5zeq: Difference between revisions
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The | ==Carboxypeptidase B in complex with DD28== | ||
<StructureSection load='5zeq' size='340' side='right' caption='[[5zeq]], [[Resolution|resolution]] 1.90Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[5zeq]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ZEQ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ZEQ FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9B3:(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic+acid'>9B3</scene>, <scene name='pdbligand=CAC:CACODYLATE+ION'>CAC</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> | |||
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carboxypeptidase_B Carboxypeptidase B], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.17.2 3.4.17.2] </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=5zeq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5zeq OCA], [http://pdbe.org/5zeq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5zeq RCSB], [http://www.ebi.ac.uk/pdbsum/5zeq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5zeq ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Activated thrombin-activatable fibrinolysis inhibitor (TAFIa) is a target molecule for treating thromboembolic disorders. We previously reported that design and synthesis of compound 1 containing a selenol group and chloloaminopyridine. Compound 1 showed high inhibitory activity towards TAFIa, with a high degree of selectivity for TAFIa over carboxypeptidase N (CPN). Here we report investigation of this selectivity. To obtain co-crystal of 1/pp-CPB (a surrogate of TAFIa), we synthesized protected compound 5 as a stabilized precursor of 1. The X-ray crystal structure and docking study indicated that the Cl substituent is accommodated in the pp-CPB specific pocket whereas CPN has no identical pocket. This is important information for the design of drugs targeting TAFIa with high selectivity. | |||
Structural basis for the selective inhibition of activated thrombin-activatable fibrinolysis inhibitor (TAFIa) by a selenium-containing inhibitor with chloro-aminopyridine as a basic group.,Itoh T, Yoshimoto N, Hirano Y, Yamamoto K Bioorg Med Chem Lett. 2018 Jul 15;28(13):2256-2260. doi:, 10.1016/j.bmcl.2018.05.042. Epub 2018 May 23. PMID:29859906<ref>PMID:29859906</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 5zeq" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Carboxypeptidase B]] | |||
[[Category: Itoh, T]] | |||
[[Category: Yamamoto, K]] | [[Category: Yamamoto, K]] | ||
[[Category: Yoshimoto, N]] | [[Category: Yoshimoto, N]] | ||
[[Category: Cpb inhibitor]] | |||
[[Category: Hydrolase-inhibitor complex]] | |||
[[Category: Organoselenium]] | |||
[[Category: Selectivity]] | |||
[[Category: Selenium]] | |||
[[Category: Selenol]] | |||
