Molecular dynamics study of the effect of active site protonation on Helicobacter pylori 5?-methylthioadenosine/S-adenosylhomocysteine nucleosidase

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dc.contributor.authorTekpinar, Mustafa
dc.contributor.authorYildirim, Ahmet
dc.contributor.authorWassenaar, Tsjerk A.
dc.date.accessioned2024-12-24T19:09:50Z
dc.date.available2024-12-24T19:09:50Z
dc.date.issued2015
dc.departmentSiirt Üniversitesi
dc.description.abstractThe protein 5?-methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) is involved in the quorum sensing of several bacterial species, including Helicobacter pylori. In particular, these bacteria depend on MTAN for synthesis of vitamin K2 homologs. The residue D198 in the active site of MTAN seems to be of crucial importance, by acting as a hydrogen-bond acceptor for the ligand. In this study, we investigated the conformation and dynamics of apo and holo H. pylori MTAN (HpMTAN), and assessed the effect of protonation of D198 by use of molecular dynamics simulations. Our results show that protonation of the active site of HpMTAN can cause a conformational transition from a closed state to an open state even in the absence of substrate, via inter-chain mechanical coupling. © 2015, European Biophysical Societies' Association.
dc.identifier.doi10.1007/s00249-015-1067-0
dc.identifier.endpage696
dc.identifier.issn0175-7571
dc.identifier.issue8
dc.identifier.pmid26254213
dc.identifier.scopus2-s2.0-84946478102
dc.identifier.scopusqualityQ2
dc.identifier.startpage685
dc.identifier.urihttps://doi.org10.1007/s00249-015-1067-0
dc.identifier.urihttps://hdl.handle.net/20.500.12604/3806
dc.identifier.volume44
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer Verlag
dc.relation.ispartofEuropean Biophysics Journal
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectD198 protonation
dc.subjectHelicobacterpylori
dc.subjectMolecular dynamics simulation
dc.subjectMTAN
dc.titleMolecular dynamics study of the effect of active site protonation on Helicobacter pylori 5?-methylthioadenosine/S-adenosylhomocysteine nucleosidase
dc.typeArticle

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