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dc.contributor.authorOshima, Hirakuja
dc.contributor.authorYasuda, Satoshija
dc.contributor.authorYoshidome, Takashija
dc.contributor.authorIkeguchi, Mitsunorija
dc.contributor.authorKinoshita, Masahiroja
dc.contributor.alternative木下, 正弘ja
dc.date.accessioned2012-07-23T05:45:58Z-
dc.date.available2012-07-23T05:45:58Z-
dc.date.issued2011-08-15ja
dc.identifier.issn1463-9076ja
dc.identifier.urihttp://hdl.handle.net/2433/158456-
dc.description.abstractHot spots" are residues accounting for the majority of the protein-protein binding free energy (BFE) despite that they comprise only a small fraction of the protein-protein interface. A hot spot can be found experimentally by measuring the BFE change upon mutating it to alanine: the mutation gives rise to a significantly large increase in the BFE. Theoretical prediction of hot spots is an enthusiastic subject in biophysics, biochemistry, and bioinformatics. For the development of a reliable prediction method, it is essential to understand the physical origin of hot spots. To this end, we calculate the water-entropy gains upon binding both for a wild-type complex and for its mutant complex using a hybrid method of the angle-dependent integral equation theory applied to a molecular model for water and the morphometric approach. We note that this type of calculation has never been employed in the previously reported methods. The BFE change due to alanine mutation is evaluated only from the change in the water-entropy gain with no parameters fitted to the experimental data. It is shown that the overall performance of predicting hot spots in our method is higher than that in Robetta, a standard free-energy-based method using fitting parameters, when the most widely used criterion for defining an actual hot spot is adopted. This result strongly suggests that the water-entropy effect we calculate is the key factor governing basic physics of hot spots.ja
dc.format.mimetypeapplication/pdfja
dc.language.isoengja
dc.publisherRoyal Society of Chemistryja
dc.rights© Royal Society of Chemistry 2011.ja
dc.rightsThis is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。ja
dc.subject.meshAlgorithmsja
dc.subject.meshDatabases, Proteinja
dc.subject.meshEntropyja
dc.subject.meshMutationja
dc.subject.meshProtein Interaction Mappingja
dc.subject.meshProtein Structure, Tertiaryja
dc.subject.meshProteins/chemistryja
dc.subject.meshProteins/geneticsja
dc.subject.meshWater/chemistryja
dc.titleCrucial importance of the water-entropy effect in predicting hot spots in protein-protein complexes.ja
dc.type.niitypeJournal Articleja
dc.identifier.ncidAA11723355ja
dc.identifier.jtitlePhysical chemistry chemical physics : PCCPja
dc.identifier.volume13ja
dc.identifier.issue36ja
dc.identifier.spage16236ja
dc.identifier.epage16246ja
dc.relation.doi10.1039/c1cp21597cja
dc.textversionauthorja
dc.identifier.pmid21842056ja
出現コレクション:学術雑誌掲載論文等

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