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Structure determination of a pseudotripeptide zinc complex with the COSMOS-NMR force field and DFT methods

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Abstract

A His-X-His pseudotripeptide zinc complex (X is a N-alkyl glycine derivative) similar to the catalytic center of the carbonic anhydrase was computer designed and experimentally synthesized. Using 2D-NMR techniques, all proton, carbon chemical shifts and nuclear overhauser effect signals were assigned. The three-dimensional structure of the complex was determined with the COSMOS (computer simulation of molecular structures) force field by applying 13C bond polarization theory chemical shift pseudo forces and restrictions for NOE distances. From molecular dynamics, simulated annealing simulations and geometry optimizations, the three best force field structures were taken for a final investigation by density functional theory calculations.

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Authors and Affiliations

  1. PAF / IOQ / HF, Friedrich-Schiller-Universität Jena, Max Wien Platz 1, 07743, Jena, Germany

    Raiker Witter & Ulrich Sternberg

  2. Institute of Biochemistry and Biophysics, Friedrich-Schiller-Universität Jena, Philosophenweg 12, D-07743, Jena, Germany

    Lydia Seyfart, Georg Greiner & Siegmund Reissmann

  3. Institute of Organic Chemistry and Macromolecular Chemistry, Friedrich-Schiller-Universität Jena, Humboldtstr. 10, D-07743, Jena, Germany

    Jennie Weston & Ernst Anders

Authors
  1. Raiker Witter
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  2. Lydia Seyfart
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  3. Georg Greiner
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  4. Siegmund Reissmann
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  5. Jennie Weston
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  6. Ernst Anders
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  7. Ulrich Sternberg
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Correspondence to Raiker Witter.

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Witter, R., Seyfart, L., Greiner, G. et al. Structure determination of a pseudotripeptide zinc complex with the COSMOS-NMR force field and DFT methods. J Biomol NMR 24, 277–289 (2002). https://doi.org/10.1023/A:1021625231147

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  • DOI: https://doi.org/10.1023/A:1021625231147

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