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4kql

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==Hin GlmU bound to WG578==
==Hin GlmU bound to WG578==
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<StructureSection load='4kql' size='340' side='right' caption='[[4kql]], [[Resolution|resolution]] 2.31&Aring;' scene=''>
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<StructureSection load='4kql' size='340' side='right'caption='[[4kql]], [[Resolution|resolution]] 2.31&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4kql]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KQL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KQL FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4kql]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Haemophilus_influenzae Haemophilus influenzae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KQL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KQL 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=1SG:N-(4-{[3-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-5-METHOXYBENZOYL]AMINO}PHENYL)PYRIDINE-2-CARBOXAMIDE'>1SG</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.31&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4knr|4knr]], [[4knx|4knx]], [[4kpx|4kpx]], [[4kpz|4kpz]]</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=1SG:N-(4-{[3-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-5-METHOXYBENZOYL]AMINO}PHENYL)PYRIDINE-2-CARBOXAMIDE'>1SG</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></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=4kql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kql OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4kql RCSB], [http://www.ebi.ac.uk/pdbsum/4kql PDBsum]</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=4kql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kql OCA], [https://pdbe.org/4kql PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4kql RCSB], [https://www.ebi.ac.uk/pdbsum/4kql PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4kql ProSAT]</span></td></tr>
</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/GLMU_HAEIN GLMU_HAEIN] Catalyzes the last two sequential reactions in the de novo biosynthetic pathway for UDP-N-acetylglucosamine (UDP-GlcNAc). The C-terminal domain catalyzes the transfer of acetyl group from acetyl coenzyme A to glucosamine-1-phosphate (GlcN-1-P) to produce N-acetylglucosamine-1-phosphate (GlcNAc-1-P), which is converted into UDP-GlcNAc by the transfer of uridine 5-monophosphate (from uridine 5-triphosphate), a reaction catalyzed by the N-terminal domain.<ref>PMID:18029420</ref>
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An aminoquinazoline series targeting the essential bacterial enzyme GlmU (uridyltransferase) were previously reported (Biochem. J.2012, 446, 405). In this study, we further explored SAR through a combination of traditional medicinal chemistry and structure-based drug design, resulting in a novel scaffold (benzamide) with selectivity against protein kinases. Virtual screening identified fragments that could be fused into the core scaffold, exploiting additional binding interactions and thus improving potency. These efforts resulted in a hybrid compound with target potency increased by a 1000-fold, while maintaining selectivity against selected protein kinases and an improved level of solubility and protein binding. Despite these significant improvements no significant antibacterial activity was yet observed within this class.
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Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.,Doig P, Boriack-Sjodin PA, Dumas J, Hu J, Itoh K, Johnson K, Kazmirski S, Kinoshita T, Kuroda S, Sato TO, Sugimoto K, Tohyama K, Aoi H, Wakamatsu K, Wang H Bioorg Med Chem. 2014 Sep 16. pii: S0968-0896(14)00604-X. doi:, 10.1016/j.bmc.2014.08.017. PMID:25262942<ref>PMID:25262942</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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==See Also==
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</div>
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*[[N-acetylglucosamine-1-phosphate uridyltransferase|N-acetylglucosamine-1-phosphate uridyltransferase]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Boriack-Sjodin, P A]]
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[[Category: Haemophilus influenzae]]
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[[Category: Doig, P]]
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[[Category: Large Structures]]
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[[Category: Kazmirski, S L]]
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[[Category: Boriack-Sjodin PA]]
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[[Category: Beta helix]]
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[[Category: Doig P]]
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[[Category: Cell wall biosynthesis]]
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[[Category: Kazmirski SL]]
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[[Category: Small molecule fragment]]
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[[Category: Transferase]]
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Current revision

Hin GlmU bound to WG578

PDB ID 4kql

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