Hauptseite > Publikationsdatenbank > Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release > print

001     838842
005     20240625095118.0
024 7 _ |a 10.1021/acs.jpcb.7b10584
|2 doi
024 7 _ |a 1089-5647
|2 ISSN
024 7 _ |a 1520-5207
|2 ISSN
024 7 _ |a 1520-6106
|2 ISSN
024 7 _ |a 2128/16255
|2 Handle
024 7 _ |a WOS:000417228600006
|2 WOS
037 _ _ |a FZJ-2017-07352
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Pesce, Luca
|0 P:(DE-Juel1)167431
|b 0
|u fzj
245 _ _ |a Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
260 _ _ |a Washington, DC
|c 2017
|b Soc.
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1552635362_21952
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a The NEET proteins are a novel family of iron-sulfur proteins characterized by an unusual 3 cysteine and one histidine coordinated [2Fe-2S] cluster. Aberrant cluster release, dictated by the breakage of the Fe-N bond, is implicated in a variety of human diseases, including cancer and neurodegenerative diseases. Here molecular dynamics in the multi-μs timescale, along with quantum chemical calculations, on two representative members of the family (the human NAF-1 and mitoNEET proteins) show that the loss of the cluster is associated with a dramatic decrease of secondary and tertiary structure. In addition, the calculations provide a mechanism for cluster release and clarify, for the first time, crucial differences existing between the two proteins, which are reflected in the experimentally observed difference in pH-dependent cluster reactivity. The reliability of our conclusions is established by an extensive comparison with NMR data of the proteins in solution, in part measured in this work.
536 _ _ |a 574 - Theory, modelling and simulation (POF3-574)
|0 G:(DE-HGF)POF3-574
|c POF3-574
|f POF III
|x 0
536 _ _ |a 511 - Computational Science and Mathematical Methods (POF3-511)
|0 G:(DE-HGF)POF3-511
|c POF3-511
|f POF III
|x 1
536 _ _ |a Predicting the apo-structure of a NEET protein involved in health and disease (jias57_20161101)
|0 G:(DE-Juel1)jias57_20161101
|c jias57_20161101
|f Predicting the apo-structure of a NEET protein involved in health and disease
|x 2
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a Calandrini, Vania
|0 P:(DE-Juel1)166168
|b 1
|u fzj
700 1 _ |a Marjault, Henri-Baptiste
|0 P:(DE-HGF)0
|b 2
700 1 _ |a Lipper, Colin H.
|0 P:(DE-HGF)0
|b 3
700 1 _ |a Rossetti, Giulia
|0 P:(DE-Juel1)145921
|b 4
|u fzj
700 1 _ |a Mittler, Ron
|0 P:(DE-HGF)0
|b 5
700 1 _ |a Jennings, Patricia Ann
|0 P:(DE-HGF)0
|b 6
700 1 _ |a Nechushtai, Rachel
|0 P:(DE-HGF)0
|b 7
700 1 _ |a Carloni, Paolo
|0 P:(DE-Juel1)145614
|b 8
|e Corresponding author
|u fzj
700 1 _ |a Bauer, Andreas
|0 P:(DE-Juel1)131672
|b 9
|u fzj
773 _ _ |a 10.1021/acs.jpcb.7b10584
|g p. acs.jpcb.7b10584
|0 PERI:(DE-600)2006039-7
|n 47
|p 10648–10656
|t The @journal of physical chemistry / B
|v 121
|y 2017
|x 1520-5207
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.pdf
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/Postreferee_version_acs-jpcb-7b10584.pdf
|y Published on 2017-10-31. Available in OpenAccess from 2018-10-31.
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.gif?subformat=icon
|x icon
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.jpg?subformat=icon-1440
|x icon-1440
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.jpg?subformat=icon-180
|x icon-180
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.jpg?subformat=icon-640
|x icon-640
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/acs.jpcb.7b10584.pdf?subformat=pdfa
|x pdfa
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/Postreferee_version_acs-jpcb-7b10584.gif?subformat=icon
|x icon
|y Published on 2017-10-31. Available in OpenAccess from 2018-10-31.
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/Postreferee_version_acs-jpcb-7b10584.jpg?subformat=icon-1440
|x icon-1440
|y Published on 2017-10-31. Available in OpenAccess from 2018-10-31.
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/Postreferee_version_acs-jpcb-7b10584.jpg?subformat=icon-180
|x icon-180
|y Published on 2017-10-31. Available in OpenAccess from 2018-10-31.
856 4 _ |u https://juser.fz-juelich.de/record/838842/files/Postreferee_version_acs-jpcb-7b10584.jpg?subformat=icon-640
|x icon-640
|y Published on 2017-10-31. Available in OpenAccess from 2018-10-31.
909 C O |o oai:juser.fz-juelich.de:838842
|p openaire
|p open_access
|p OpenAPC
|p driver
|p VDB
|p openCost
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)167431
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 1
|6 P:(DE-Juel1)166168
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 4
|6 P:(DE-Juel1)145921
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 8
|6 P:(DE-Juel1)145614
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 9
|6 P:(DE-Juel1)131672
913 1 _ |a DE-HGF
|b Key Technologies
|l Decoding the Human Brain
|1 G:(DE-HGF)POF3-570
|0 G:(DE-HGF)POF3-574
|2 G:(DE-HGF)POF3-500
|v Theory, modelling and simulation
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
913 1 _ |a DE-HGF
|b Key Technologies
|1 G:(DE-HGF)POF3-510
|0 G:(DE-HGF)POF3-511
|2 G:(DE-HGF)POF3-500
|v Computational Science and Mathematical Methods
|x 1
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
|l Supercomputing & Big Data
914 1 _ |y 2017
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0600
|2 StatID
|b Ebsco Academic Search
915 _ _ |a Embargoed OpenAccess
|0 StatID:(DE-HGF)0530
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b ASC
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b J PHYS CHEM B : 2015
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0310
|2 StatID
|b NCBI Molecular Biology Database
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Thomson Reuters Master Journal List
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)IAS-5-20120330
|k IAS-5
|l Computational Biomedicine
|x 0
920 1 _ |0 I:(DE-Juel1)INM-9-20140121
|k INM-9
|l Computational Biomedicine
|x 1
920 1 _ |0 I:(DE-82)080012_20140620
|k JARA-HPC
|l JARA - HPC
|x 2
920 1 _ |0 I:(DE-Juel1)JSC-20090406
|k JSC
|l Jülich Supercomputing Center
|x 3
920 1 _ |0 I:(DE-Juel1)INM-2-20090406
|k INM-2
|l Molekulare Organisation des Gehirns
|x 4
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a I:(DE-Juel1)IAS-5-20120330
980 _ _ |a I:(DE-Juel1)INM-9-20140121
980 _ _ |a I:(DE-82)080012_20140620
980 _ _ |a I:(DE-Juel1)JSC-20090406
980 _ _ |a I:(DE-Juel1)INM-2-20090406
980 _ _ |a APC
980 _ _ |a UNRESTRICTED
980 1 _ |a APC
980 1 _ |a FullTexts

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21