2f1g

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[[Image:2f1g.gif|left|200px]]
 
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{{Structure
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==Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide==
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|PDB= 2f1g |SIZE=350|CAPTION= <scene name='initialview01'>2f1g</scene>, resolution 1.90&Aring;
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<StructureSection load='2f1g' size='340' side='right'caption='[[2f1g]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=GNF:N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE'>GNF</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>
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<table><tr><td colspan='2'>[[2f1g]] 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=2F1G OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2F1G FirstGlance]. <br>
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|ACTIVITY= <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>
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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]] 1.9&#8491;</td></tr>
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|GENE= CTSS ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GNF:N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE'>GNF</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
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|DOMAIN=
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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=2f1g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2f1g OCA], [https://pdbe.org/2f1g PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2f1g RCSB], [https://www.ebi.ac.uk/pdbsum/2f1g PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2f1g ProSAT]</span></td></tr>
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|RELATEDENTRY=
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</table>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2f1g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2f1g OCA], [http://www.ebi.ac.uk/pdbsum/2f1g PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2f1g RCSB]</span>
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== Function ==
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}}
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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/f1/2f1g_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=2f1g 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 series of N(alpha)-2-benzoxazolyl-alpha-amino acid-(arylaminoethyl)amides were identified as potent, selective, and noncovalent inhibitors of cathepsin S. Structure-activity relationships including strategies for modulating the selectivities among cathepsins S, K, and L, and in vivo pharmacokinetics are discussed. A X-ray structure of compound 3 bound to the active site of cathepsin S is also reported.
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'''Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide'''
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Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: heterocyclic P3.,Tully DC, Liu H, Alper PB, Chatterjee AK, Epple R, Roberts MJ, Williams JA, Nguyen KT, Woodmansee DH, Tumanut C, Li J, Spraggon G, Chang J, Tuntland T, Harris JL, Karanewsky DS Bioorg Med Chem Lett. 2006 Apr 1;16(7):1975-80. Epub 2006 Jan 30. PMID:16446091<ref>PMID:16446091</ref>
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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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<div class="pdbe-citations 2f1g" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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A series of N(alpha)-2-benzoxazolyl-alpha-amino acid-(arylaminoethyl)amides were identified as potent, selective, and noncovalent inhibitors of cathepsin S. Structure-activity relationships including strategies for modulating the selectivities among cathepsins S, K, and L, and in vivo pharmacokinetics are discussed. A X-ray structure of compound 3 bound to the active site of cathepsin S is also reported.
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*[[Cathepsin 3D structures|Cathepsin 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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2F1G is a [[Single protein]] structure of 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=2F1G OCA].
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__TOC__
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</StructureSection>
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==Reference==
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Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: heterocyclic P3., Tully DC, Liu H, Alper PB, Chatterjee AK, Epple R, Roberts MJ, Williams JA, Nguyen KT, Woodmansee DH, Tumanut C, Li J, Spraggon G, Chang J, Tuntland T, Harris JL, Karanewsky DS, Bioorg Med Chem Lett. 2006 Apr 1;16(7):1975-80. Epub 2006 Jan 30. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16446091 16446091]
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[[Category: Cathepsin S]]
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Clark, K.]]
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[[Category: Clark K]]
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[[Category: Harris, J L.]]
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[[Category: Harris JL]]
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[[Category: Hornsby, M.]]
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[[Category: Hornsby M]]
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[[Category: Karenewsky, D S.]]
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[[Category: Karenewsky DS]]
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[[Category: Kulathila, R.]]
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[[Category: Kulathila R]]
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[[Category: Lesley, S A.]]
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[[Category: Lesley SA]]
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[[Category: Spraggon, G.]]
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[[Category: Spraggon G]]
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[[Category: Tully, D C.]]
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[[Category: Tully DC]]
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[[Category: 2-(benzooxazol-2-ylamino) acetamide]]
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[[Category: cathepsin s]]
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[[Category: inhibition]]
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[[Category: noncovalent]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 02:56:36 2008''
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Current revision

Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide

PDB ID 2f1g

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