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4f6x

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==Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1112==
==Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1112==
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<StructureSection load='4f6x' size='340' side='right' caption='[[4f6x]], [[Resolution|resolution]] 1.98&Aring;' scene=''>
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<StructureSection load='4f6x' size='340' side='right'caption='[[4f6x]], [[Resolution|resolution]] 1.98&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4f6x]] is a 1 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=4F6X OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4F6X FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4f6x]] is a 1 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=4F6X OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4F6X 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=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=TAR:D(-)-TARTARIC+ACID'>TAR</scene>, <scene name='pdbligand=ZYL:1-[3-(HEXYLOXY)BENZYL]-4-HYDROXY-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXYLIC+ACID'>ZYL</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]] 1.98&#8491;</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='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=TAR:D(-)-TARTARIC+ACID'>TAR</scene>, <scene name='pdbligand=ZYL:1-[3-(HEXYLOXY)BENZYL]-4-HYDROXY-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXYLIC+ACID'>ZYL</scene></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'>[https://proteopedia.org/fgij/fg.htm?mol=4f6x FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4f6x OCA], [https://pdbe.org/4f6x PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4f6x RCSB], [https://www.ebi.ac.uk/pdbsum/4f6x PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4f6x ProSAT]</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=4f6x FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4f6x OCA], [http://pdbe.org/4f6x PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4f6x RCSB], [http://www.ebi.ac.uk/pdbsum/4f6x PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4f6x 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 the discovery of antibacterial leads, keto- and diketo-acids, targeting two prenyl transferases: undecaprenyl diphosphate synthase (UPPS) and dehydrosqualene synthase (CrtM). The leads were suggested by the observation that keto- and diketo-acids bind to the active site Mg(2+)/Asp domain in HIV-1 integrase, and similar domains are present in prenyl transferases. We report the x-ray crystallographic structures of one diketo-acid and one keto-acid bound to CrtM, which supports the Mg(2+) binding hypothesis, together with the x-ray structure of one diketo-acid bound to UPPS. In all cases, the inhibitors bind to a farnesyl diphosphate substrate-binding site. Compound 45 had cell growth inhibition MIC(90) values of ~250-500 ng/mL against S. aureus, 500 ng/mL against Bacillus anthracis, 4 mug/mL against Listeria monocytogenes and Enterococcus faecium, and 1 mug/mL against Streptococcus pyogenes M1, but very little activity against E. coli (DH5alpha, K12) or human cell lines.
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HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.,Zhang Y, Fu-Yang Lin, Li K, Zhu W, Liu YL, Cao R, Pang R, Lee E, Axelson J, Hensler M, Wang K, Molohon KJ, Wang Y, Mitchell DA, Nizet V, Oldfield E ACS Med Chem Lett. 2012 Apr 3;3(5):402-406. PMID:22662288<ref>PMID:22662288</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 4f6x" 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: Zhang, Y]]
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[[Category: Oldfield E]]
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[[Category: Bph-1112]]
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[[Category: Zhang Y]]
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[[Category: Dehydrosqualene synthase]]
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[[Category: Transferase-transferase inhibitor complex]]
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[[Category: Virulence factor]]
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Current revision

Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1112

PDB ID 4f6x

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