4ea0

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==Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651==
==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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<StructureSection load='4ea0' size='340' side='right'caption='[[4ea0]], [[Resolution|resolution]] 2.12&Aring;' scene=''>
== Structural highlights ==
== 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/"micrococcus_aureus"_(rosenbach_1884)_zopf_1885 "micrococcus aureus" (rosenbach 1884) zopf 1885]. 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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<table><tr><td colspan='2'>[[4ea0]] is a 2 chain structure with sequence from [https://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 [https://proteopedia.org/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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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.12&#8491;</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='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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='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 "Micrococcus aureus" (Rosenbach 1884) Zopf 1885])</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4ea0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ea0 OCA], [https://pdbe.org/4ea0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ea0 RCSB], [https://www.ebi.ac.uk/pdbsum/4ea0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ea0 ProSAT]</span></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://pdbe.org/4ea0 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ea0 RCSB], [http://www.ebi.ac.uk/pdbsum/4ea0 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ea0 ProSAT]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/CRTM_STAAU CRTM_STAAU]
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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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==See Also==
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*[[Squalene synthase|Squalene synthase]]
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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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<div class="pdbe-citations 4ea0" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 4,4'-diapophytoene synthase]]
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[[Category: Large Structures]]
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[[Category: Lin, F Y]]
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[[Category: Staphylococcus aureus]]
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[[Category: Liu, Y L]]
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[[Category: Lin F-Y]]
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[[Category: Oldfield, E]]
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[[Category: Liu Y-L]]
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[[Category: Quinuclidine inhibitor]]
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[[Category: Oldfield E]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

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

PDB ID 4ea0

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