title: Conformation of a bound inhibitor of blood coagulant factor Xa.
abstract: 13C[(15)N] and (13)C[(19)F] rotational-echo double-resonance NMR have been used to characterize the enzyme-bound structure of ZK-816042, an amidine-imidazoline inhibitor of human factor Xa (FXa). The NMR experiments were performed on a lyophilized FXa-inhibitor complex. The complex was formed in solution in the presence of stabilizing excipients and frozen after gradual supercooling prior to lyophilization. The results indicate that the inhibitor binds with a distribution of orientations of the imidazoline ring.
authors.affiliation: Department of Chemistry, Washington University, St. Louis, Missouri 63130, USA.
authors.forename: Daniel R
authors.initials: DR
authors.lastname: Studelska
authors.forename: Lynda M
authors.initials: LM
authors.lastname: McDowell
authors.forename: Marc
authors.initials: M
authors.lastname: Adler
authors.forename: Robert D
authors.initials: RD
authors.lastname: O'Connor
authors.forename: Anil K
authors.initials: AK
authors.lastname: Mehta
authors.forename: William J
authors.initials: WJ
authors.lastname: Guilford
authors.forename: Jerry L
authors.initials: JL
authors.lastname: Dallas
authors.forename: Damian
authors.initials: D
authors.lastname: Arnaiz
authors.forename: David R
authors.initials: DR
authors.lastname: Light
authors.forename: Jacob
authors.initials: J
authors.lastname: Schaefer
mesh_terms: D000578:Amidines / Q000737:chemistry*; D001665:Binding Sites; D015951:Factor Xa / Q000737:chemistry*; D065427:Factor Xa Inhibitors; D006801:Humans; D007093:Imidazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D014357:Trypsin / Q000737:chemistry
chemical_list: D000578:Amidines; D065427:Factor Xa Inhibitors; D007093:Imidazoles; D011725:Pyridines; D014357:Trypsin; D015951:Factor Xa