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==Crystal Structure of C. jejuni PglD in complex with 5-methyl-4-(methylamino)-2-phenethylthieno[2,3-d]pyrimidine-6-carboxylic acid==
==Crystal Structure of C. jejuni PglD in complex with 5-methyl-4-(methylamino)-2-phenethylthieno[2,3-d]pyrimidine-6-carboxylic acid==
<StructureSection load='5t2y' size='340' side='right' caption='[[5t2y]], [[Resolution|resolution]] 1.94&Aring;' scene=''>
<StructureSection load='5t2y' size='340' side='right'caption='[[5t2y]], [[Resolution|resolution]] 1.94&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[5t2y]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Camje Camje]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5T2Y OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5T2Y FirstGlance]. <br>
<table><tr><td colspan='2'>[[5t2y]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Campylobacter_jejuni_subsp._jejuni_NCTC_11168_=_ATCC_700819 Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5T2Y OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5T2Y FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=753:5-METHYL-4-(METHYLAMINO)-2-(2-PHENYLETHYL)THIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC+ACID'>753</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.94&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3bsy|3bsy]], [[3bss|3bss]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=753:5-METHYL-4-(METHYLAMINO)-2-(2-PHENYLETHYL)THIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC+ACID'>753</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pglD, Cj1123c ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=192222 CAMJE])</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=5t2y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5t2y OCA], [https://pdbe.org/5t2y PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5t2y RCSB], [https://www.ebi.ac.uk/pdbsum/5t2y PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5t2y ProSAT]</span></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/UDP-N-acetylbacillosamine_N-acetyltransferase UDP-N-acetylbacillosamine N-acetyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.3.1.203 2.3.1.203] </span></td></tr>
<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=5t2y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5t2y OCA], [http://pdbe.org/5t2y PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5t2y RCSB], [http://www.ebi.ac.uk/pdbsum/5t2y PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5t2y ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/PGLD_CAMJE PGLD_CAMJE]] Acetyltransferase that modifies the UDP-4-amino-sugar to form UDP-N,N'-diacetylbacillosamine in the N-linked protein glycosylation pathway.<ref>PMID:17087520</ref> <ref>PMID:19448740</ref> 
[https://www.uniprot.org/uniprot/PGLD_CAMJE PGLD_CAMJE] Acetyltransferase that modifies the UDP-4-amino-sugar to form UDP-N,N'-diacetylbacillosamine in the N-linked protein glycosylation pathway.<ref>PMID:17087520</ref> <ref>PMID:19448740</ref>  
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The glycoproteins of selected microbial pathogens often include highly modified carbohydrates such as 2,4-diacetamidobacillosamine (diNAcBac). These glycoconjugates are involved in host-cell interactions and may be associated with the virulence of medically significant Gram-negative bacteria. In light of genetic studies demonstrating the attenuated virulence of bacterial strains in which modified carbohydrate biosynthesis enzymes have been knocked out, we are developing small molecule inhibitors of selected enzymes as tools to evaluate whether such compounds modulate virulence. We performed fragment-based and high-throughput screens against an amino-sugar acetyltransferase enzyme, PglD, involved in biosynthesis of UDP-diNAcBac in Campylobacter jejuni. Herein we report optimization of the hits into potent small molecule inhibitors (IC50 &lt; 300 nM). Biophysical characterization shows that the best inhibitors are competitive with acetyl coenzyme A and an X-ray cocrystal structure reveals that binding is biased toward occupation of the adenine subpocket of the AcCoA binding site by an aromatic ring.
 
Targeting Bacillosamine Biosynthesis in Bacterial Pathogens: Development of Inhibitors to a Bacterial Amino-Sugar Acetyltransferase from Campylobacter jejuni.,De Schutter JW, Morrison JP, Morrison MJ, Ciulli A, Imperiali B J Med Chem. 2017 Feb 22. doi: 10.1021/acs.jmedchem.6b01869. PMID:28182413<ref>PMID:28182413</ref>
 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5t2y" style="background-color:#fffaf0;"></div>
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Camje]]
[[Category: Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819]]
[[Category: UDP-N-acetylbacillosamine N-acetyltransferase]]
[[Category: Large Structures]]
[[Category: Imperiali, B]]
[[Category: De Schutter JW]]
[[Category: Schutter, J W.De]]
[[Category: Imperiali B]]
[[Category: Campylobacter jejuni bacterial acetyltransferase inhibitor complex]]
[[Category: Transferase-transferase inhibitor complex]]

Latest revision as of 14:18, 6 March 2024

Crystal Structure of C. jejuni PglD in complex with 5-methyl-4-(methylamino)-2-phenethylthieno[2,3-d]pyrimidine-6-carboxylic acid

5t2y, resolution 1.94Å

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