title: Stereospecific assignments and chi 1 rotamers for FKBP when bound to ascomycin from 3JH alpha,H beta and 3HN,H beta coupling constants.
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.
authors.affiliation: Pharmaceutical Discovery Division, Abbott Laboratories, Abbott Park, IL 60064.
authors.forename: R X
authors.initials: RX
authors.lastname: Xu
authors.forename: E T
authors.initials: ET
authors.lastname: Olejniczak
authors.forename: S W
authors.initials: SW
authors.lastname: Fesik
mesh_terms: D000595:Amino Acid Sequence; D002352:Carrier Proteins / Q000737:chemistry / Q000378:metabolism*; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008969:Molecular Sequence Data; D011522:Protons; D011994:Recombinant Proteins / Q000378:metabolism; D016559:Tacrolimus / Q000031:analogs & derivatives* / Q000378:metabolism*; D022021:Tacrolimus Binding Proteins; D014961:X-Ray Diffraction
chemical_list: D002352:Carrier Proteins; D011522:Protons; D011994:Recombinant Proteins; C058028:immunomycin; D022021:Tacrolimus Binding Proteins; D016559:Tacrolimus