1s17

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(New page: 200px<br /><applet load="1s17" size="450" color="white" frame="true" align="right" spinBox="true" caption="1s17, resolution 1.95&Aring;" /> '''Identification of No...)
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[[Image:1s17.gif|left|200px]]<br /><applet load="1s17" size="450" color="white" frame="true" align="right" spinBox="true"
 
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caption="1s17, resolution 1.95&Aring;" />
 
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'''Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors'''<br />
 
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==Overview==
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==Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors==
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Screening of our compound collection using Staphylococcus aureus, Ni-Peptide deformylase (PDF) afforded a very potent PDF inhibitor with an, IC(50) in the low nanomolar range but with poor antibacterial activity, (MIC). Three-dimensional structural information obtained from Pseudomonas, aeruginosa Ni-PDF complexed with the inhibitor suggested the synthesis of, a variety of analogues that would maintain high binding affinity while, attempting to improve antibacterial activity. Many of the compounds, synthesized proved to be excellent PDF-Ni inhibitors and some showed, increased antibacterial activity in selected strains.
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<StructureSection load='1s17' size='340' side='right'caption='[[1s17]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1s17]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1S17 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1S17 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]] 1.95&#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=GNR:2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE'>GNR</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</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=1s17 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1s17 OCA], [https://pdbe.org/1s17 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1s17 RCSB], [https://www.ebi.ac.uk/pdbsum/1s17 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1s17 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/DEF_PSEAE DEF_PSEAE] Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity).
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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/s1/1s17_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=1s17 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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Screening of our compound collection using Staphylococcus aureus Ni-Peptide deformylase (PDF) afforded a very potent PDF inhibitor with an IC(50) in the low nanomolar range but with poor antibacterial activity (MIC). Three-dimensional structural information obtained from Pseudomonas aeruginosa Ni-PDF complexed with the inhibitor suggested the synthesis of a variety of analogues that would maintain high binding affinity while attempting to improve antibacterial activity. Many of the compounds synthesized proved to be excellent PDF-Ni inhibitors and some showed increased antibacterial activity in selected strains.
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==About this Structure==
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Identification of novel potent bicyclic peptide deformylase inhibitors.,Molteni V, He X, Nabakka J, Yang K, Kreusch A, Gordon P, Bursulaya B, Warner I, Shin T, Biorac T, Ryder NS, Goldberg R, Doughty J, He Y Bioorg Med Chem Lett. 2004 Mar 22;14(6):1477-81. PMID:15006385<ref>PMID:15006385</ref>
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1S17 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa] with NI, GNR and GOL as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Peptide_deformylase Peptide deformylase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.1.88 3.5.1.88] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1S17 OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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Identification of novel potent bicyclic peptide deformylase inhibitors., Molteni V, He X, Nabakka J, Yang K, Kreusch A, Gordon P, Bursulaya B, Warner I, Shin T, Biorac T, Ryder NS, Goldberg R, Doughty J, He Y, Bioorg Med Chem Lett. 2004 Mar 22;14(6):1477-81. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15006385 15006385]
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</div>
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[[Category: Peptide deformylase]]
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<div class="pdbe-citations 1s17" style="background-color:#fffaf0;"></div>
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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: Large Structures]]
[[Category: Pseudomonas aeruginosa]]
[[Category: Pseudomonas aeruginosa]]
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[[Category: Single protein]]
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[[Category: Bursulaya B]]
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[[Category: Bursulaya, B.]]
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[[Category: Goldberg R]]
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[[Category: Goldberg, R.]]
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[[Category: Gordon P]]
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[[Category: Gordon, P.]]
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[[Category: He X]]
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[[Category: He, X.]]
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[[Category: He Y]]
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[[Category: He, Y.]]
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[[Category: Kreusch A]]
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[[Category: Kreusch, A.]]
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[[Category: Molteni V]]
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[[Category: Molteni, V.]]
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[[Category: Nabakka J]]
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[[Category: Nabakka, J.]]
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[[Category: Ryder NS]]
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[[Category: Ryder, N.S.]]
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[[Category: Yang K]]
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[[Category: Yang, K.]]
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[[Category: GNR]]
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[[Category: GOL]]
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[[Category: NI]]
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[[Category: antibiotic]]
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[[Category: peptide deformylase inhibitor]]
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[[Category: protein-ligand complex]]
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[[Category: rational drug design]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Wed Nov 21 02:01:41 2007''
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Current revision

Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors

PDB ID 1s17

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