3qmo

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[[Image:3qmo.png|left|200px]]
 
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==X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2==
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The line below this paragraph, containing "STRUCTURE_3qmo", creates the "Structure Box" on the page.
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<StructureSection load='3qmo' size='340' side='right'caption='[[3qmo]], [[Resolution|resolution]] 3.00&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3qmo]] is a 2 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=3QMO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QMO 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]] 3&#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=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=NDG:2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE'>NDG</scene>, <scene name='pdbligand=NS4:N-[2-(CYCLOHEXYLOXY)-4-NITROPHENYL]METHANESULFONAMIDE'>NS4</scene></td></tr>
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{{STRUCTURE_3qmo| PDB=3qmo | SCENE= }}
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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=3qmo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qmo OCA], [https://pdbe.org/3qmo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qmo RCSB], [https://www.ebi.ac.uk/pdbsum/3qmo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qmo 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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The cyclooxygenases (COX-1 and COX-2) are membrane-associated, heme-containing homodimers that generate prostaglandin H(2) from arachidonic acid (AA) in the committed step of prostaglandin biogenesis and are the targets for nonsteroidal anti-inflammatory drugs (NSAIDs). N-(2-cyclohexyloxy-4-nitrophenyl) methanesulfonamide (NS-398) was the first in a series of isoform-selective drugs designed to preferentially inhibit COX-2, with the aim of ameliorating many of the toxic gastrointestinal side effects caused by conventional NSAID inhibition. We determined the X-ray crystal structure of murine COX-2 in complex with NS-398 utilizing synchrotron radiation to 3.0A resolution. NS-398 binds in the cyclooxygenase channel in a conformation that is different than that observed for other COX-2-selective inhibitors, such as celecoxib, with no discernible penetration into the side pocket formed in COX-2 by the isoform-specific substitutions of I434V, H513R, and I523V. Instead, the methanesulfonamide moiety of NS-398 interacts with the side chain of Arg-120 at the opening of the cyclooxygenase channel, similar to that observed for acidic, nonselective NSAIDs such as indomethacin and flurbiprofen. Our structure validates inhibitor studies that identified Arg-120 as a molecular determinant for time-dependent inhibition of COX-2 by NS-398.
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===X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2===
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The structure of NS-398 bound to cyclooxygenase-2.,Vecchio AJ, Malkowski MG J Struct Biol. 2011 Aug 6. PMID:21843643<ref>PMID:21843643</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3qmo" style="background-color:#fffaf0;"></div>
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==About this Structure==
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==See Also==
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[[3qmo]] is a 2 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=3QMO OCA].
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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: Malkowski MG]]
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[[Category: Malkowski, M G.]]
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[[Category: Vecchio AJ]]
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[[Category: Vecchio, A J.]]
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[[Category: Biological dimer]]
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[[Category: Dimer]]
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[[Category: Monotopic membrane protein]]
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[[Category: N-glycosylation]]
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[[Category: Oxidoreductase]]
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Current revision

X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2

PDB ID 3qmo

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