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Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties

Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties

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SHIEH, Huey-Sheng, Sandro GHISLA, Louise Karle HANSON, Martha L. LUDWIG, Christer E. NORDMAN, 1981. Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties. In: Biochemistry. 20(16), pp. 4766-4774. ISSN 0006-2960. eISSN 1520-4995

@article{Shieh1981Molec-6876, title={Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties}, year={1981}, doi={10.1021/bi00519a037}, number={16}, volume={20}, issn={0006-2960}, journal={Biochemistry}, pages={4766--4774}, author={Shieh, Huey-Sheng and Ghisla, Sandro and Hanson, Louise Karle and Ludwig, Martha L. and Nordman, Christer E.} }

<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bibo="http://purl.org/ontology/bibo/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dcterms="http://purl.org/dc/terms/" xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > <rdf:Description rdf:about="https://kops.uni-konstanz.de/rdf/resource/123456789/6876"> <dc:contributor>Ludwig, Martha L.</dc:contributor> <dc:creator>Nordman, Christer E.</dc:creator> <dc:format>application/pdf</dc:format> <dc:contributor>Ghisla, Sandro</dc:contributor> <dcterms:bibliographicCitation>First publ. in: Biochemistry 20 (1981) ,16, pp. 4766-4774</dcterms:bibliographicCitation> <dc:language>eng</dc:language> <dcterms:rights rdf:resource="https://creativecommons.org/licenses/by-nc-nd/2.0/legalcode"/> <dcterms:abstract xml:lang="eng">The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N402●C7H7N02●H2O)crystallizes from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 Å, c = 7.045 Å, α = 95.44°, β = 95.86°, and γ = 105.66°. The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating lumiflavin and un-ionized (neutral) 2-aminobenzoic acid molecules. Two different modes of stacking interaction are observed. In one, 2-aminobenzoic acid overlaps all three of the isoalloxazine rings, at a mean distance of 3.36 Å; in the other, 2-aminobenzoic acid interacts with the pyrazine and dimethylbenzene moieties, at a distance of 3.42 Å. Perpendicular to the stacking direction, the molecules form a continuous sheet. Each flavin is hydrogen bonded via O(2) and NH(3) to two symmetrically related aminobenzoates; the water of crystallization forms three hydrogen bonds, bridging two flavins, via O(4) and N(5), and one aminobenzoic acid. The red color of the crystals results from a charge-transfer transition involving stacked flavin and 2-aminobenzoic acid molecules. Measurements of the polarized optical absorption spectra of crystals show that the transition moment direction for the long wavelength absorbance (beyond 530 nm) contains an out-of-plane component which can only arise from a charge-transfer interaction. Since the amino N does not make exceptionally close interactions with isoalloxazine atoms in either stacking mode (minimum interatomic distance 3.52 Å), the charge transfer is presumed to involve Pi orbitals of the 2-aminobenzoic acid donor.</dcterms:abstract> <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/6876"/> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:29:50Z</dcterms:available> <dcterms:title>Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties</dcterms:title> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:29:50Z</dc:date> <dc:creator>Ghisla, Sandro</dc:creator> <dc:creator>Shieh, Huey-Sheng</dc:creator> <dc:creator>Hanson, Louise Karle</dc:creator> <dc:contributor>Hanson, Louise Karle</dc:contributor> <dc:contributor>Shieh, Huey-Sheng</dc:contributor> <dc:rights>deposit-license</dc:rights> <dcterms:issued>1981</dcterms:issued> <dc:creator>Ludwig, Martha L.</dc:creator> <dc:contributor>Nordman, Christer E.</dc:contributor> </rdf:Description> </rdf:RDF>

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