3-DIMENSIONAL STRUCTURE IN SOLUTION OF GRISEOVIRIDIN, A GROUP-A ANTIBIOTIC

The solution conformation of griseoviridin, a broad spectrum antibiotic, has been determined by H-1-NMR in deuterated dimethylsulfoxide. The structural determination is based on experimental data of NOE constraints. Five structures were obtained from restrained molecular dynamics calculations, by imposing (the condition for) a minimum violation of distance constraints. These structures satisfy well the experimental restraints, with small values of NOE violation and total energies. On comparison with its crystal structure, a good agreement is noted with a backbone root-mean-square deviation value of 0.084 nm. However, a small variation between the structures is observed at the aminodecanoic acid part of the molecule.