liliane MouawadDaniel Lavalette
Sep 29, 2004·Journal of Structural Biology·M BrunoriB Vallone
Mar 6, 2013·Biochimica Et Biophysica Acta·Karin NienhausG Ulrich Nienhaus
Dec 26, 2003·Biophysical Journal·Ali Rana AtilganCanan Baysal
Aug 9, 2003·The Journal of Biological Chemistry·Karin NienhausG Ulrich Nienhaus
Dec 5, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karin NienhausG Ulrich Nienhaus
Mar 27, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xiufang SongYuxiang Bu
Jul 20, 2004·The Journal of Biological Chemistry·Karin NienhausG Ulrich Nienhaus
Aug 30, 2019·Physical Chemistry Chemical Physics : PCCP·Riccardo NifosìClaudia Filippi
Dec 17, 2008·The Journal of Physical Chemistry. B·Jooyoung KimManho Lim
Nov 13, 2009·The Journal of Physical Chemistry. a·Esben Ravn AndresenPeter Hamm
Oct 27, 2009·The Journal of Physical Chemistry. B·Stephan LutzMarkus Meuwly
Apr 21, 2005·Journal of the American Chemical Society·Seongheun Kim, Manho Lim
Dec 8, 2004·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·David R Nutt, Markus Meuwly
Mar 17, 2012·The Journal of Physical Chemistry. B·Myung Won Lee, Markus Meuwly
Mar 15, 2013·The Journal of Physical Chemistry. B·Hung-Chu Chiang, Nobuhiro Ohta
Jul 30, 2010·Biochemistry·Karin NienhausG Ulrich Nienhaus
Jun 7, 2011·The Journal of Physical Chemistry. B·Takakazu NakabayashiNobuhiro Ohta

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