5y9l
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one== | |
| + | <StructureSection load='5y9l' size='340' side='right' caption='[[5y9l]], [[Resolution|resolution]] 2.15Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5y9l]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5Y9L OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5Y9L FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8R3:3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic+acid'>8R3</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Stratum_corneum_chymotryptic_enzyme Stratum corneum chymotryptic enzyme], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.117 3.4.21.117] </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=5y9l FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5y9l OCA], [http://pdbe.org/5y9l PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5y9l RCSB], [http://www.ebi.ac.uk/pdbsum/5y9l PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5y9l ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [[http://www.uniprot.org/uniprot/KLK7_HUMAN KLK7_HUMAN]] May catalyze the degradation of intercellular cohesive structures in the cornified layer of the skin in the continuous shedding of cells from the skin surface. Specific for amino acid residues with aromatic side chains in the P1 position. SCCE cleaves insulin B chain at '6-Leu-|-Cys-7', '16-Tyr-|-Leu-17', '25-Phe-|-Tyr-26' and '26-Tyr-|-Thr-27'. Could play a role in the activation of precursors to inflammatory cytokines. | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Compound 1, composed of a 1,3,6-trisubstituted 1,4-diazepane-7-one, was discovered as a novel human kallikrein 7 (KLK7, stratum corneum chymotryptic enzyme, SCCE) inhibitor, and its derivatives were synthesized and evaluated. Structure-activity relationship studies of the amidoxime unit and benzoic acid part of this new scaffold led to the identification of 25 and 34, which were more potent than the hit compound, 1. The X-ray co-crystal structure of compound 25 and human KLK7 revealed the characteristic interactions and enabled explanations of the structure-activity relationship. | ||
| - | + | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors.,Murafuji H, Sakai H, Goto M, Imajo S, Sugawara H, Muto T Bioorg Med Chem Lett. 2017 Dec 1;27(23):5272-5276. doi:, 10.1016/j.bmcl.2017.10.030. Epub 2017 Oct 17. PMID:29102227<ref>PMID:29102227</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 5y9l" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Stratum corneum chymotryptic enzyme]] | ||
[[Category: Sugawara, H]] | [[Category: Sugawara, H]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: Inhibitor complex]] | ||
| + | [[Category: Protease]] | ||
Revision as of 06:13, 29 November 2017
Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one
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