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dc.creatorBorozan, Suncica Z.
dc.creatorZlatović, Mario
dc.creatorStojanovic, Srdan D.
dc.date.accessioned2018-11-22T00:34:52Z
dc.date.available2018-11-22T00:34:52Z
dc.date.issued2016
dc.identifier.issn0949-8257
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1930
dc.description.abstractWe analyzed the potential influence of anion-pi interactions on the stability of complexes of proteins and halogen-containing non-natural amino acids. Anion-pi interactions are distance and orientation dependent and our ab initio calculations showed that their energy can be lower than -8 kcal mol(-1), while most of their interaction energies lie in the range from -1 to -4 kcal mol(-1). About 20 % of these interactions were found to be repulsive. We have observed that Tyr has the highest occurrence among the aromatic residues involved in anion-pi interactions, while His made the least contribution. Furthermore, our study showed that 67 % of total interactions in the dataset are multiple anion-pi interactions. Most of the amino acid residues involved in anion-pi interactions tend to be buried in the solvent-excluded environment. The majority of the anion-pi interacting residues are located in regions with helical secondary structure. Analysis of stabilization centers for these complexes showed that all of the six residues capable of anion-pi interactions are important in locating one or more of such centers. We found that anion-pi interacting residues are sometimes involved in simultaneous interactions with halogens as well. With all that in mind, we can conclude that the anion-pi interactions can show significant influence on molecular organization and on the structural stability of the complexes of proteins and halogen-containing non-natural amino acids. Their influence should not be neglected in supramolecular chemistry and crystal engineering fields as well.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173034/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Biological Inorganic Chemistry
dc.subjectAnion-pi interactionsen
dc.subjectHalogen-containing amino acidsen
dc.subjectProteinsen
dc.subjectStabilization centersen
dc.subjectInteraction energyen
dc.titleAnion-pi interactions in complexes of proteins and halogen-containing amino acidsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСтојановиц, Срдан Д.; Борозан, Сунцица З.; Златовић, Марио;
dc.citation.volume21
dc.citation.issue3
dc.citation.spage357
dc.citation.epage368
dc.identifier.wos000375415300007
dc.identifier.doi10.1007/s00775-016-1346-y
dc.citation.other21(3): 357-368
dc.citation.rankM21~
dc.identifier.pmid26910415
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84959134522
dc.identifier.rcubKon_3049


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