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2y2f

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[[Image:2y2f.png|left|200px]]
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==CRYSTAL STRUCTURE OF YERSINIA PESTIS YOPH IN COMPLEX WITH AN AMINOOXY-CONTAINING PLATFORM COMPOUND FOR INHIBITOR DESIGN==
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<StructureSection load='2y2f' size='340' side='right' caption='[[2y2f]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2y2f]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Yersinia_pestis Yersinia pestis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Y2F OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2Y2F 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=YI1:[4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM'>YI1</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1qz0|1qz0]]</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=2y2f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2y2f OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2y2f RCSB], [http://www.ebi.ac.uk/pdbsum/2y2f PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Our current study reports the first K(M) optimization of a library of nitrophenylphosphate-containing substrates for generating an inhibitor lead against the Yersinia pestis outer protein phosphatase (YopH). A high activity substrate identified by this method (K(M) = 80 muM) was converted from a substrate into an inhibitor by replacement of its phosphate group with difluoromethylphosphonic acid and by attachment of an aminooxy handle for further structural optimization by oxime ligation. A cocrystal structure of this aminooxy-containing platform in complex with YopH allowed the identification of a conserved water molecule proximal to the aminooxy group that was subsequently employed for the design of furanyl-based oxime derivatives. By this process, a potent (IC(50) = 190 nM) and nonpromiscuous inhibitor was developed with good YopH selectivity relative to a panel of phosphatases. The inhibitor showed significant inhibition of intracellular Y. pestis replication at a noncytotoxic concentration. The current work presents general approaches to PTP inhibitor development that may be useful beyond YopH.
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{{STRUCTURE_2y2f| PDB=2y2f | SCENE= }}
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Utilization of nitrophenylphosphates and oxime-based ligation for the development of nanomolar affinity inhibitors of the Yersinia pestis outer protein H (YopH) phosphatase.,Bahta M, Lountos GT, Dyas B, Kim SE, Ulrich RG, Waugh DS, Burke TR Jr J Med Chem. 2011 Apr 28;54(8):2933-43. Epub 2011 Mar 28. PMID:21443195<ref>PMID:21443195</ref>
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===CRYSTAL STRUCTURE OF YERSINIA PESTIS YOPH IN COMPLEX WITH AN AMINOOXY-CONTAINING PLATFORM COMPOUND FOR INHIBITOR DESIGN===
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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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{{ABSTRACT_PUBMED_21443195}}
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==About this Structure==
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[[2y2f]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Yersinia_pestis Yersinia pestis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Y2F OCA].
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==See Also==
==See Also==
*[[Tyrosine phosphatase|Tyrosine phosphatase]]
*[[Tyrosine phosphatase|Tyrosine phosphatase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:021443195</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Yersinia pestis]]
[[Category: Yersinia pestis]]
[[Category: Bahta, M.]]
[[Category: Bahta, M.]]

Revision as of 12:49, 22 October 2014

CRYSTAL STRUCTURE OF YERSINIA PESTIS YOPH IN COMPLEX WITH AN AMINOOXY-CONTAINING PLATFORM COMPOUND FOR INHIBITOR DESIGN

2y2f, resolution 1.78Å

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