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work was to study the conformation of cyclic peptide 1, cyclo(1,12)Pen] -Ile2-Thr3-Asp4-Gly5-Glu6-Ala7-Thr8-Asp9-Ser10-Gly11-Cys12-OH, derived from the 1-domain of the LFA-1 alpha-subunit, We found that cyclic peptide I can bind to the D1-domain of ICAM-1 and inhibit ICAM-1/LFA-1-mediated homotypic and heterotypic T-cell adhesion. To understand the bioactive conformation and binding requirements for cyclic peptide 1, its solution structure was studied using NMR, CD. and molecular dynamics simulations. Furthermore, possible binding proper-ties between the cyclic peptide and the D1-domain of ICAM-I were evaluated using docking experiments. This cyclic peptide has a stable betaII'-turn at Asp4-Gly5-Glu6-Ala7 and a betaI-turn at Pen1-Ile2-Thr3-Asp4; a less stable betaV-turn is found at the C-terminal region. The beta-turn at Asp4-Gly5-Glu6-Ala7 was also found in the X-ray structure of the 1-domain of LFA-1. Our CD studies showed that the peptide binds to calcium/magnesium and forms a 1:1 (peptide:calcium/magnesium) complex with low cation concentrations and multiple types of complexes with higher cation concentrations. Binding to divalent cations causes a conformational change in peptide 1; this is consistent with our previous study that binding of peptide 1 to ICAM-1 was influenced by divalent cations. Docking studies show the interaction between cyclic peptide 1 and the D1-domain of ICAM-1 it indicates that the Ile2-Thr3-Asp4-Gly4-Glu6-Ala7-Thr8 sequence interacts with the F and C strands of the D I-domain. Finally, these studies will help us design a new generation of selective peptides that may bind better to the D1-domain of ICAM-1.", "subjects" : [ { "otype" : "Classification", "mtid" : 10545, "link" : "/api/classification/10545", "label" : "Biológiai tudományok", "published" : true, "snippet" : true } ], "digital" : null, "printed" : null, "sourceYear" : 2019, "foreignEdition" : true, "foreignLanguage" : true, "fullPublication" : true, "conferencePublication" : false, "nationalOrigin" : false, "missingAuthor" : false, "oaType" : "NONE", "oaCheckDate" : "2023-07-24", "oaFree" : false, "citationCount" : 0, "citationCountUnpublished" : 0, "citationCountWoOther" : 0, "independentCitCountWoOther" : 0, "doiCitationCount" : 0, "wosCitationCount" : 0, "scopusCitationCount" : 0, "independentCitationCount" : 0, "unhandledCitationCount" : 0, "citingPubCount" : 0, "independentCitingPubCount" : 0, "unhandledCitingPubCount" : 0, "citedPubCount" : 2, "citedCount" : 2, "ratings" : [ { "otype" : "SjrRating", "mtid" : 6078595, "link" : "/api/sjrrating/6078595", "label" : "sjr:Q1 (2002) Scopus - Medicine (miscellaneous) JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 0739-1102 1538-0254", "listPos" : 563, "rankValue" : 0.24, "type" : "journal", "ratingType" : { "otype" : "RatingType", "mtid" : 10002, "link" : "/api/ratingtype/10002", "label" : "sjr", "code" : "sjr", "published" : true, "snippet" : true }, "subject" : { "otype" : "ClassificationExternal", "mtid" : 2701, "link" : "/api/classificationexternal/2701", "label" : "Scopus - Medicine (miscellaneous)", "published" : true, "oldId" : 2701, "snippet" : true }, "ranking" : "Q1", "calculation" : "DIRECT", "published" : true, "oldId" : 6078595, "snippet" : true } ], "ratingsForSort" : "Q1", "hasCitationDuplums" : false, "userChangeableUntil" : "2020-06-21T12:12:19.039+0000", "directInstitutesForSort" : "", "ownerAuthorCount" : 1, "ownerInstituteCount" : 8, "directInstituteCount" : 0, "authorCount" : 5, "contributorCount" : 0, "hasQualityFactor" : true, "link" : "/api/publication/30422613", "label" : "Xu CR et al. 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