KOPS - The Institutional Repository of the University of Konstanz

Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation

Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation

Cite This

Files in this item

Files Size Format View

There are no files associated with this item.

JAEGER-HONZ, Sabrina, Jahn NITSCHKE, Stefan ALTANER, Karsten KLEIN, Daniel R. DIETRICH, Falk SCHREIBER, 2022. Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation. In: Chemico-Biological Interactions. Elsevier. 351, 109766. ISSN 0009-2797. eISSN 1872-7786. Available under: doi: 10.1016/j.cbi.2021.109766

@article{JaegerHonz2022-01-05Inves-55832, title={Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation}, year={2022}, doi={10.1016/j.cbi.2021.109766}, volume={351}, issn={0009-2797}, journal={Chemico-Biological Interactions}, author={Jaeger-Honz, Sabrina and Nitschke, Jahn and Altaner, Stefan and Klein, Karsten and Dietrich, Daniel R. and Schreiber, Falk}, note={Article Number: 109766} }

<rdf:RDF xmlns:dcterms="http://purl.org/dc/terms/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bibo="http://purl.org/ontology/bibo/" xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:void="http://rdfs.org/ns/void#" xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > <rdf:Description rdf:about="https://kops.uni-konstanz.de/rdf/resource/123456789/55832"> <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/28"/> <dcterms:title>Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation</dcterms:title> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dc:language>eng</dc:language> <dcterms:abstract xml:lang="eng">Microcystins (MC) are a group of structurally similar cyanotoxins with currently 279 described structural variants. Human exposure is frequent by consumption of contaminated water, food or food supplements. MC can result in serious intoxications, commensurate with ensuing pathology in various organs or in rare cases even mortality. The current WHO risk assessment primarily considers MC-LR, while all other structural variants are treated as equivalent to MC-LR, despite that current data strongly suggest that MC-LR is not the most toxic MC, and toxicity can be very different for MC congeners. To investigate and analyse binding and conformation of different MC congeners, we applied for the first time Molecular Dynamics (MD) simulation to four MC congeners (MC-LR, MC-LF, [Enantio-Adda5]MC-LF, [β-D-Asp3,Dhb7]MC-RR). We could show that ser/thr protein phosphatase 1 is stable in all MD simulations and that MC-LR backbone adopts to a second conformation in solvent MD simulation, which was previously unknown. We could also show that MC congeners can adopt to different backbone conformation when simulated in solvent or in complex with ser/thr protein phosphatase 1 and differ in their binding behaviour. Our findings suggest that MD Simulation of different MC congeners aid in understanding structural differences and binding of this group of structurally similar cyanotoxins.</dcterms:abstract> <dc:rights>terms-of-use</dc:rights> <dc:contributor>Dietrich, Daniel R.</dc:contributor> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-12-10T07:04:18Z</dcterms:available> <dc:contributor>Altaner, Stefan</dc:contributor> <dc:creator>Nitschke, Jahn</dc:creator> <dc:contributor>Nitschke, Jahn</dc:contributor> <dc:creator>Schreiber, Falk</dc:creator> <dc:contributor>Klein, Karsten</dc:contributor> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-12-10T07:04:18Z</dc:date> <dcterms:issued>2022-01-05</dcterms:issued> <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/36"/> <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/36"/> <dc:contributor>Jaeger-Honz, Sabrina</dc:contributor> <dc:creator>Klein, Karsten</dc:creator> <dc:creator>Altaner, Stefan</dc:creator> <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/> <dc:creator>Dietrich, Daniel R.</dc:creator> <dc:creator>Jaeger-Honz, Sabrina</dc:creator> <dc:contributor>Schreiber, Falk</dc:contributor> <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/28"/> <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/55832"/> </rdf:Description> </rdf:RDF>

This item appears in the following Collection(s)

Search KOPS


Browse

My Account