Stereospecific assignments and chi 1 rotamers for FKBP when bound to ascomycin from 3JH alpha,H beta and 3HN,H beta coupling constants. |
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| Authors: | R X Xu E T Olejniczak S W Fesik |
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| Affiliation: | Pharmaceutical Discovery Division, Abbott Laboratories, Abbott Park, IL 60064. |
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| Abstract: | 3JH alpha,H beta and 3JN,H beta 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 beta-proton assignments and chi 1 rotamers for FKBP have been obtained. All of the chi 1 rotamers were consistent with the chi 1 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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