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==Crystal structure of human Cathepsin-S with bound ligand==
==Crystal structure of human Cathepsin-S with bound ligand==
<StructureSection load='5qbv' size='340' side='right' caption='[[5qbv]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
<StructureSection load='5qbv' size='340' side='right'caption='[[5qbv]]' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[5qbv]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3mpf 3mpf]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5QBV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5QBV FirstGlance]. <br>
<table><tr><td colspan='2'>This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3mpf 3mpf]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5QBV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5QBV FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=N2D: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-DIHYDROPYRIDAZIN-3-YL)BENZYL]BENZAMIDE'>N2D</scene></td></tr>
</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5qbv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5qbv OCA], [https://pdbe.org/5qbv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5qbv RCSB], [https://www.ebi.ac.uk/pdbsum/5qbv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5qbv ProSAT]</span></td></tr>
<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 HUMAN])</td></tr>
<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>
<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=5qbv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5qbv OCA], [http://pdbe.org/5qbv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5qbv RCSB], [http://www.ebi.ac.uk/pdbsum/5qbv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5qbv ProSAT]</span></td></tr>
</table>
</table>
== Function ==
[[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.
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
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).


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>
==See Also==
 
*[[Cathepsin 3D structures|Cathepsin 3D structures]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5qbv" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Cathepsin S]]
[[Category: Large Structures]]
[[Category: Human]]
[[Category: Ameriks MK]]
[[Category: Ameriks, M K]]
[[Category: Bembenek SD]]
[[Category: Bembenek, S D]]
[[Category: Burley SK]]
[[Category: Burley, S K]]
[[Category: Mirzadegan T]]
[[Category: Mirzadegan, T]]
[[Category: Shao C]]
[[Category: Shao, C]]
[[Category: Yang H]]
[[Category: Yang, H]]
[[Category: Cathepsin s]]
[[Category: D3r]]
[[Category: Hydrolase]]
[[Category: Ligand docking]]
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