5aiv
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.== | |
| + | <StructureSection load='5aiv' size='340' side='right'caption='[[5aiv]], [[Resolution|resolution]] 2.04Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5aiv]] is a 4 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=5AIV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5AIV FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.04Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GSH:GLUTATHIONE'>GSH</scene>, <scene name='pdbligand=M1W:3-(1H-INDOL-4-YL)-N-(3-METHOXYPROPYL)-1,2,4-OXADIAZOLE-5-CARBOXAMIDE'>M1W</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></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=5aiv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5aiv OCA], [https://pdbe.org/5aiv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5aiv RCSB], [https://www.ebi.ac.uk/pdbsum/5aiv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5aiv ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/HPGDS_HUMAN HPGDS_HUMAN] Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide.<ref>PMID:10824118</ref> <ref>PMID:11672424</ref> <ref>PMID:9425264</ref> <ref>PMID:9353279</ref> <ref>PMID:12627223</ref> <ref>PMID:15113825</ref> <ref>PMID:16547010</ref> <ref>PMID:19939518</ref> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Human H-PGDS has shown promise as a potential target for anti-allergic and anti-inflammatory drugs. Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays. Compounds with low nanomolar potency, favorable physico-chemical properties and inhibitory activity in human mast cells have been identified. In addition, our studies suggest that the active site of hH-PGDS can accommodate larger structural diversity than previously thought, such as the introduction of polar groups in the inner part of the binding pocket. | ||
| - | + | Identification of indole inhibitors of human hematopoietic prostaglandin D2 synthase (hH-PGDS).,Edfeldt F, Evenas J, Lepisto M, Ward A, Petersen J, Wissler L, Rohman M, Sivars U, Svensson K, Perry M, Feierberg I, Zhou XH, Hansson T, Narjes F Bioorg Med Chem Lett. 2015 Jun 15;25(12):2496-500. doi:, 10.1016/j.bmcl.2015.04.065. Epub 2015 Apr 28. PMID:25978964<ref>PMID:25978964</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 5aiv" style="background-color:#fffaf0;"></div> |
| - | [[Category: Edfeldt | + | |
| - | [[Category: | + | ==See Also== |
| - | [[Category: Hansson | + | *[[Glutathione S-transferase 3D structures|Glutathione S-transferase 3D structures]] |
| - | [[Category: | + | == References == |
| - | [[Category: | + | <references/> |
| - | [[Category: | + | __TOC__ |
| - | [[Category: | + | </StructureSection> |
| - | [[Category: | + | [[Category: Homo sapiens]] |
| - | [[Category: | + | [[Category: Large Structures]] |
| - | [[Category: | + | [[Category: Edfeldt F]] |
| - | [[Category: | + | [[Category: Evenas J]] |
| - | [[Category: | + | [[Category: Feierberg I]] |
| - | [[Category: | + | [[Category: Hansson T]] |
| + | [[Category: Lepisto M]] | ||
| + | [[Category: Narjes F]] | ||
| + | [[Category: Perry M]] | ||
| + | [[Category: Petersen J]] | ||
| + | [[Category: Rohman M]] | ||
| + | [[Category: Sivars U]] | ||
| + | [[Category: Svensson K]] | ||
| + | [[Category: Ward A]] | ||
| + | [[Category: Wissler L]] | ||
| + | [[Category: Zhou X]] | ||
Current revision
Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
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Categories: Homo sapiens | Large Structures | Edfeldt F | Evenas J | Feierberg I | Hansson T | Lepisto M | Narjes F | Perry M | Petersen J | Rohman M | Sivars U | Svensson K | Ward A | Wissler L | Zhou X
