3iej

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[[Image:3iej.png|left|200px]]
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==Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements==
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<StructureSection load='3iej' size='340' side='right' caption='[[3iej]], [[Resolution|resolution]] 2.18&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3iej]] 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=3IEJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3IEJ FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=599:2-[3-{4-CHLORO-3-[(4-CHLOROPHENYL)ETHYNYL]PHENYL}-1-(3-MORPHOLIN-4-YLPROPYL)-1,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDIN-5-YL]-2-OXOETHANOL'>599</scene><br>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CTSS ([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><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cathepsin_S Cathepsin S], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.27 3.4.22.27] </span></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3iej FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3iej OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3iej RCSB], [http://www.ebi.ac.uk/pdbsum/3iej 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/ie/3iej_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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A crystal structure of 1 bound to a Cys25Ser mutant of cathepsin S helped to elucidate the binding mode of a previously disclosed series of pyrazole-based CatS inhibitors and facilitated the design of a new class of arylalkyne analogs. Optimization of the alkyne and tetrahydropyridine portions of the pharmacophore provided potent CatS inhibitors (IC50=40-300 nM), and an X-ray structure of 32 revealed that the arylalkyne moiety binds in the S1 pocket of the enzyme.
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{{STRUCTURE_3iej| PDB=3iej | SCENE= }}
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Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.,Ameriks MK, Axe FU, Bembenek SD, Edwards JP, Gu Y, Karlsson L, Randal M, Sun S, Thurmond RL, Zhu J Bioorg Med Chem Lett. 2009 Nov 1;19(21):6131-4. Epub 2009 Sep 10. PMID:19773165<ref>PMID:19773165</ref>
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===Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements===
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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_19773165}}
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==About this Structure==
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[[3iej]] 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=3IEJ OCA].
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==See Also==
==See Also==
*[[Cathepsin|Cathepsin]]
*[[Cathepsin|Cathepsin]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:019773165</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Cathepsin S]]
[[Category: Cathepsin S]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]

Revision as of 13:13, 29 September 2014

Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

3iej, resolution 2.18Å

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