2k62

NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate

spinqualitylabelsall models 2k62 Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2k62 is a 1 chain structure with sequence from Gallus gallus. Full experimental information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: Solution NMR Ligands: ITL, YB Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function FABPL_CHICK Binds free fatty acids and their coenzyme A derivatives, bilirubin, and some other small molecules in the cytoplasm. May be involved in intracellular lipid transport. Binds 2 molecules of cholate per subunit. Evolutionary Conservation Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf. Publication Abstract from PubMed Bile acid-conjugated gadolinium chelates were shown to display promising features for the development of hepatospecific constrast agents for magnetic resonance imaging (MRI). The study of the pharmacokinetics of these compounds should address their possible interaction with the bile acid protein transporters. We have previously shown that a 5beta-cholanoic acid-based contrast agent is efficiently internalized in hepatocytes and is able to bind to a liver bile acid binding protein (BABP) in vitro. Here we report the solution structure of the adduct between a BABP and a gadolinium chelate/bile acid conjugate. The identification of unambiguous intermolecular distance restraints was possible through 3D edited/filtered NOESY-HSQC experiments, together with distance information derived from paramagnetic relaxation enhancements. These intermolecular contacts were used for the structure determination of the complex, using the data-driven docking software HADDOCK. The obtained results represent the starting point for the design of new and more efficient MRI contrast agents. Solution Structure of the Supramolecular Adduct between a Liver Cytosolic Bile Acid Binding Protein and a Bile Acid-Based Gadolinium(III)-Chelate, a Potential Hepatospecific Magnetic Resonance Imaging Contrast Agent.,Tomaselli S, Zanzoni S, Ragona L, Gianolio E, Aime S, Assfalg M, Molinari H J Med Chem. 2008 Oct 22. PMID:18939814 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Fatty acid-binding protein 3D structures

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