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4np2

From Proteopedia

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Current revision

Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule

Structural highlights

4np2 is a 1 chain structure with sequence from Mus musculus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:	, , ,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

CD44_MOUSE Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.

Publication Abstract from PubMed

Selective inhibitors of hyaluronan (HA) binding to the cell surface receptor CD44 will have value as probes of CD44-mediated signaling and have potential as therapeutic agents in chronic inflammation, cardiovascular disease, and cancer. Using biophysical binding assays, fragment screening, and crystallographic characterization of complexes with the CD44 HA binding domain, we have discovered an inducible pocket adjacent to the HA binding groove into which small molecules may bind. Iterations of fragment combination and structure-driven design have allowed identification of a series of 1,2,3,4-tetrahydroisoquinolines as the first nonglycosidic inhibitors of the CD44-HA interaction. The affinity of these molecules for the CD44 HA binding domain parallels their ability to interfere with CD44 binding to polymeric HA in vitro. X-ray crystallographic complexes of lead compounds are described and compared to a new complex with a short HA tetrasaccharide, to establish the tetrahydroisoquinoline pharmacophore as an attractive starting point for lead optimization.

Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.,Liu LK, Finzel BC J Med Chem. 2014 Mar 27;57(6):2714-25. doi: 10.1021/jm5000276. Epub 2014 Mar 7. PMID:24606063^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Liu LK, Finzel BC. Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors. J Med Chem. 2014 Mar 27;57(6):2714-25. doi: 10.1021/jm5000276. Epub 2014 Mar 7. PMID:24606063 doi:http://dx.doi.org/10.1021/jm5000276

1 Structural highlights
2 Function
3 Publication Abstract from PubMed
4 See Also
5 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/4np2"

Categories: Large Structures | Mus musculus | Finzel B | Liu LK

@@ Line 1: / Line 1: @@
 ==Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule==
-<StructureSection load='4np2' size='340' side='right' caption='[[4np2]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
+<StructureSection load='4np2' size='340' side='right'caption='[[4np2]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[4np2]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4NP2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4NP2 FirstGlance]. <br>
+<table><tr><td colspan='2'>[[4np2]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4NP2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4NP2 FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2L1:2-[(4-METHYL-1H-IMIDAZOL-5-YL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLINE'>2L1</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2L1:2-[(4-METHYL-1H-IMIDAZOL-5-YL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLINE'>2L1</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4mrd|4mrd]], [[4mre|4mre]], [[4mrf|4mrf]], [[4mrg|4mrg]], [[4mrh|4mrh]], [[4np3|4np3]]</td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4np2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4np2 OCA], [https://pdbe.org/4np2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4np2 RCSB], [https://www.ebi.ac.uk/pdbsum/4np2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4np2 ProSAT]</span></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Cd44, Cd44 Ly-24, Ly-24 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>
-<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4np2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4np2 OCA], [http://pdbe.org/4np2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4np2 RCSB], [http://www.ebi.ac.uk/pdbsum/4np2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4np2 ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[http://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE]] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.
+[https://www.uniprot.org/uniprot/CD44_MOUSE CD44_MOUSE] Main cell surface receptor for hyaluronate. Adhesion to mucosal high endothelial venule and to types I and VI collagen. Probably involved in matrix adhesion, lymphocyte activation and lymph node homing.
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 27: / Line 25: @@
 __TOC__
 </StructureSection>
-[[Category: Lk3 transgenic mice]]
+[[Category: Large Structures]]
-[[Category: Finzel, B]]
+[[Category: Mus musculus]]
-[[Category: Liu, L K]]
+[[Category: Finzel B]]
-[[Category: Cell adhesion-inhibitor complex]]
+[[Category: Liu LK]]
-[[Category: Cell surface]]
-[[Category: Cell surface receptor]]
-[[Category: Hyaluronan]]
-[[Category: Link module]]
-[[Category: Non-glycosylated]]

4np2

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Current revision

Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule

Structural highlights

Function

Publication Abstract from PubMed

See Also

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

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