FD-895 is found in the fermentation broth of Streptomyces hygroscopicus A-9561 and was isolated from a soil sample found at Iriomote Island in Okinawa, Japan. The conformations of FD-895 were analyzed by a MacroModel Software program through MM2, MM3, Amber, and OPLS force fields with water and octanol as solvents. The resulting data obtained from the conformational searches were plotted using polar coordinate mapping to show the different areas of flexibility/ rigidity for each dihedral in the macrolactone. The polar coordinate results were grouped based on solvent and the force field used and then compared against each other to determine different flexibility/ rigidity for the different dihedral angles in the ring structure. This analysis indicated that the dihedrals in FD-895 ring structure were more flexible when analyzed using water as the solvent and the MM2/ MM3 force field.

Conformational analysis of FD-895: Measuring flexibility and rigidity of different dihedral angles in the ring

249th National Meeting (2015)

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