Conformational analysis of the cis- and trans-isomers of FK506 by NMR and molecular dynamics
D.F. Mierke, P. Schmieder, P. Karuso, H. Kessler
Helv. Chim. Acta (1991) 74, 1027-1047
FK 506 (I) was examined by 1H- and 13C-NMR and NOE-restrained molecular dynamics to elucidate it's solution conformation. The conformational preferences are discussed in light of the constitutional features recently proposed to be necessary for binding and activity.