Distinctive communication networks in inactive states of beta(2)-adrenergic receptor: Mutual information and entropy transfer analysis

dc.contributor.authorSoğünmez, Nuray
dc.contributor.authorAkten, Ebru Demet
dc.date.accessioned2020-07-22T10:20:57Z
dc.date.available2020-07-22T10:20:57Z
dc.date.issued2020
dc.departmentFakülteler, Mühendislik ve Doğa Bilimleri Fakültesi, Biyoinformatik ve Genetik Bölümüen_US
dc.description.abstractMutual information and entropy transfer analysis employed on two inactive states of human beta-2 adrenergic receptor (beta(2)-AR) unraveled distinct communication pathways. Previously, a so-called "highly" inactive state of the receptor was observed during 1.5 microsecond long molecular dynamics simulation where the largest intracellular loop (ICL3) was swiftly packed onto the G-protein binding cavity, becoming entirely inaccessible. Mutual information quantifying the degree of correspondence between backbone-C(alpha)fluctuations was mostly shared between intra- and extra-cellular loop regions in the original inactive state, but shifted to entirely different regions in this latest inactive state. Interestingly, the largest amount of mutual information was always shared among the mobile regions. Irrespective of the conformational state, polar residues always contributed more to mutual information than hydrophobic residues, and also the number of polar-polar residue pairs shared the highest degree of mutual information compared to those incorporating hydrophobic residues. Entropy transfer, quantifying the correspondence between backbone-C(alpha)fluctuations at different timesteps, revealed a distinctive pathway directed from the extracellular site toward intracellular portions in this recently exposed inactive state for which the direction of information flow was the reverse of that observed in the original inactive state where the mobile ICL3 and its intracellular surroundings drove the future fluctuations of extracellular regions.en_US
dc.identifier.citation5
dc.identifier.doi10.1002/prot.25965en_US
dc.identifier.issn0887-3585en_US
dc.identifier.issn1097-0134en_US
dc.identifier.issn0887-3585
dc.identifier.issn1097-0134
dc.identifier.pmid32530095en_US
dc.identifier.scopus2-s2.0-85087722439en_US
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/20.500.12469/3066
dc.identifier.urihttps://doi.org/10.1002/prot.25965
dc.identifier.wosWOS:000547198100001en_US
dc.identifier.wosqualityQ2
dc.institutionauthorSoğünmez, Nurayen_US
dc.institutionauthorAkten, Ebru Demeten_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.relation.journalProteins-Structure Function and Bioinformaticsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectCommunication pathwayen_US
dc.subjectEntropy transferen_US
dc.subjectG-protein binding siteen_US
dc.subjectMobilityen_US
dc.subjectMutual informationen_US
dc.subjectOrthosteric ligand-binding siteen_US
dc.titleDistinctive communication networks in inactive states of beta(2)-adrenergic receptor: Mutual information and entropy transfer analysisen_US
dc.typeArticleen_US
dspace.entity.typePublication

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