4m5h

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'''Unreleased structure'''
 
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The entry 4m5h is ON HOLD until Paper Publication
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==The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase==
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<StructureSection load='4m5h' size='340' side='right'caption='[[4m5h]], [[Resolution|resolution]] 1.11&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4m5h]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_K-12 Escherichia coli K-12]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4M5H OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4M5H FirstGlance]. <br>
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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]] 1.11&#8491;</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=APC:DIPHOSPHOMETHYLPHOSPHONIC+ACID+ADENOSYL+ESTER'>APC</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=YH2:4-{[(2-AMINO-6-OXO-6,9-DIHYDRO-1H-PURIN-8-YL)SULFANYL]METHYL}BENZONITRILE'>YH2</scene></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=4m5h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4m5h OCA], [https://pdbe.org/4m5h PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4m5h RCSB], [https://www.ebi.ac.uk/pdbsum/4m5h PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4m5h ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/HPPK_ECOLI HPPK_ECOLI]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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6-Hydroxymethyl-7,8-dihydropterin pyrophosphokinase (HPPK) is an essential enzyme in the microbial folate biosynthetic pathway. This pathway has proven to be an excellent target for antimicrobial development, but widespread resistance to common therapeutics including the sulfa drugs has stimulated interest in HPPK as an alternative target in the pathway. A screen of a pterin-biased compound set identified several HPPK inhibitors that contain an aryl substituted 8-thioguanine scaffold, and structural analyses showed that these compounds engage the HPPK pterin-binding pocket and an induced cryptic pocket. A preliminary structure activity relationship profile was developed from biophysical and biochemical characterizations of derivative molecules. Also, a similarity search identified additional scaffolds that bind more tightly within the HPPK pterin pocket. These inhibitory scaffolds have the potential for rapid elaboration into novel lead antimicrobial agents.
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Authors: Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
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The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.,Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW Bioorg Med Chem. 2014 Apr 1;22(7):2157-65. doi: 10.1016/j.bmc.2014.02.022. Epub, 2014 Feb 25. PMID:24613625<ref>PMID:24613625</ref>
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Description: The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase
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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 4m5h" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[HPPK 3D structures|HPPK 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Escherichia coli K-12]]
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[[Category: Large Structures]]
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[[Category: Hoagland D]]
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[[Category: Kumar G]]
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[[Category: Lee RE]]
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[[Category: Rock CO]]
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[[Category: Waddell B]]
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[[Category: White SW]]
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[[Category: Yun M]]

Current revision

The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase

PDB ID 4m5h

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