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4oty

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(New page: {{STRUCTURE_4oty| PDB=4oty | SCENE= }} ===Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2=== {{ABSTRACT_PUBMED_24060487}} ==Function== [[http://www.uniprot.o...)
Current revision (17:18, 20 September 2023) (edit) (undo)
 
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{{STRUCTURE_4oty| PDB=4oty | SCENE= }}
 
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===Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2===
 
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{{ABSTRACT_PUBMED_24060487}}
 
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==Function==
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==Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2==
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[[http://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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<StructureSection load='4oty' size='340' side='right'caption='[[4oty]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4oty]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=4llz 4llz]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4OTY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4OTY 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]] 2.354&#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=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=LUR:{2-[(2-CHLORO-6-FLUOROPHENYL)AMINO]-5-METHYLPHENYL}ACETIC+ACID'>LUR</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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=4oty FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4oty OCA], [https://pdbe.org/4oty PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4oty RCSB], [https://www.ebi.ac.uk/pdbsum/4oty PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4oty 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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Lumiracoxib is a substrate-selective inhibitor of endocannabinoid oxygenation by cyclooxygenase-2 (COX-2). We assayed a series of lumiracoxib derivatives to identify the structural determinants of substrate-selective inhibition. The hydrogen-bonding potential of the substituents at the ortho positions of the aniline ring dictated the potency and substrate selectivity of the inhibitors. The presence of a 5'-methyl group on the phenylacetic acid ring increased the potency of molecules with a single ortho substituent. Des-fluorolumiracoxib (2) was the most potent and selective inhibitor of endocannabinoid oxygenation. The positioning of critical substituents in the binding site was identified from a 2.35A crystal structure of lumiracoxib bound to COX-2.
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==About this Structure==
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Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.,Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ Bioorg Med Chem Lett. 2013 Nov 1;23(21):5860-5864. doi:, 10.1016/j.bmcl.2013.08.097. Epub 2013 Sep 6. PMID:24060487<ref>PMID:24060487</ref>
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[[4oty]] is a 2 chain structure. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=4llz 4llz]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4OTY OCA].
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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:024060487</ref><references group="xtra"/><references/>
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</div>
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[[Category: Prostaglandin-endoperoxide synthase]]
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<div class="pdbe-citations 4oty" style="background-color:#fffaf0;"></div>
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[[Category: Banerjee, S.]]
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[[Category: Marnett, L J.]]
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==See Also==
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[[Category: Windsor, M A.]]
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*[[Cyclooxygenase 3D structures|Cyclooxygenase 3D structures]]
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[[Category: Xu, S.]]
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== References ==
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[[Category: Drug complex]]
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<references/>
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[[Category: Glycosylation]]
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__TOC__
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[[Category: Heme]]
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</StructureSection>
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[[Category: Monotopic membrane protein]]
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[[Category: Large Structures]]
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[[Category: Nsaid]]
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[[Category: Mus musculus]]
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[[Category: Oxidoreductase]]
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[[Category: Banerjee S]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Marnett LJ]]
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[[Category: Protein-drug complex]]
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[[Category: Windsor MA]]
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[[Category: Xu S]]

Current revision

Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2

PDB ID 4oty

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