Crystal and molecular structure of a 1:1 molecular complex of adenine and riboflavin

摘要: Abstract As a model compound of flavin-adenine dinucleotide, the crystal and molecular structure 1:1 complex adenine riboflavin has been determined by an X-ray diffraction method. There are two independent complexes in asymmetric unit, and, both complexes, molecules were connected similar reversed Hoogsteen-type hydrogen bonds. In addition, nearly coplanar isoalloxazine rings interact with each other to form infinite alternate stacking. Riboflavin found have rotational isomers about glycosyl bond orientations carbon atoms ribityl chain nonplanar avoid intramolecular nonbonding short contacts. These conformations significant considerations plausible dinucleotide models consistent results nuclear magnetic resonance studies.