5ais: Difference between revisions

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'''Unreleased structure'''


The entry 5ais is ON HOLD
==Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.==
<StructureSection load='5ais' size='340' side='right'caption='[[5ais]], [[Resolution|resolution]] 1.85&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5ais]] 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=5AIS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5AIS 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]] 1.85&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CWC:4-(DIMETHYLAMINO)-N-[5-(1H-INDOL-4-YL)PYRIDIN-3-YL]BUTANAMIDE'>CWC</scene>, <scene name='pdbligand=GSH:GLUTATHIONE'>GSH</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=5ais FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ais OCA], [https://pdbe.org/5ais PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ais RCSB], [https://www.ebi.ac.uk/pdbsum/5ais PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ais 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.


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.
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>


Description: Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Zhou, X]]
<div class="pdbe-citations 5ais" style="background-color:#fffaf0;"></div>
[[Category: Edfeldt, F]]
 
[[Category: Perry, M]]
==See Also==
[[Category: Hansson, T]]
*[[Glutathione S-transferase 3D structures|Glutathione S-transferase 3D structures]]
[[Category: Sivars, U]]
== References ==
[[Category: Petersen, J]]
<references/>
[[Category: Wissler, L]]
__TOC__
[[Category: Evenas, J]]
</StructureSection>
[[Category: Narjes, F]]
[[Category: Homo sapiens]]
[[Category: Svensson, K]]
[[Category: Large Structures]]
[[Category: Feierberg, I]]
[[Category: Edfeldt F]]
[[Category: Rohman, M]]
[[Category: Evenas J]]
[[Category: Lepisto, M]]
[[Category: Feierberg I]]
[[Category: Ward, A]]
[[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]]
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