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1kjr

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(New page: 200px<br /> <applet load="1kjr" size="450" color="white" frame="true" align="right" spinBox="true" caption="1kjr, resolution 1.55&Aring;" /> '''Crystal Structure o...)
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[[Image:1kjr.gif|left|200px]]<br />
 
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<applet load="1kjr" size="450" color="white" frame="true" align="right" spinBox="true"
 
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caption="1kjr, resolution 1.55&Aring;" />
 
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'''Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine'''<br />
 
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==Overview==
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==Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine==
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The high-resolution X-ray crystal structures of the carbohydrate, recognition domain of human galectin-3 were solved in complex with, N-acetyllactosamine (LacNAc) and the high-affinity inhibitor, methyl, 2-acetamido-2-deoxy-4-O-(3-deoxy-3-[4-methoxy-2,3,5,6-tetrafluorobenzamido, ]-beta-D-galactopyranose)-beta-D-glucopyranoside, to gain insight into the, basis for the affinity-enhancing effect of the, 4-methoxy-2,3,5,6-tetrafluorobenzamido moiety. The structures show that, the side chain of Arg144 stacks against the aromatic moiety of the, inhibitor, an interaction made possible by a reorientation of the side, chain relative to that seen in the LacNAc complex. Based on these, structures, synthesis of second generation LacNAc derivatives carrying, aromatic amides at 3'-C, followed by screening with a novel fluorescence, polarization assay, has led to the identification of inhibitors with, further enhanced affinity for galectin-3 (K(d) &gt; or = 320 nM). The, thermodynamic parameters describing the binding of the galectin-3, C-terminal to selected inhibitors were determined by isothermal titration, calorimetry and showed that the affinity enhancements were due to, favorable enthalpic contributions. These enhancements could be, rationalized by the combined effects of the inhibitor aromatic structure, on a cation-Pi interaction and of direct interactions between the aromatic, substituents and the protein. The results demonstrate that protein-ligand, interactions can be significantly enhanced by the fine-tuning of, arginine-arene interactions.
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<StructureSection load='1kjr' size='340' side='right'caption='[[1kjr]], [[Resolution|resolution]] 1.55&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1kjr]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1KJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1KJR FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.55&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BEK:2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE'>BEK</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GAL:BETA-D-GALACTOSE'>GAL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1kjr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1kjr OCA], [https://pdbe.org/1kjr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1kjr RCSB], [https://www.ebi.ac.uk/pdbsum/1kjr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1kjr ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/LEG3_HUMAN LEG3_HUMAN] Galactose-specific lectin which binds IgE. May mediate with the alpha-3, beta-1 integrin the stimulation by CSPG4 of endothelial cells migration. Together with DMBT1, required for terminal differentiation of columnar epithelial cells during early embryogenesis (By similarity). In the nucleus: acts as a pre-mRNA splicing factor. Involved in acute inflammatory responses including neutrophil activation and adhesion, chemoattraction of monocytes macrophages, opsonization of apoptotic neutrophils, and activation of mast cells.<ref>PMID:15181153</ref> <ref>PMID:19594635</ref> <ref>PMID:19616076</ref>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/kj/1kjr_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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/main_output.php?pdb_ID=1kjr ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1KJR is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with NAG and CL as [http://en.wikipedia.org/wiki/ligands ligands]. Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1KJR OCA].
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*[[Galectin 3D structures|Galectin 3D structures]]
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== References ==
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==Reference==
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<references/>
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Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction., Sorme P, Arnoux P, Kahl-Knutsson B, Leffler H, Rini JM, Nilsson UJ, J Am Chem Soc. 2005 Feb 16;127(6):1737-43. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15701008 15701008]
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Arnoux, P.]]
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[[Category: Arnoux P]]
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[[Category: Kahl-Knutsson, B.]]
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[[Category: Kahl-Knutsson B]]
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[[Category: Leffler, H.]]
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[[Category: Leffler H]]
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[[Category: Nilsson, U.J.]]
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[[Category: Nilsson UJ]]
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[[Category: Rini, J.M.]]
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[[Category: Rini JM]]
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[[Category: Sorme, P.]]
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[[Category: Sorme P]]
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[[Category: CL]]
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[[Category: NAG]]
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[[Category: all beta]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Mon Nov 12 17:51:28 2007''
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Current revision

Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine

PDB ID 1kjr

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