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4piq

From Proteopedia

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'''Unreleased structure'''
 
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The entry 4piq is ON HOLD
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==Crystal structure of human adenovirus 8 protease with a nitrile inhibitor==
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<StructureSection load='4piq' size='340' side='right'caption='[[4piq]], [[Resolution|resolution]] 2.07&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4piq]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_adenovirus_D8 Human adenovirus D8]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4PIQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4PIQ FirstGlance]. <br>
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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]] 2.07&#8491;</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=3FS:N-[(3,5-DICHLOROPHENYL)ACETYL]-L-THREONYL-N-[(2Z)-2-IMINOETHYL]GLYCINAMIDE'>3FS</scene></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=4piq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4piq OCA], [https://pdbe.org/4piq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4piq RCSB], [https://www.ebi.ac.uk/pdbsum/4piq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4piq ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/B9A5B9_ADE08 B9A5B9_ADE08]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The cysteine protease adenain is the essential protease of adenovirus and, as such, represents a promising target for the treatment of ocular and other adenoviral infections. Through a concise two-pronged hit discovery approach we identified tetrapeptide nitrile 1 and pyrimidine nitrile 2 as complementary starting points for adenain inhibition. These hits enabled the first high-resolution X-ray cocrystal structures of adenain with inhibitors bound and revealed the binding mode of 1 and 2. The screening hits were optimized by a structure-guided medicinal chemistry strategy into low nanomolar drug-like inhibitors of adenain.
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Authors: Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, K., Erbel, P., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramage, P., Jarousse, N., Altmann, E.
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Discovery and structure-based optimization of adenain inhibitors.,Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E ACS Med Chem Lett. 2014 Jun 20;5(8):937-41. doi: 10.1021/ml500224t. eCollection, 2014 Aug 14. PMID:25147618<ref>PMID:25147618</ref>
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Description: Crystal structure of human adenovirus 8 protease with a nitrile inhibitor
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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 4piq" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Human adenovirus D8]]
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[[Category: Large Structures]]
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[[Category: Altmann E]]
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[[Category: Bernardi A]]
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[[Category: Combrink K]]
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[[Category: Ellis D]]
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[[Category: Erbel P]]
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[[Category: Grosche P]]
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[[Category: Hughes N]]
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[[Category: Jarousse N]]
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[[Category: Mac Sweeney A]]
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[[Category: Melkko S]]
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[[Category: Ramage P]]
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[[Category: Sirockin F]]

Current revision

Crystal structure of human adenovirus 8 protease with a nitrile inhibitor

PDB ID 4piq

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OCA

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