University of Oulu

Berger, R., Håkansson, P., Mera-Adasme, R. (2020) A consistent model for the key complex in chronic beryllium disease, Zeitschrift für Naturforschung B, Volume 75, Issue 5, Pages 413–419, eISSN 1865-7117, ISSN 0932-0776, DOI: https://doi.org/10.1515/znb-2020-0010

A consistent model for the key complex in chronic beryllium disease

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Author: Berger, Raphael J.F.1; Håkansson, Pär2; Mera-Adasme, Raúl3
Organizations: 1Department for Chemistry and Physics of Materials, Universität Salzburg, Jakob- Haringer-Str.2 a, A-5020 Salzburg, Austria
2NMR Research Unit, University of Oulu, P. O. Box 3000, 90014 Oulu, Finland
3Departamento de Ciencias del Ambiente, Facultad de Química y Biología, Universidad de Santiago de Chile (USACH), Santiago de Chile, Chile
Format: article
Version: published version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe2020060240167
Language: English
Published: De Gruyter, 2020
Publish Date: 2021-04-09
Description:

Abstract

A hypothesis on the structure of the key complex in chronic beryllium disease (CBD) is discussed with respect to the current knowledge on CBD, and with respect to the constraints implied by the coordination chemistry of beryllium and experimental data on the engaged protein complexes. The structure hypothesis is based on the [Be4O]6+ moiety as a coordination center, which is also found in the so called “basic beryllium carboxylates”. The structure of a small molecular model, optimized at the DFT level of theory, is used to compare the structural demands of this coordination center with a structure of the in vitro model of a beryllium immunoprotein complex determined previously by protein crystallography (Clayton & al., Cell 2014, 158, 132). 9Be NMR chemical shielding values, quadrupole coupling constants and asymmetry parameters (η) have been calculated.

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Series: Zeitschrift für Naturforschung. B, A journal of chemical sciences
ISSN: 0932-0776
ISSN-E: 1865-7117
ISSN-L: 0932-0776
Volume: 75
Issue: 5
Pages: 413 - 419
DOI: 10.1515/znb-2020-0010
OADOI: https://oadoi.org/10.1515/znb-2020-0010
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Subjects:
Funding: RB acknowledges financial support from Prof. Dage Sundholm and the Magnus Ehrnrooth foundation, and the CSC – IT Center for Science, Finland, for generous provision of computational resources. PH achnowledges support from the Kvantum institute at University of Oulu and a grant for computer capacity from the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533).
Dataset Reference: Supplementary Material: The online version of this article offers supplementary material (https://doi.org/10.1515/znb-2020-0010).
  https://doi.org/10.1515/znb-2020-0010
Copyright information: ©2020 Walter de Gruyter GmbH, Berlin/Boston.