3n3g

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[[Image:3n3g.png|left|200px]]
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==4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important==
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<StructureSection load='3n3g' size='340' side='right' caption='[[3n3g]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3n3g]] 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=3N3G OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3N3G 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=935:(E)-1-(6-{4-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]-3-(TRIFLUOROMETHYL)PHENYL}PYRIDIN-2-YL)METHANIMINE'>935</scene>, <scene name='pdbligand=93N:6-{4-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]-3-(TRIFLUOROMETHYL)PHENYL}PYRIDINE-2-CARBONITRILE'>93N</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='gene'><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 id='activity'><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 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=3n3g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3n3g OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3n3g RCSB], [http://www.ebi.ac.uk/pdbsum/3n3g 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/n3/3n3g_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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Using computer aided modelling studies, a new extended P2/S2 interaction was identified. This extended region can accommodate a variety of functional groups, such as aryls and basic amines. It was discovered that the N3 nitrogen of the pyrimidine-2-carbonitrile is critical for its cathepsin cysteine protease inhibition. N1 nitrogen also contributes to the inhibitory activity, but to a very limited degree. An 'in situ double activation' mechanism was proposed to explain these results.
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{{STRUCTURE_3n3g| PDB=3n3g | SCENE= }}
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4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.,Cai J, Fradera X, van Zeeland M, Dempster M, Cameron KS, Bennett DJ, Robinson J, Popplestone L, Baugh M, Westwood P, Bruin J, Hamilton W, Kinghorn E, Long C, Uitdehaag JC Bioorg Med Chem Lett. 2010 Aug 1;20(15):4507-10. Epub 2010 Jun 10. PMID:20580231<ref>PMID:20580231</ref>
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===4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important===
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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_20580231}}
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==About this Structure==
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[[3n3g]] 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=3N3G 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:020580231</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]]
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[[Category: Fradera, X.]]
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[[Category: Fradera, X]]
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[[Category: Uitdehaag, J C.M.]]
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[[Category: Uitdehaag, J C.M]]
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[[Category: Zeeland, M van.]]
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[[Category: Zeeland, M van]]
[[Category: Cathepsin s]]
[[Category: Cathepsin s]]
[[Category: Covalent inhibitor]]
[[Category: Covalent inhibitor]]
[[Category: Hydrolase]]
[[Category: Hydrolase]]

Revision as of 09:09, 9 December 2014

4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important

3n3g, resolution 1.60Å

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