4e5d: Difference between revisions

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-[[Image:4e5d.png|left|200px]]
+==2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex==
+<StructureSection load='4e5d' size='340' side='right' caption='[[4e5d]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[4e5d]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Photinus_pyralis Photinus pyralis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4E5D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4E5D FirstGlance]. <br>
+</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0NJ:2-(2-FLUOROPHENYL)-6-METHOXY-1,3-BENZOTHIAZOLE'>0NJ</scene><br>
+<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Photinus-luciferin_4-monooxygenase_(ATP-hydrolyzing) Photinus-luciferin 4-monooxygenase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.13.12.7 1.13.12.7] </span></td></tr>
+<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4e5d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4e5d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4e5d RCSB], [http://www.ebi.ac.uk/pdbsum/4e5d PDBsum]</span></td></tr>
+<table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Firefly luciferase (FLuc) is frequently used as a reporter in high-throughput screening assays, owing to the exceptional sensitivity, dynamic range, and rapid measurement that bioluminescence affords. However, interaction of small molecules with FLuc has, to some extent, confounded its use in chemical biology and drug discovery. To identify and characterize chemotypes interacting with FLuc, we determined potency values for 360,864 compounds found in the NIH Molecular Libraries Small Molecule Repository, available in PubChem. FLuc inhibitory activity was observed for 12% of this library with discernible SAR. Characterization of 151 inhibitors demonstrated a variety of inhibition modes, including FLuc-catalyzed formation of multisubstrate adduct enzyme inhibitor complexes. As in some cell-based FLuc reporter assays, compounds acting as FLuc inhibitors yield paradoxical luminescence increases, thus data on compounds acquired from FLuc-dependent assays require careful analysis as described here.
-{{STRUCTURE_4e5d|  PDB=4e5d  |  SCENE=  }}
+Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.,Thorne N, Shen M, Lea WA, Simeonov A, Lovell S, Auld DS, Inglese J Chem Biol. 2012 Aug 24;19(8):1060-72. PMID:22921073<ref>PMID:22921073</ref>
-===2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex===
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-{{ABSTRACT_PUBMED_22921073}}
+==See Also==
+*[[Luciferase|Luciferase]]
-==About this Structure==
+== References ==
-[[4e5d]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Photinus_pyralis Photinus pyralis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4E5D OCA].
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Photinus pyralis]]
 [[Category: Auld, D S.]]