2k62: Difference between revisions
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[[Image: | ==NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate== | ||
<StructureSection load='2k62' size='340' side='right' caption='[[2k62]], [[NMR_Ensembles_of_Models | 7 NMR models]]' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[2k62]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Gallus_gallus Gallus gallus]. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2K62 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2K62 FirstGlance]. <br> | |||
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ITL:(3ALPHA,5ALPHA,8ALPHA)-3-[(N,N-BIS{2-[BIS(CARBOXYMETHYL)AMINO]ETHYL}-L-GAMMA-GLUTAMYL)AMINO]CHOLAN-24-OIC+ACID'>ITL</scene>, <scene name='pdbligand=YB:YTTERBIUM+(III)+ION'>YB</scene><br> | |||
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2jn3|2jn3]]</td></tr> | |||
<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">FABP1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9031 Gallus gallus])</td></tr> | |||
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2k62 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2k62 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2k62 RCSB], [http://www.ebi.ac.uk/pdbsum/2k62 PDBsum]</span></td></tr> | |||
<table> | |||
== Evolutionary Conservation == | |||
[[Image:Consurf_key_small.gif|200px|right]] | |||
Check<jmol> | |||
<jmolCheckbox> | |||
<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/k6/2k62_consurf.spt"</scriptWhenChecked> | |||
<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked> | |||
<text>to colour the structure by Evolutionary Conservation</text> | |||
</jmolCheckbox> | |||
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf]. | |||
<div style="clear:both"></div> | |||
<div style="background-color:#fffaf0;"> | |||
== 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<ref>PMID:18939814</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
==See Also== | ==See Also== | ||
*[[Fatty acid-binding protein|Fatty acid-binding protein]] | *[[Fatty acid-binding protein|Fatty acid-binding protein]] | ||
== References == | |||
== | <references/> | ||
< | __TOC__ | ||
</StructureSection> | |||
[[Category: Gallus gallus]] | [[Category: Gallus gallus]] | ||
[[Category: Aime, S.]] | [[Category: Aime, S.]] | ||
Revision as of 08:40, 29 September 2014
NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelateNMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate
Structural highlights
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 PubMedBile 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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