3n3g

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[[Image:3n3g.png|left|200px]]
 
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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==
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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 [https://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 [https://proteopedia.org/fgij/fg.htm?mol=3N3G 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]] 1.6&#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=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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3n3g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3n3g OCA], [https://pdbe.org/3n3g PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3n3g RCSB], [https://www.ebi.ac.uk/pdbsum/3n3g PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3n3g ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/CATS_HUMAN CATS_HUMAN] Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N.
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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/initialview03.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=3n3g 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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===4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important===
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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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{{ABSTRACT_PUBMED_20580231}}
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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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==About this Structure==
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<div class="pdbe-citations 3n3g" style="background-color:#fffaf0;"></div>
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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==
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*[[Cathepsin|Cathepsin]]
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*[[Cathepsin 3D structures|Cathepsin 3D structures]]
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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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[[Category: Cathepsin S]]
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Fradera, X.]]
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[[Category: Large Structures]]
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[[Category: Uitdehaag, J C.M.]]
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[[Category: Fradera X]]
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[[Category: Zeeland, M van.]]
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[[Category: Uitdehaag JCM]]
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[[Category: Cathepsin s]]
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[[Category: Van Zeeland M]]
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[[Category: Covalent inhibitor]]
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[[Category: Hydrolase]]
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Current revision

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

PDB ID 3n3g

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