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On the mechanism of action of thiamin enzymes, Crystal structure of 2-(α-hydroxyethyl)thiamin pyrophosphate (HETPP). Complexes of HETPP with zinc(II) and cadmium(II)

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Abstract

 The crystal structure of the 2-(α-hydroxethyl) thiamin pyrophosphate (LH2) was solved by X-ray diffraction. Crystallographic data: space group F2dd, a=7.922(4) Å, b=33.11(2) Å, c=36.232(10) Å, V=9503(9) Å3, z=16. Metal complexes of the general formula K2{[M(LH)Cl2]2} (M=Zn2+, Cd2+) were isolated from methanolic solutions and characterized by elemental analysis, IR, Raman, and 13C CP MAS NMR spectra. They were also characterized by 13C NMR, 31P NMR, 113Cd NMR, ES-MS, and 1H NMR ROESY spectra in D2O solutions. The data provide evidence for the bonding of the metals to the N(1′) atom of the pyrimidine ring and to the pyrophosphate group. The free ligand and the metal-coordinated ligand adopt the S conformation. Since thiamin cofactor, substrate, and metal ions are present in our system, the extracted results directly refer to thiamin catalysis and possible functional implications are correlated and discussed.

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Received: 4 February 1998 / Accepted: 1 June 1998

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Malandrinos, G., Louloudi, M., Mitsopoulou, C. et al. On the mechanism of action of thiamin enzymes, Crystal structure of 2-(α-hydroxyethyl)thiamin pyrophosphate (HETPP). Complexes of HETPP with zinc(II) and cadmium(II). JBIC 3, 437–448 (1998). https://doi.org/10.1007/s007750050253

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  • DOI: https://doi.org/10.1007/s007750050253

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