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dc.creatorStanković, Ivana
dc.creatorBlagojević Filipović, Jelena P.
dc.creatorZarić, Snežana D.
dc.date.accessioned2020-05-11T16:11:07Z
dc.date.available2020-05-11T16:11:07Z
dc.date.issued2020
dc.identifier.issn0141-8130
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3519
dc.description.abstractThe geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.
dc.publisherElsevier BVen
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationQatar Foundation for Education, Science and Community Development
dc.rightsrestrictedAccess
dc.sourceInternational Journal of Biological Macromoleculesen
dc.subjectCarbohydrates
dc.subjectAromatic amino acids
dc.subjectStacking interactions
dc.subjectCH/π interactions
dc.titleCarbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculationsen
dc.typearticleen
dc.rights.licenseARRen
dcterms.abstractЗарић, Снежана Д.; Благојевић Филиповић, Јелена П.; Станковић, Ивана;
dc.rights.holderElsevier
dc.citation.volume157
dc.citation.spage1
dc.citation.epage9
dc.citation.rankaM21~
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3520]
dc.identifier.doi10.1016/j.ijbiomac.2020.03.251
dc.identifier.scopus2-s2.0-85083772036
dc.identifier.wos000541109300001
dc.type.versionpublishedVersion


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