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Group epitope mapping and docking simulations indicate a preference of HSA binding to the 1:1 [VO<jats:sub>2<\/jats:sub>(dmpp)(OH)(H<jats:sub>2<\/jats:sub>O)]<jats:sup>\u2013<\/jats:sup> and 1:2 [VO<jats:sub>2<\/jats:sub>(maltol)<jats:sub>2<\/jats:sub>]<jats:sup>\u2013<\/jats:sup> vanadium(V) species. By using known HSA binders, competition NMR experiments revealed that both complexes preferentially bind to drug site I. Docking simulations carried out with HADDOCK together with restraints derived from the STD results led to three\u2010dimensional models that are in agreement with the NMR spectroscopic data, providing useful information on molecular interaction modes. 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