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==Crystal structure of dehydrosqualene synthase (Crtm) aureus complexed with SQ-109== | ==Crystal structure of dehydrosqualene synthase (Crtm) aureus complexed with SQ-109== | ||
<StructureSection load='4ea2' size='340' side='right' caption='[[4ea2]], [[Resolution|resolution]] 2.05Å' scene=''> | <StructureSection load='4ea2' size='340' side='right'caption='[[4ea2]], [[Resolution|resolution]] 2.05Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4ea2]] is a 1 chain structure with sequence from [ | <table><tr><td colspan='2'>[[4ea2]] 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=4EA2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EA2 FirstGlance]. <br> | ||
</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=RWZ:N-[(2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-N-[(1R,3S,5R,7R)-TRICYCLO[3.3.1.1~3,7~]DEC-2-YL]ETHANE-1,2-DIAMINE'>RWZ</scene>, <scene name='pdbligand=SRT:S,R+MESO-TARTARIC+ACID'>SRT</scene | </td></tr><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=RWZ:N-[(2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-N-[(1R,3S,5R,7R)-TRICYCLO[3.3.1.1~3,7~]DEC-2-YL]ETHANE-1,2-DIAMINE'>RWZ</scene>, <scene name='pdbligand=SRT:S,R+MESO-TARTARIC+ACID'>SRT</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4ea2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ea2 OCA], [https://pdbe.org/4ea2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ea2 RCSB], [https://www.ebi.ac.uk/pdbsum/4ea2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ea2 ProSAT]</span></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | |||
</table> | </table> | ||
== Function == | |||
[[https://www.uniprot.org/uniprot/CRTM_STAAU CRTM_STAAU]] | |||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
| Line 19: | Line 18: | ||
</div> | </div> | ||
<div class="pdbe-citations 4ea2" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 4ea2" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Squalene synthase|Squalene synthase]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: Li | [[Category: Staphylococcus aureus]] | ||
[[Category: Lin | [[Category: Li K]] | ||
[[Category: Liu | [[Category: Lin F-Y]] | ||
[[Category: Oldfield | [[Category: Liu Y-L]] | ||
[[Category: Oldfield E]] | |||
Revision as of 09:59, 28 September 2022
Crystal structure of dehydrosqualene synthase (Crtm) aureus complexed with SQ-109Crystal structure of dehydrosqualene synthase (Crtm) aureus complexed with SQ-109
Structural highlights
FunctionPublication Abstract from PubMedWe 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. 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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