{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T07:35:47Z","timestamp":1762673747750},"reference-count":28,"publisher":"Springer Science and Business Media LLC","issue":"1","content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["BMC Bioinformatics"],"published-print":{"date-parts":[[2010,12]]},"abstract":"<jats:title>Abstract<\/jats:title>\n          <jats:sec>\n            <jats:title>Background<\/jats:title>\n            <jats:p>The activity of proteins within the cell is characterized by their motions, flexibility, interactions or even the particularly intriguing case of partially unfolded states. In the last two cases, a part of the protein is affected either by binding or unfolding and the detection of the respective perturbed and unperturbed region(s) is a fundamental part of the structural characterization of these states. This can be achieved by comparing experimental data of the same protein in two different states (bound\/unbound, folded\/unfolded). For instance, measurements of chemical shift perturbations (CSPs) from NMR <jats:sup>1<\/jats:sup>H-<jats:sup>15<\/jats:sup>N HSQC experiments gives an excellent opportunity to discriminate both moieties.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Results<\/jats:title>\n            <jats:p>We describe an innovative, automatic and unbiased method to distinguish perturbed and unperturbed regions in a protein existing in two distinct states (folded\/partially unfolded, bound\/unbound). The SAMPLEX program takes as input a set of data and the corresponding three-dimensional structure and returns the confidence for each residue to be in a perturbed or unperturbed state. Its performance is demonstrated for different applications including the prediction of disordered regions in partially unfolded proteins and of interacting regions in protein complexes.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Conclusions<\/jats:title>\n            <jats:p>The proposed approach is suitable for partially unfolded states of proteins, local perturbations due to small ligands and protein-protein interfaces. The method is not restricted to NMR data, but is generic and can be applied to a wide variety of information.<\/jats:p>\n          <\/jats:sec>","DOI":"10.1186\/1471-2105-11-51","type":"journal-article","created":{"date-parts":[[2010,1,26]],"date-time":"2010-01-26T19:14:49Z","timestamp":1264533289000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["SAMPLEX: Automatic mapping of perturbed and unperturbed regions of proteins and complexes"],"prefix":"10.1186","volume":"11","author":[{"given":"Micka\u00ebl","family":"Krzeminski","sequence":"first","affiliation":[]},{"given":"Karine","family":"Loth","sequence":"additional","affiliation":[]},{"given":"Rolf","family":"Boelens","sequence":"additional","affiliation":[]},{"given":"Alexandre MJJ","family":"Bonvin","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2010,1,26]]},"reference":[{"issue":"1","key":"3508_CR1","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1021\/ar020219d","volume":"37","author":"MAvan der Horst","year":"2004","unstructured":"Horst MA, Hellingwerf KJ: Photoreceptor proteins, \"star actors of modern times\": a review of the functional dynamics in the structure of representative members of six different photoreceptor families. 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