3mqe

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{{STRUCTURE_3mqe| PDB=3mqe | SCENE= }}
 
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===Structure of SC-75416 bound at the COX-2 active site===
 
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{{ABSTRACT_PUBMED_20709553}}
 
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==About this Structure==
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==Structure of SC-75416 bound at the COX-2 active site==
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[[3mqe]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3MQE OCA].
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<StructureSection load='3mqe' size='340' side='right'caption='[[3mqe]], [[Resolution|resolution]] 2.80&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3mqe]] is a 4 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=3MQE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3MQE 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]] 2.8&#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=416:(2S)-7-TERT-BUTYL-6-CHLORO-2-(TRIFLUOROMETHYL)-2H-CHROMENE-3-CARBOXYLIC+ACID'>416</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=PRD_900017:triacetyl-beta-chitotriose'>PRD_900017</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=3mqe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3mqe OCA], [https://pdbe.org/3mqe PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3mqe RCSB], [https://www.ebi.ac.uk/pdbsum/3mqe PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3mqe ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/PGH2_MOUSE PGH2_MOUSE] Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.<ref>PMID:12925531</ref> <ref>PMID:20463020</ref> <ref>PMID:20810665</ref> <ref>PMID:21489986</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this Letter, we provide the structure-activity relationships, optimization of design, testing criteria, and human half-life data for a series of selective COX-2 inhibitors. During the course of our structure-based drug design efforts, we discovered two distinct binding modes within the COX-2 active site for differently substituted members of this class. The challenge of a undesirably long human half-life for the first clinical candidate 1t(1/2)=360h was addressed by multiple strategies, leading to the discovery of 29b-(S) (SC-75416) with t(1/2)=34h.
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==See Also==
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The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.,Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, Pawlitz JL, Kurumbail RG, Maziasz T, Talley JJ, Kiefer JR, Carter J Bioorg Med Chem Lett. 2010 Jul 24. PMID:20709553<ref>PMID:20709553</ref>
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*[[Cyclooxygenase|Cyclooxygenase]]
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<ref group="xtra">PMID:020709553</ref><references group="xtra"/>
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</div>
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<div class="pdbe-citations 3mqe" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Cyclooxygenase 3D structures|Cyclooxygenase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Mus musculus]]
[[Category: Mus musculus]]
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[[Category: Prostaglandin-endoperoxide synthase]]
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[[Category: Graneto MJ]]
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[[Category: Graneto, M J.]]
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[[Category: Kiefer JR]]
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[[Category: Kiefer, J R.]]
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[[Category: Limburg D]]
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[[Category: Limburg, D.]]
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[[Category: Rogier J]]
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[[Category: Rogier, J.]]
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[[Category: Springer J]]
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[[Category: Springer, J.]]
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[[Category: Wang JL]]
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[[Category: Wang, J L.]]
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[[Category: Cox-2]]
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[[Category: Cox2]]
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[[Category: Cyclooxygenase-2]]
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[[Category: Dioxygenase]]
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[[Category: Disulfide bond]]
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[[Category: Endoplasmic reticulum]]
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[[Category: Fatty acid biosynthesis]]
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[[Category: Glycoprotein]]
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[[Category: Heme]]
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[[Category: Iron]]
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[[Category: Lipid synthesis]]
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[[Category: Membrane]]
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[[Category: Metal-binding]]
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[[Category: Microsome]]
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[[Category: Oxidoreductase]]
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[[Category: Peroxidase]]
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[[Category: Pgh2s-2]]
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[[Category: Phosphoprotein]]
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[[Category: Prostaglandin biosynthesis]]
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Current revision

Structure of SC-75416 bound at the COX-2 active site

PDB ID 3mqe

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