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4pis
From Proteopedia
(Difference between revisions)
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| - | ''' | + | ==Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor== |
| + | <StructureSection load='4pis' size='340' side='right' caption='[[4pis]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4pis]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4PIS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4PIS FirstGlance]. <br> | ||
| + | </td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3FU:N~2~-[(2R)-2-(3,5-DICHLOROPHENYL)-2-(DIMETHYLAMINO)ACETYL]-N-({2-[(Z)-IMINOMETHYL]PYRIMIDIN-4-YL}METHYL)-L-ISOLEUCINAMIDE'>3FU</scene><br> | ||
| + | <tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4pie|4pie]], [[4piq|4piq]]</td></tr> | ||
| + | <tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4pis FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4pis OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4pis RCSB], [http://www.ebi.ac.uk/pdbsum/4pis PDBsum]</span></td></tr> | ||
| + | <table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | 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. | ||
| - | + | 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> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | == References == | |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Altmann, E.]] | ||
| + | [[Category: Bernardi, A.]] | ||
| + | [[Category: Combrink, K.]] | ||
| + | [[Category: Ellis, D.]] | ||
| + | [[Category: Erbel, P.]] | ||
| + | [[Category: Grosche, P.]] | ||
| + | [[Category: Hughes, N.]] | ||
| + | [[Category: Jarousse, N.]] | ||
| + | [[Category: Melkko, S.]] | ||
| + | [[Category: Ramage, P.]] | ||
| + | [[Category: Sirockin, F.]] | ||
| + | [[Category: Sweeney, A Mac.]] | ||
| + | [[Category: Adenain]] | ||
| + | [[Category: Cofactor]] | ||
| + | [[Category: Cysteine protease]] | ||
| + | [[Category: Hydrolase-hydrolase inhibitor complex]] | ||
| + | [[Category: Nitrile inhibitor]] | ||
| + | [[Category: Pvic]] | ||
Revision as of 10:00, 10 September 2014
Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor
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