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5qbv
From Proteopedia
(Difference between revisions)
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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]]' scene=''> | + | <StructureSection load='5qbv' size='340' side='right'caption='[[5qbv]], [[Resolution|resolution]] 1.80Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <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> | + | <table><tr><td colspan='2'>[[5qbv]] 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=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='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> | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.796Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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> | ||
| + | <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> | ||
</table> | </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®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 5qbv" style="background-color:#fffaf0;"></div> | ||
==See Also== | ==See Also== | ||
*[[Cathepsin 3D structures|Cathepsin 3D structures]] | *[[Cathepsin 3D structures|Cathepsin 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Homo sapiens]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Ameriks MK]] | [[Category: Ameriks MK]] | ||
Current revision
Crystal structure of human Cathepsin-S with bound ligand
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Categories: Homo sapiens | Large Structures | Ameriks MK | Bembenek SD | Burley SK | Mirzadegan T | Shao C | Yang H
