1rwx: Difference between revisions

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-[[Image:1rwx.gif|left|200px]]
- {{Structure
+==Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid==
-|PDB= 1rwx |SIZE=350|CAPTION= <scene name='initialview01'>1rwx</scene>, resolution 1.85&Aring;
+<StructureSection load='1rwx' size='340' side='right'caption='[[1rwx]], [[Resolution|resolution]] 1.85&Aring;' scene=''>
-|SITE=
+== Structural highlights ==
-|LIGAND= <scene name='pdbligand=YBH:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC+ACID'>YBH</scene>
+<table><tr><td colspan='2'>[[1rwx]] is a 2 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=1RWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1RWX FirstGlance]. <br>
-|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Caspase-1 Caspase-1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.36 3.4.22.36] </span>
+</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>
-|GENE= CASP1, IL1BC, IL1BCE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=YBH:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC+ACID'>YBH</scene></td></tr>
-|DOMAIN=
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1rwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rwx OCA], [https://pdbe.org/1rwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1rwx RCSB], [https://www.ebi.ac.uk/pdbsum/1rwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1rwx ProSAT]</span></td></tr>
-|RELATEDENTRY=[[1ice|1ICE]], [[1bmq|1BMQ]], [[1ibc|1IBC]], [[1rwk|1RWK]], [[1rwm|1RWM]], [[1rwn|1RWN]], [[1rwo|1RWO]], [[1rwp|1RWP]], [[1rwv|1RWV]], [[1rww|1RWW]]
+</table>
-|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rwx OCA], [http://www.ebi.ac.uk/pdbsum/1rwx PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1rwx RCSB]</span>
+== Function ==
-}}
+[https://www.uniprot.org/uniprot/CASP1_HUMAN CASP1_HUMAN] Thiol protease that cleaves IL-1 beta between an Asp and an Ala, releasing the mature cytokine which is involved in a variety of inflammatory processes. Important for defense against pathogens. Cleaves and activates sterol regulatory element binding proteins (SREBPs). Can also promote apoptosis.<ref>PMID:7876192</ref> <ref>PMID:15498465</ref>
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/rw/1rwx_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1rwx ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.
-'''Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid'''
+Tethering identifies fragment that yields potent inhibitors of human caspase-1.,Fahr BT, O'Brien T, Pham P, Waal ND, Baskaran S, Raimundo BC, Lam JW, Sopko MM, Purkey HE, Romanowski MJ Bioorg Med Chem Lett. 2006 Feb;16(3):559-62. Epub 2005 Nov 4. PMID:16274992<ref>PMID:16274992</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 1rwx" style="background-color:#fffaf0;"></div>
-==Overview==
+==See Also==
-Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.
+*[[Caspase 3D structures|Caspase 3D structures]]
+== References ==
-==About this Structure==
+<references/>
-RWX is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1RWX OCA].
+__TOC__
+</StructureSection>
-==Reference==
-Tethering identifies fragment that yields potent inhibitors of human caspase-1., Fahr BT, O'Brien T, Pham P, Waal ND, Baskaran S, Raimundo BC, Lam JW, Sopko MM, Purkey HE, Romanowski MJ, Bioorg Med Chem Lett. 2006 Feb;16(3):559-62. Epub 2005 Nov 4. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16274992 16274992]
-[[Category: Caspase-1]]
 [[Category: Homo sapiens]]
-[[Category: Protein complex]]
+[[Category: Large Structures]]
-[[Category: Brien, T O.]]
+[[Category: Fahr BT]]
-[[Category: Fahr, B T.]]
+[[Category: O'Brien T]]
-[[Category: Romanowski, M J.]]
+[[Category: Romanowski MJ]]
-[[Category: hydrolase]]
-[[Category: protein-small molecule inhibitor complex]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:34:09 2008''