3mjy

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[[Image:3mjy.jpg|left|200px]]
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==Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 5-Aminoorotic acid==
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<StructureSection load='3mjy' size='340' side='right' caption='[[3mjy]], [[Resolution|resolution]] 1.96&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3mjy]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Leishmania_major Leishmania major]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3MJY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3MJY FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMN:FLAVIN+MONONUCLEOTIDE'>FMN</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IJZ:5-AMINO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC+ACID'>IJZ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3mhu|3mhu]], [[3gye|3gye]], [[3c3n|3c3n]]</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">LmjF16.0530 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5664 Leishmania major])</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydroorotate_oxidase Dihydroorotate oxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.3.1 1.3.3.1] </span></td></tr>
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<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=3mjy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3mjy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3mjy RCSB], [http://www.ebi.ac.uk/pdbsum/3mjy PDBsum]</span></td></tr>
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<table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The enzyme dihydroorotate dehydrogenase (DHODH) has been suggested as a promising target for the design of trypanocidal agents. We report here the discovery of novel inhibitors of Trypanosoma cruzi DHODH identified by a combination of virtual screening and ITC methods. Monitoring of the enzymatic reaction in the presence of selected ligands together with structural information obtained from X-ray crystallography analysis have allowed the identification and validation of a novel site of interaction (S2 site). This has provided important structural insights for the rational design of T. cruzi and Leishmania major DHODH inhibitors. The most potent compound (1) in the investigated series inhibits TcDHODH enzyme with Kiapp value of 19.28 muM and possesses a ligand efficiency of 0.54 kcal mol(-1) per non-H atom. The compounds described in this work are promising hits for further development.
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Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.,Cheleski J, Rocha JR, Pinheiro MP, Wiggers HJ, da Silva AB, Nonato MC, Montanari CA Eur J Med Chem. 2010 Dec;45(12):5899-909. Epub 2010 Oct 7. PMID:20965617<ref>PMID:20965617</ref>
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The line below this paragraph, containing "STRUCTURE_3mjy", creates the "Structure Box" on the page.
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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or leave the SCENE parameter empty for the default display.
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{{STRUCTURE_3mjy| PDB=3mjy | SCENE= }}
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===Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 5-Aminoorotic acid===
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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</div>
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== References ==
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<references/>
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The line below this paragraph, {{ABSTRACT_PUBMED_20965617}}, adds the Publication Abstract to the page
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__TOC__
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(as it appears on PubMed at http://www.pubmed.gov), where 20965617 is the PubMed ID number.
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</StructureSection>
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{{ABSTRACT_PUBMED_20965617}}
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==About this Structure==
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[[3mjy]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Thermomicrobium_roseum Thermomicrobium roseum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3MJY OCA].
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==Reference==
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<ref group="xtra">PMID:20965617</ref><references group="xtra"/>
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[[Category: Dihydroorotate oxidase]]
[[Category: Dihydroorotate oxidase]]
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[[Category: Thermomicrobium roseum]]
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[[Category: Leishmania major]]
[[Category: Cheleski, J.]]
[[Category: Cheleski, J.]]
[[Category: Montanari, C A.]]
[[Category: Montanari, C A.]]
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[[Category: Pinheiro, M P.]]
[[Category: Pinheiro, M P.]]
[[Category: Rocha, J R.]]
[[Category: Rocha, J R.]]
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[[Category: Dihydroorotate dehydrogenase]]
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[[Category: Oxidoreductase]]
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[[Category: Pyrd]]

Revision as of 10:41, 28 May 2014

Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 5-Aminoorotic acid

3mjy, resolution 1.96Å

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