4ea0

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[[Image:4ea0.png|left|200px]]
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==Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651==
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<StructureSection load='4ea0' size='340' side='right' caption='[[4ea0]], [[Resolution|resolution]] 2.12&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4ea0]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EA0 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EA0 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=651:(3R)-3-BIPHENYL-4-YL-1-AZABICYCLO[2.2.2]OCTAN-3-OL'>651</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=POP:PYROPHOSPHATE+2-'>POP</scene>, <scene name='pdbligand=TLA:L(+)-TARTARIC+ACID'>TLA</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4e9z|4e9z]], [[4ea1|4ea1]], [[4ea2|4ea2]], [[4e9u|4e9u]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">crtM ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 Staphylococcus aureus])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/4,4'-diapophytoene_synthase 4,4'-diapophytoene synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.5.1.96 2.5.1.96] </span></td></tr>
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<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=4ea0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ea0 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ea0 RCSB], [http://www.ebi.ac.uk/pdbsum/4ea0 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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We report X-ray crystallographic structures of three inhibitors bound to dehydrosqualene synthase from Staphylococcus aureus: 1 (BPH-651), 2 (WC-9), and 3 (SQ-109). Compound 2 binds to the S2 site with its -SCN group surrounded by four hydrogen bond donors. With 1, we report two structures: in both, the quinuclidine headgroup binds in the allylic (S1) site with the side chain in S2, but in the presence of PPi and Mg(2+), the quinuclidine's cationic center interacts with PPi and three Mg(2+), mimicking a transition state involved in diphosphate ionization. With 3, there are again two structures. In one, the geranyl side chain binds to either S1 or S2 and the adamantane headgroup binds to S1. In the second, the side chain binds to S2 while the headgroup binds to S1. These results provide structural clues for the mechanism and inhibition of the head-to-head prenyl transferases and should aid future drug design.
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Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets.,Lin FY, Liu YL, Li K, Cao R, Zhu W, Axelson J, Pang R, Oldfield E J Med Chem. 2012 May 10;55(9):4367-72. Epub 2012 May 1. PMID:22486710<ref>PMID:22486710</ref>
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The line below this paragraph, containing "STRUCTURE_4ea0", creates the "Structure Box" on the page.
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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_4ea0| PDB=4ea0 | SCENE= }}
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===Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651===
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From MEDLINE&reg;/PubMed&reg;, 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_22486710}}, 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 22486710 is the PubMed ID number.
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</StructureSection>
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{{ABSTRACT_PUBMED_22486710}}
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==About this Structure==
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[[4ea0]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EA0 OCA].
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==Reference==
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<ref group="xtra">PMID:022486710</ref><references group="xtra"/>
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[[Category: 4,4'-diapophytoene synthase]]
[[Category: 4,4'-diapophytoene synthase]]
[[Category: Staphylococcus aureus]]
[[Category: Staphylococcus aureus]]
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[[Category: Lin, F Y.]]
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[[Category: Lin, F Y]]
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[[Category: Liu, Y L.]]
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[[Category: Liu, Y L]]
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[[Category: Oldfield, E.]]
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[[Category: Oldfield, E]]
[[Category: Quinuclidine inhibitor]]
[[Category: Quinuclidine inhibitor]]
[[Category: Transferase-transferase inhibitor complex]]
[[Category: Transferase-transferase inhibitor complex]]

Revision as of 13:42, 24 December 2014

Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651

4ea0, resolution 2.12Å

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