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3s0n

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==Crystal Structure of Human Chymase with Benzimidazolone Inhibitor==
==Crystal Structure of Human Chymase with Benzimidazolone Inhibitor==
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<StructureSection load='3s0n' size='340' side='right' caption='[[3s0n]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
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<StructureSection load='3s0n' size='340' side='right'caption='[[3s0n]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3s0n]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3S0N OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3S0N FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3s0n]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3S0N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3S0N FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0BB:4-{3-[(4-METHYL-1-BENZOTHIOPHEN-3-YL)METHYL]-2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-1-YL}BUTANOIC+ACID'>0BB</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.95&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CMA1, CYH, CYM ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0BB:4-{3-[(4-METHYL-1-BENZOTHIOPHEN-3-YL)METHYL]-2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-1-YL}BUTANOIC+ACID'>0BB</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Chymase Chymase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.39 3.4.21.39] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3s0n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3s0n OCA], [https://pdbe.org/3s0n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3s0n RCSB], [https://www.ebi.ac.uk/pdbsum/3s0n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3s0n ProSAT]</span></td></tr>
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<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=3s0n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3s0n OCA], [http://pdbe.org/3s0n PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3s0n RCSB], [http://www.ebi.ac.uk/pdbsum/3s0n PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3s0n ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/CMA1_HUMAN CMA1_HUMAN]] Major secreted protease of mast cells with suspected roles in vasoactive peptide generation, extracellular matrix degradation, and regulation of gland secretion.
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[https://www.uniprot.org/uniprot/CMA1_HUMAN CMA1_HUMAN] Major secreted protease of mast cells with suspected roles in vasoactive peptide generation, extracellular matrix degradation, and regulation of gland secretion.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A new class of chymase inhibitor featuring a benzimidazolone core with an acid side chain and a P(1) hydrophobic moiety is described. Incubation of the lead compound with GSH resulted in the formation of a GSH conjugate on the benzothiophene P(1) moiety. Replacement of the benzothiophene with different heterocyclic systems such as indoles and benzoisothiazole is feasible. Among the P(1) replacements, benzoisothiazole prevents the formation of GSH conjugate and an in silico analysis of oxidative potentials agreed with the experimental outcome.
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Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region.,Lo HY, Nemoto PA, Kim JM, Hao MH, Qian KC, Farrow NA, Albaugh DR, Fowler DM, Schneiderman RD, Michael August E, Martin L, Hill-Drzewi M, Pullen SS, Takahashi H, De Lombaert S Bioorg Med Chem Lett. 2011 Aug 1;21(15):4533-9. Epub 2011 Jun 17. PMID:21733690<ref>PMID:21733690</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3s0n" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Chymase]]
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[[Category: Homo sapiens]]
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[[Category: Human]]
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[[Category: Large Structures]]
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[[Category: Farrow, N A]]
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[[Category: Farrow NA]]
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[[Category: Padyana, A K]]
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[[Category: Padyana AK]]
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[[Category: Qian, K C]]
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[[Category: Qian KC]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Serine protease]]
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Current revision

Crystal Structure of Human Chymase with Benzimidazolone Inhibitor

PDB ID 3s0n

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