Stereospecific assignments and χ1 rotamers for FKBP when bound to ascomycin from 3JHα,Hβ and 3JN,Hβ coupling constants

Abstract
3 J Hα,Hβ and 3 J N,Hβ coupling constants were measured for isotopically labeled FKBP when bound to the immunosuppressant, ascomycin, using a 1H-coupled 3D HCCH-TOCSY and 15N-coupled 3D HSQC-TOCSY experiment, respectively. From an analysis of these two sets of coupling constants, stereospecific β-proton assignments and χ1 rotamers for FKBP have been obtained. All of the χ1 rotamers were consistent with the χ1 angles measured in the X-ray crystal structure of the FKBP/FK506 complex, suggesting that the structures of the two complexes are similar.

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