2x5o

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[[Image:2x5o.png|left|200px]]
 
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==Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase==
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The line below this paragraph, containing "STRUCTURE_2x5o", creates the "Structure Box" on the page.
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<StructureSection load='2x5o' size='340' side='right'caption='[[2x5o]], [[Resolution|resolution]] 1.46&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[2x5o]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_DH5alpha Escherichia coli DH5alpha]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2X5O OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2X5O FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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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]] 1.46&#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=AZI:AZIDE+ION'>AZI</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=KCX:LYSINE+NZ-CARBOXYLIC+ACID'>KCX</scene>, <scene name='pdbligand=SO3:SULFITE+ION'>SO3</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VSV:N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC+ACID'>VSV</scene></td></tr>
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{{STRUCTURE_2x5o| PDB=2x5o | SCENE= }}
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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=2x5o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2x5o OCA], [https://pdbe.org/2x5o PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2x5o RCSB], [https://www.ebi.ac.uk/pdbsum/2x5o PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2x5o ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/MURD_ECOLI MURD_ECOLI] Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA).[HAMAP-Rule:MF_00639]
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/x5/2x5o_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2x5o ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We have designed, synthesized, and evaluated 5-benzylidenerhodanine- and 5-benzylidenethiazolidine-2,4-dione-based compounds as inhibitors of bacterial enzyme MurD with E. coli IC(50) in the range 45-206 muM. The high-resolution crystal structure of MurD in complex with (R,Z)-2-(3-[{4-([2,4-dioxothiazolidin-5-ylidene]methyl)phenylamino}methyl) benzamido)pentanedioic acid [(R)-32] revealed details of the binding mode of the inhibitor within the active site and provides a good foundation for structure-based design of a novel generation of MurD inhibitors.
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===DISCOVERY OF NOVEL 5-BENZYLIDENERHODANINE- AND 5-BENZYLIDENE-THIAZOLIDINE-2,4-DIONE INHIBITORS OF MURD LIGASE===
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Discovery of Novel 5-Benzylidenerhodanine and 5-Benzylidenethiazolidine-2,4-dione Inhibitors of MurD Ligase.,Zidar N, Tomasic T, Sink R, Rupnik V, Kovac A, Turk S, Patin D, Blanot D, Contreras Martel C, Dessen A, Muller Premru M, Zega A, Gobec S, Peterlin Masic L, Kikelj D J Med Chem. 2010 Aug 30. PMID:20804196<ref>PMID:20804196</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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</div>
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<div class="pdbe-citations 2x5o" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_20804196}}, adds the Publication Abstract to the page
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*[[Mur ligase|Mur ligase]]
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(as it appears on PubMed at http://www.pubmed.gov), where 20804196 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_20804196}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[Category: Large Structures]]
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[[2x5o]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2X5O OCA].
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[[Category: Blanot D]]
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[[Category: Contreras-Martel C]]
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==Reference==
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[[Category: Dessen A]]
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<ref group="xtra">PMID:020804196</ref><references group="xtra"/>
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[[Category: Gobec S]]
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[[Category: Escherichia coli]]
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[[Category: Kikelja D]]
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[[Category: UDP-N-acetylmuramoyl-L-alanine--D-glutamate ligase]]
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[[Category: Kovac A]]
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[[Category: Blanot, D.]]
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[[Category: Peterlin-Masic L]]
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[[Category: Contreras-Martel, C.]]
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[[Category: Rupnik V]]
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[[Category: Dessen, A.]]
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[[Category: Sink R]]
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[[Category: Gobec, S.]]
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[[Category: Tomasic T]]
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[[Category: Kikelja, D.]]
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[[Category: Turk S]]
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[[Category: Kovac, A.]]
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[[Category: Zega A]]
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[[Category: Peterlin-Masic, L.]]
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[[Category: Zidar N]]
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[[Category: Rupnik, V.]]
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[[Category: Sink, R.]]
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[[Category: Tomasic, T.]]
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[[Category: Turk, S.]]
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[[Category: Zega, A.]]
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[[Category: Zidar, N.]]
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[[Category: Atp-binding]]
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[[Category: Cell cycle]]
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[[Category: Cell division]]
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[[Category: Cell shape]]
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[[Category: Cell wall biogenesis/degradation]]
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[[Category: Ligase]]
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[[Category: Peptidoglycan synthesis]]
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Current revision

Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase

PDB ID 2x5o

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