Resonance Raman active vibrations of rubredoxin. Normal coordinate analysis of a 423-atom model.
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概要
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Normal coordinate analyses were performed on three molecular models of the rubredoxin of <I>Desulfovibrio vulgaris</I>, <I>Desulfovibrio gigas</I>, and <I>Clostridium pasteurianum</I>. The total 1081, 1093, and 1148 internal coordinates were specified by the X-ray analyzed coordinates of the 390, 399, and 423 atoms, respectively, in a mass-group approximation. The appropriately assumed values of Urey–Bradley force constants as well as some diagonal values of out-of-plane bending and torsional forces gave 146, 146, and 148 normal modes, respectively, in 250–450 cm<SUP>−1</SUP> region. These are the deformational vibrations within the peptide skeleton of the protein molecules. The Fe–S stretching displacements of the FeS<SUB>4</SUB> core contribute to a limited number of these vibrations. The modes having a totally symmetric Fe–S stretching contribution confined within a frequency region of 290–330 cm<SUP>−1</SUP> in which the principal resonance Raman band of rubredoxin has been reported, and the several minor resonance Raman bands reported in the higher frequency region of 330–420 cm<SUP>−1</SUP> were assigned to noraml modes having a non-totally symmetric Fe–S stretching character. The PED values indicated that all of these modes are constructed mostly by the deformational displacements in the peptide skeleton widely spread into the molecule around the FeS<SUB>4</SUB> core. This feature is very similar to the case of the blue-copper protein studied previously.
- 公益社団法人 日本化学会の論文
著者
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Imai Takeo
Department Of Chemistry College Of Science Rikkyo (st. Paul's) University
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Yagi Tatsuhiko
Department of Chemistry, Faculty of Education, Shizuoka University
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Saito Hiroshi
Department Of Cardiovascular Medicine Osaka University Graduate School Of Medicine
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Urushiyama Akio
Department Of Chemistry And Graduate School Of Chemistry Rikkyo (st. Paul's) University
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Wakita Kaori
Department of Chemistry, College of Science, Rikkyo University
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Saito Hiroshi
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Imai Takeo
Department of Chemistry, College of Science, Rikkyo University
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Yagi Tatsuhiko
Department of Chemistry, Shizuoka University
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