4uia

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m (Protected "4uia" [edit=sysop:move=sysop])
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'''Unreleased structure'''
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==Crystal structure of 3a in complex with tafCPB==
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<StructureSection load='4uia' size='340' side='right' caption='[[4uia]], [[Resolution|resolution]] 2.18&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4uia]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4UIA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UIA 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=FH9:(2S)-6-AZANYL-2-[[(2R)-3-CYCLOHEXYL-1-(3-METHYLBUTYLAMINO)-1-OXIDANYLIDENE-PROPAN-2-YL]CARBAMOYLAMINO]HEXANOIC+ACID'>FH9</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4uib|4uib]]</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=4uia FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uia OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4uia RCSB], [http://www.ebi.ac.uk/pdbsum/4uia PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Anabaenopeptins isolated from cyanobacteria were identified as inhibitors of carboxypeptidase TAFIa. Cocrystal structures of these macrocyclic natural product inhibitors in a modified porcine carboxypeptidase B revealed their binding mode and provided the basis for the rational design of small molecule inhibitors with a previously unknown central urea motif. Optimization based on these design concepts allowed for a rapid evaluation of the SAR and delivered potent small molecule inhibitors of TAFIa with a promising overall profile.
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The entry 4uia is ON HOLD until Paper Publication
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Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) from Natural Product Anabaenopeptin.,Halland N, Bronstrup M, Czech J, Czechtizky W, Evers A, Follmann M, Kohlmann M, Schiell M, Kurz M, Schreuder HA, Kallus C J Med Chem. 2015 May 20. PMID:25990761<ref>PMID:25990761</ref>
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Authors: Halland, N., Broenstrup, M., Czech, J., Czechtizky, W., Evers, A., Follmann, M., Kohlmann, M., Schiell, M., Kurz, M., Schreuder, H.A., Kallus, C.
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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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Description: Crystal structure of 3a in complex with tafCPB
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== References ==
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[[Category: Unreleased Structures]]
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<references/>
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__TOC__
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</StructureSection>
[[Category: Broenstrup, M]]
[[Category: Broenstrup, M]]
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[[Category: Kurz, M]]
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[[Category: Czech, J]]
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[[Category: Schiell, M]]
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[[Category: Czechtizky, W]]
[[Category: Evers, A]]
[[Category: Evers, A]]
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[[Category: Schreuder, H.A]]
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[[Category: Follmann, M]]
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[[Category: Halland, N]]
[[Category: Kallus, C]]
[[Category: Kallus, C]]
[[Category: Kohlmann, M]]
[[Category: Kohlmann, M]]
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[[Category: Follmann, M]]
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[[Category: Kurz, M]]
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[[Category: Halland, N]]
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[[Category: Schiell, M]]
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[[Category: Czech, J]]
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[[Category: Schreuder, H A]]
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[[Category: Czechtizky, W]]
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[[Category: Carboxypeptidase]]
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[[Category: Drug discovery]]
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[[Category: Fibrinolysis]]
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[[Category: Hydrolase]]
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[[Category: Tafi]]
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[[Category: Thrombosis]]

Revision as of 12:33, 3 June 2015

Crystal structure of 3a in complex with tafCPB

4uia, resolution 2.18Å

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