DFT Analysis of Low-frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate–Protein Interactions

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  • Minoru Kubo
    Picobiology Institute, Graduate School of Life Science, University of Hyogo
  • Orio Okuyama
    Picobiology Institute, Graduate School of Life Science, University of Hyogo
  • Teizo Kitagawa
    Picobiology Institute, Graduate School of Life Science, University of Hyogo
  • Yasuteru Shigeta
    Picobiology Institute, Graduate School of Life Science, University of Hyogo

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<jats:title>Abstract</jats:title> <jats:p>Normal vibrational modes of heme have been analyzed using density functional theory, to assign a new Raman band observed at 312 cm−1 in the CO-bound, active form of soluble guanylate cyclase. The conserved YxSxR motif is incorporated into the model to reproduce the hydrogen-bonding network around propionates. A delocalized mode that involves Arg motions as well as pyrrole tilting and propionate bending is found to be the most likely candidate accounting for the new band.</jats:p>

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  • Chemistry Letters

    Chemistry Letters 41 (9), 860-862, 2012-08-11

    Oxford University Press (OUP)

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