5qby

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m (Protected "5qby" [edit=sysop:move=sysop])
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'''Unreleased structure'''
 
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The entry 5qby is ON HOLD
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==Crystal structure of human Cathepsin-S with bound ligand==
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<StructureSection load='5qby' size='340' side='right' caption='[[5qby]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5qby]] is a 2 chain structure. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3mpe 3mpe]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5QBY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5QBY 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=N2A:N-[2-CHLORO-5-(1-{3-[4-(6-CHLORO-3-METHYL-2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-1-YL)PIPERIDIN-1-YL]PROPYL}-6-OXO-1,6-DIHYDROPYRIMIDIN-5-YL)BENZYL]-4-FLUOROBENZAMIDE'>N2A</scene></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=5qby FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5qby OCA], [http://pdbe.org/5qby PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5qby RCSB], [http://www.ebi.ac.uk/pdbsum/5qby PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5qby ProSAT]</span></td></tr>
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</table>
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== Function ==
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[[http://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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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A pyridazin-4-one fragment 4 (hCatS IC(50)=170 microM) discovered through Tethering was modeled into cathepsin S and predicted to overlap in S2 with the tetrahydropyridinepyrazole core of a previously disclosed series of CatS inhibitors. This fragment served as a template to design pyridazin-3-one 12 (hCatS IC(50)=430 nM), which also incorporates P3 and P5 binding elements. A crystal structure of 12 bound to Cys25Ser CatS led to the synthesis of the potent diazinone isomers 22 (hCatS IC(50)=60 nM) and 27 (hCatS IC(50)=40 nM).
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Authors: Yang, H., Shao, C., Burley, S.
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Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors.,Ameriks MK, Bembenek SD, Burdett MT, Choong IC, Edwards JP, Gebauer D, Gu Y, Karlsson L, Purkey HE, Staker BL, Sun S, Thurmond RL, Zhu J Bioorg Med Chem Lett. 2010 Jul 15;20(14):4060-4. Epub 2010 May 25. PMID:20541404<ref>PMID:20541404</ref>
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Description: Ligand binding to Cathepsin S
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Burley, S]]
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<div class="pdbe-citations 5qby" style="background-color:#fffaf0;"></div>
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[[Category: Yang, H]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Cathepsin S]]
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[[Category: Ameriks, M K]]
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[[Category: Bembenek, S D]]
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[[Category: Burley, S K]]
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[[Category: Mirzadegan, T]]
[[Category: Shao, C]]
[[Category: Shao, C]]
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[[Category: Yang, H]]
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[[Category: Cathepsin s]]
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[[Category: D3r]]
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[[Category: Hydrolase]]
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[[Category: Ligand docking]]

Revision as of 06:01, 20 December 2017

Crystal structure of human Cathepsin-S with bound ligand

5qby, resolution 2.25Å

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