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000201334 1001_ $$0P:(DE-Juel1)166168$$aCalandrini, Vania$$b0$$ufzj
000201334 245__ $$aStructural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution
000201334 260__ $$aWeinheim$$bWiley-VCH$$c2014
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000201334 520__ $$aCisplatin is one of the most used anticancer drugs. Its cellular influx and delivery to target DNA may involve the copper chaperone Atox1 protein. Although the mode of binding is established by NMR spectroscopy measurements in solution—the Pt atom binds to Cys12 and Cys15 while retaining the two ammine groups—the structural determinants of the adduct are not known. Here a structural model by hybrid Car–Parrinello density functional theory-based QM/MM simulations is provided. The platinated site minimally modifies the fold of the protein. The calculated NMR and CD spectral properties are fully consistent with the experimental data. Our in silico/in vitro approach provides, together with previous studies, an unprecedented view into the structural biology of cisplatin–protein adducts.
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000201334 7001_ $$0P:(DE-HGF)0$$aNguyen, Trung Hai$$b1
000201334 7001_ $$0P:(DE-HGF)0$$aArnesano, Fabio$$b2
000201334 7001_ $$0P:(DE-HGF)0$$aGalliani, Angela$$b3
000201334 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b4$$ufzj
000201334 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$eCorresponding Author$$ufzj
000201334 7001_ $$0P:(DE-HGF)0$$aNatile, Giovanni$$b6
000201334 773__ $$0PERI:(DE-600)1478547-x$$a10.1002/chem.201402834$$gVol. 20, no. 37, p. 11719 - 11725$$n37$$p11719 - 11725$$tChemistry - a European journal$$v20$$x0947-6539$$y2014
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