5wbe: Difference between revisions

Latest revision as of 12:18, 6 November 2024

COX-1:MOFEZOLAC COMPLEX STRUCTURE

Structural highlights

5wbe is a 2 chain structure with sequence from Ovis aries. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 2.75Å
Ligands:	63X, BOG, HEM, MAN, NAG
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

PGH1_SHEEP May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.

Publication Abstract from PubMed

The diarylisoxazole molecular scaffold is found in several NSAIDs, especially those with high selectivity for COX-1. Here, we have determined the structural basis for COX-1 binding to two diarylisoxazoles: mofezolac, which is polar and ionizable, and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6) that has very low polarity. X-ray analysis of the crystal structures of COX-1 bound to mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole allowed the identification of specific binding determinants within the enzyme active site, relevant to generate structure/activity relationships for diarylisoxazole NSAIDs.

Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).,Cingolani G, Panella A, Perrone MG, Vitale P, Di Mauro G, Fortuna CG, Armen RS, Ferorelli S, Smith WL, Scilimati A Eur J Med Chem. 2017 Jun 24;138:661-668. doi: 10.1016/j.ejmech.2017.06.045. PMID:28710965^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Cingolani G, Panella A, Perrone MG, Vitale P, Di Mauro G, Fortuna CG, Armen RS, Ferorelli S, Smith WL, Scilimati A. Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem. 2017 Jun 24;138:661-668. doi: 10.1016/j.ejmech.2017.06.045. PMID:28710965 doi:https://dx.doi.org/10.1016/j.ejmech.2017.06.045

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OCA

[1] Cingolani G, Panella A, Perrone MG, Vitale P, Di Mauro G, Fortuna CG, Armen RS, Ferorelli S, Smith WL, Scilimati A. Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem. 2017 Jun 24;138:661-668. doi: 10.1016/j.ejmech.2017.06.045. PMID:28710965 doi:https://dx.doi.org/10.1016/j.ejmech.2017.06.045

[1]

@@ Line 1: / Line 1: @@
 ==COX-1:MOFEZOLAC COMPLEX STRUCTURE==
-<StructureSection load='5wbe' size='340' side='right' caption='[[5wbe]], [[Resolution|resolution]] 2.75&Aring;' scene=''>
+<StructureSection load='5wbe' size='340' side='right'caption='[[5wbe]], [[Resolution|resolution]] 2.75&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[5wbe]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Ovis_ammon_aries Ovis ammon aries]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WBE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WBE FirstGlance]. <br>
+<table><tr><td colspan='2'>[[5wbe]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Ovis_aries Ovis aries]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WBE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5WBE FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=63X:Mofezolac'>63X</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</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></td></tr>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.75&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5u6x|5u6x]]</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=63X:2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanoic+acid'>63X</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</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></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PTGS1, COX1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9940 Ovis ammon aries])</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=5wbe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wbe OCA], [https://pdbe.org/5wbe PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5wbe RCSB], [https://www.ebi.ac.uk/pdbsum/5wbe PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5wbe ProSAT]</span></td></tr>
-<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Prostaglandin-endoperoxide_synthase Prostaglandin-endoperoxide synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.99.1 1.14.99.1] </span></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=5wbe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wbe OCA], [http://pdbe.org/5wbe PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wbe RCSB], [http://www.ebi.ac.uk/pdbsum/5wbe PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wbe ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[http://www.uniprot.org/uniprot/PGH1_SHEEP PGH1_SHEEP]] May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
+[https://www.uniprot.org/uniprot/PGH1_SHEEP PGH1_SHEEP] May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 21: / Line 19: @@
 </div>
 <div class="pdbe-citations 5wbe" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Cyclooxygenase 3D structures|Cyclooxygenase 3D structures]]
 == References ==
 <references/>
 __TOC__
 </StructureSection>
-[[Category: Ovis ammon aries]]
+[[Category: Large Structures]]
-[[Category: Prostaglandin-endoperoxide synthase]]
+[[Category: Ovis aries]]
-[[Category: Cingolani, G]]
+[[Category: Cingolani G]]
-[[Category: Panella, A]]
+[[Category: Panella A]]
-[[Category: Perrone, M G]]
+[[Category: Perrone MG]]
-[[Category: Scilimati, A]]
+[[Category: Scilimati A]]
-[[Category: Smith, W L]]
+[[Category: Smith WL]]
-[[Category: Vitale, P]]
+[[Category: Vitale P]]
-[[Category: Cox-1]]
-[[Category: Cyclooxygenase]]
-[[Category: Heme]]
-[[Category: Mofezolac]]
-[[Category: Oxidoreductase]]
-[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
-[[Category: Peroxidase]]
-[[Category: Prostaglandin]]

5wbe: Difference between revisions

Latest revision as of 12:18, 6 November 2024

COX-1:MOFEZOLAC COMPLEX STRUCTURE

Structural highlights

Function

Publication Abstract from PubMed

See Also

References

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