View source for 5qby


==Crystal structure of human Cathepsin-S with bound ligand==
<StructureSection load='5qby' size='340' side='right'caption='[[5qby]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5qby]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. 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 [https://proteopedia.org/fgij/fg.htm?mol=5QBY FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.25&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5qby FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5qby OCA], [https://pdbe.org/5qby PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5qby RCSB], [https://www.ebi.ac.uk/pdbsum/5qby PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5qby ProSAT]</span></td></tr>
</table>
== Function ==
[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.
<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>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5qby" style="background-color:#fffaf0;"></div>

==See Also==
*[[Cathepsin 3D structures|Cathepsin 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Ameriks MK]]
[[Category: Bembenek SD]]
[[Category: Burley SK]]
[[Category: Mirzadegan T]]
[[Category: Shao C]]
[[Category: Yang H]]