3jyj

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{{STRUCTURE_3jyj| PDB=3jyj | SCENE= }}
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==Structure-Based Design of Novel PIN1 Inhibitors (II)==
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===Structure-Based Design of Novel PIN1 Inhibitors (II)===
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<StructureSection load='3jyj' size='340' side='right' caption='[[3jyj]], [[Resolution|resolution]] 1.87&Aring;' scene=''>
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{{ABSTRACT_PUBMED_20207139}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3jyj]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JYJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3JYJ 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=JZI:(2R,4E)-2-[(NAPHTHALEN-2-YLCARBONYL)AMINO]-5-PHENYLPENT-4-ENOIC+ACID'>JZI</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3ik8|3ik8]], [[3ikd|3ikd]], [[3ikg|3ikg]], [[3i6c|3i6c]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PIN1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Peptidylprolyl_isomerase Peptidylprolyl isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.2.1.8 5.2.1.8] </span></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=3jyj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3jyj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3jyj RCSB], [http://www.ebi.ac.uk/pdbsum/3jyj PDBsum]</span></td></tr>
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</table>
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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/jy/3jyj_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/chain_selection.php?pdb_ID=2ata 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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Following the discovery of a novel series of phosphate-containing small molecular Pin1 inhibitors, the drug design strategy shifted to replacement of the phosphate group with an isostere with potential better pharmaceutical properties. The initial loss in potency of carboxylate analogs was likely due to weaker charge-charge interactions in the putative phosphate binding pocket and was subsequently recovered by structure-based optimization of ligand-protein interactions in the proline binding site, leading to the discovery of a sub-micromolar non-phosphate small molecular Pin1 inhibitor.
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==Function==
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Structure-based design of novel human Pin1 inhibitors (II).,Dong L, Marakovits J, Hou X, Guo C, Greasley S, Dagostino E, Ferre R, Johnson MC, Kraynov E, Thomson J, Pathak V, Murray BW Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4. Epub 2010 Feb 14. PMID:20207139<ref>PMID:20207139</ref>
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[[http://www.uniprot.org/uniprot/PIN1_HUMAN PIN1_HUMAN]] Essential PPIase that regulates mitosis presumably by interacting with NIMA and attenuating its mitosis-promoting activity. Displays a preference for an acidic residue N-terminal to the isomerized proline bond. Catalyzes pSer/Thr-Pro cis/trans isomerizations. Down-regulates kinase activity of BTK. Can transactivate multiple oncogenes and induce centrosome amplification, chromosome instability and cell transformation. Required for the efficient dephosphorylation and recycling of RAF1 after mitogen activation.<ref>PMID:15664191</ref><ref>PMID:16644721</ref><ref>PMID:21497122</ref>
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[3jyj]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JYJ OCA].
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</div>
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020207139</ref><references group="xtra"/><references/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Peptidylprolyl isomerase]]
[[Category: Peptidylprolyl isomerase]]
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[[Category: Ferre, R A.]]
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[[Category: Ferre, R A]]
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[[Category: Greasley, S E.]]
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[[Category: Greasley, S E]]
[[Category: Cell cycle]]
[[Category: Cell cycle]]
[[Category: Isomerase]]
[[Category: Isomerase]]

Revision as of 17:55, 18 December 2014

Structure-Based Design of Novel PIN1 Inhibitors (II)

3jyj, resolution 1.87Å

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