title: Crystal structure of chartreusin derivative A132.
abstract: The crystal structure of chartreusin derivative A132 (benzilidene chartreusin) has been determined by single-crystal X-ray diffraction. The space group is C2 with unit cell dimensions, a=18.482(4), b=8.749(3), c=43.906(2) A, beta=94.87(2) degrees, and the structure was refined to R-factors of 0.2365 (6585 all unique reflections) and 0.087 (2914 reflections with F(o)>4 sigma(F(o))) by a full-matrix least-squares method. There are two molecules in an asymmetric unit. Both molecules have similar structures, which are favorable to bind with DNA in the minor groove. A modeling study of the A132-DNA complex based on the X-ray structures suggests that the sugar moiety of A132 may play an important role in recognizing the sequence of DNA base pairs.
authors.affiliation: Department of Biotechnology and Life Science, Faculty of Technology, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei, Tokyo 184-8588, Japan. kamitori@cc.tuat.ac.jp
authors.forename: Shigehiro
authors.initials: S
authors.lastname: Kamitori
authors.forename: Masayo
authors.initials: M
authors.lastname: Tanaka
authors.forename: Yasuki
authors.initials: Y
authors.lastname: Akita
authors.forename: Kazuhiro
authors.initials: K
authors.lastname: Yamamoto
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D001578:Benzopyrans / Q000737:chemistry*; D001665:Binding Sites; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry; D003630:Daunorubicin / Q000737:chemistry; D006027:Glycosides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D001578:Benzopyrans; D006027:Glycosides; C064492:3',4'-O-benzylidene-chartreusin; D004247:DNA; C002185:chartreusin; D003630:Daunorubicin