5aix: Difference between revisions

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'''Unreleased structure'''
==Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.==
<StructureSection load='5aix' size='340' side='right' caption='[[5aix]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5aix]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5AIX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5AIX FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GSH:GLUTATHIONE'>GSH</scene>, <scene name='pdbligand=KRX:6-(3-METHOXYPHENYL)-N-[1-(2,2,2-TRIFLUOROETHYL)PIPERIDIN-4-YL]PYRIDINE-3-CARBOXAMIDE'>KRX</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5ais|5ais]], [[5aiv|5aiv]]</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=5aix FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5aix OCA], [http://www.rcsb.org/pdb/explore.do?structureId=5aix RCSB], [http://www.ebi.ac.uk/pdbsum/5aix PDBsum]</span></td></tr>
</table>
== Function ==
[[http://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.


The entry 5aix is ON HOLD
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>


Authors: Edfeldt, F., Evenas, J., Lepisto, M., Ward, A., Petersen, J., Wissler, L., Rohman, M., Sivars, U., Svensson, K., Perry, M., Feierberg, I., Zhou, X., Hansson, T., Narjes, F.
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 
</div>
Description: Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
== References ==
[[Category: Unreleased Structures]]
<references/>
[[Category: Zhou, X]]
__TOC__
</StructureSection>
[[Category: Edfeldt, F]]
[[Category: Edfeldt, F]]
[[Category: Evenas, J]]
[[Category: Feierberg, I]]
[[Category: Hansson, T]]
[[Category: Lepisto, M]]
[[Category: Narjes, F]]
[[Category: Perry, M]]
[[Category: Perry, M]]
[[Category: Hansson, T]]
[[Category: Petersen, J]]
[[Category: Rohman, M]]
[[Category: Sivars, U]]
[[Category: Sivars, U]]
[[Category: Petersen, J]]
[[Category: Wissler, L]]
[[Category: Evenas, J]]
[[Category: Narjes, F]]
[[Category: Svensson, K]]
[[Category: Svensson, K]]
[[Category: Feierberg, I]]
[[Category: Rohman, M]]
[[Category: Lepisto, M]]
[[Category: Ward, A]]
[[Category: Ward, A]]
[[Category: Wissler, L]]
[[Category: Zhou, X]]
[[Category: Focused screening]]
[[Category: Hit validation]]
[[Category: Indole]]
[[Category: Pgds inhibitor]]
[[Category: Prostaglandin d2 synthase]]
[[Category: Transferase]]
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