Gast ::
| Hauptseite > Publikationsdatenbank > Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach > print |
| Hauptseite > Publikationsdatenbank > Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach > print |
| 001 | 201294 | ||
| 005 | 20240625095127.0 | ||
| 024 | 7 | _ | |2 doi |a 10.1021/ct300167m |
| 024 | 7 | _ | |2 ISSN |a 1549-9618 |
| 024 | 7 | _ | |2 ISSN |a 1549-9626 |
| 024 | 7 | _ | |2 WOS |a WOS:000307478800039 |
| 024 | 7 | _ | |a altmetric:821290 |2 altmetric |
| 037 | _ | _ | |a FZJ-2015-03599 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |0 P:(DE-HGF)0 |a Nguyen, Trung Hai |b 0 |
| 245 | _ | _ | |a Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach |
| 260 | _ | _ | |a Washington, DC |b American Chemical Society (ACS) |c 2012 |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1433838424_26778 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 520 | _ | _ | |a The cellular uptake of cisplatin and of other platinum-based drugs is mediated by the high-affinity copper transporter Ctr1. The eight-residue long peptide called Mets7 (MTGMKGMS) mimics one of extracellular methionine (Met)-rich motifs of Ctr1. It is an excellent model for investigating the interaction of platinum drugs with Ctr1 under in vitro and in vivo conditions. Some of us have shown that (i) Cisplatin loses all of its ligands upon reaction with Mets7 and the metal ion binds to the three Met residues and completes its coordination shell with a fourth ligand that can be a chloride or a water/hydroxyl oxygen. (ii) Transplatin loses only the chlorido ligands, which are replaced by Met residues. Here, we provide information on the structural determinants of cisplatin/Mets7 and transplatin/Mets7 adducts by computational methods. The predictions are validated against EXAFS, NMR, and CD spectra. While EXAFS gives information restricted to the metal coordination shell, NMR provides information extended to residue atoms around the coordination shell, and finally, CD provides information about the overall conformation of the peptide. This allows us to elucidate the different reaction modes of cisplatin and transplatin toward the peptide, as well as to propose the platinated peptides [PtX]+−(M*TGM*KGM*S) (X = Cl−, OH− ) and trans[Pt(NH3)2]2+−(M*TGM*KGMS) as the most relevant species occurring in water solution. |
| 536 | _ | _ | |0 G:(DE-HGF)POF2-899 |a 899 - ohne Topic (POF2-899) |c POF2-899 |x 0 |f POF I |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Arnesano, Fabio |b 1 |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Scintilla, Simone |b 2 |
| 700 | 1 | _ | |0 P:(DE-Juel1)145921 |a Rossetti, Giulia |b 3 |u fzj |
| 700 | 1 | _ | |0 P:(DE-Juel1)146009 |a Ippoliti, Emiliano |b 4 |u fzj |
| 700 | 1 | _ | |0 P:(DE-Juel1)145614 |a Carloni, Paolo |b 5 |e Corresponding Author |u fzj |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Natile, Giovanni |b 6 |e Corresponding Author |
| 773 | _ | _ | |0 PERI:(DE-600)2166976-4 |a 10.1021/ct300167m |g Vol. 8, no. 8, p. 2912 - 2920 |n 8 |p 2912 - 2920 |t Journal of chemical theory and computation |v 8 |x 1549-9626 |y 2012 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.pdf |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.gif?subformat=icon |x icon |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.jpg?subformat=icon-1440 |x icon-1440 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.jpg?subformat=icon-180 |x icon-180 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.jpg?subformat=icon-640 |x icon-640 |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/201294/files/ct300167m.pdf?subformat=pdfa |x pdfa |y Restricted |
| 909 | C | O | |o oai:juser.fz-juelich.de:201294 |p VDB |
| 910 | 1 | _ | |0 I:(DE-588b)1026307295 |6 P:(DE-HGF)0 |a German Research School for Simulation Sciences |b 0 |k GRS |
| 910 | 1 | _ | |0 I:(DE-588b)5008462-8 |6 P:(DE-Juel1)145921 |a Forschungszentrum Jülich GmbH |b 3 |k FZJ |
| 910 | 1 | _ | |0 I:(DE-588b)5008462-8 |6 P:(DE-Juel1)146009 |a Forschungszentrum Jülich GmbH |b 4 |k FZJ |
| 910 | 1 | _ | |0 I:(DE-588b)5008462-8 |6 P:(DE-Juel1)145614 |a Forschungszentrum Jülich GmbH |b 5 |k FZJ |
| 913 | 2 | _ | |0 G:(DE-HGF)POF3-899 |1 G:(DE-HGF)POF3-890 |2 G:(DE-HGF)POF3-800 |a DE-HGF |b Forschungsbereich Materie |l Forschungsbereich Materie |v ohne Topic |x 0 |
| 913 | 1 | _ | |0 G:(DE-HGF)POF2-899 |1 G:(DE-HGF)POF2-890 |2 G:(DE-HGF)POF2-800 |a DE-HGF |b Programmungebundene Forschung |l ohne Programm |v ohne Topic |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF2 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0100 |2 StatID |a JCR |
| 915 | _ | _ | |0 StatID:(DE-HGF)0110 |2 StatID |a WoS |b Science Citation Index |
| 915 | _ | _ | |0 StatID:(DE-HGF)0111 |2 StatID |a WoS |b Science Citation Index Expanded |
| 915 | _ | _ | |0 StatID:(DE-HGF)0150 |2 StatID |a DBCoverage |b Web of Science Core Collection |
| 915 | _ | _ | |0 StatID:(DE-HGF)0199 |2 StatID |a DBCoverage |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |0 StatID:(DE-HGF)0200 |2 StatID |a DBCoverage |b SCOPUS |
| 915 | _ | _ | |0 StatID:(DE-HGF)0300 |2 StatID |a DBCoverage |b Medline |
| 915 | _ | _ | |0 StatID:(DE-HGF)1150 |2 StatID |a DBCoverage |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |0 StatID:(DE-HGF)9905 |2 StatID |a IF >= 5 |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)GRS-20100316 |k GRS |l GRS |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-5-20120330 |k IAS-5 |l Computational Biomedicine |x 1 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)GRS-20100316 |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-5-20120330 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)INM-9-20140121 |
| 981 | _ | _ | |a I:(DE-Juel1)IAS-5-20120330 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|