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- W2964139989 abstract "The prion protein (PrP) binds Cu2+ ions in the octarepeat domain of the N-terminal tail up tofull occupancy at pH=7.4. Recent experiments show that the HGGG octarepeat subdomain isresponsible for holding the metal bound in a square planar coordination. By using first principleab initio molecular dynamics simulations of the Car-Parrinello type, the Cu coordination modeto the binding sites of the PrP octarepeat region is investigated. Simulations are carried out for anumber of structured binding sites. Results for the complexes Cu(HGGGW)+(wat), Cu(HGGG)and the dimer [Cu(HGGG)]2 are presented. While the presence of a Trp residue and a H2Omolecule does not seem to affect the nature of the Cu coordination, high stability of the bondbetween Cu and the amide Nitrogens of deprotonated Gly’s is confirmed in the case of theCu(HGGG) system. For the more interesting [Cu(HGGG)]2 dimer a dynamically entangledarrangement of the two monomers, with intertwined N-Cu bonds, emerges. This observation isconsistent with the highly packed structure seen in experiments at full Cu occupancy." @default.
- W2964139989 created "2019-07-30" @default.
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- W2964139989 date "2006-06-01" @default.
- W2964139989 modified "2023-09-24" @default.
- W2964139989 title "Ab initio simulations of Cu binding sites in the N-terminal region of PrPs" @default.
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