5qby

<StructureSection load='5qby' size='340' side='right' caption='[[5qby]], [[Resolution|resolution]] 2.25&Aring;' scene=''>

<table><tr><td colspan='2'>[[5qby]] 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=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>

</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>

<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>

== 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.

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== 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).

 

== References ==

[[Category: Cathepsin S]]

[[Category: Human]]

[[Category: Ameriks, M K]]

[[Category: Bembenek, S D]]

[[Category: Burley, S K]]

[[Category: Mirzadegan, T]]

[[Category: Shao, C]]

[[Category: Yang, H]]

[[Category: Ligand docking]]