4piq: Difference between revisions
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New page: '''Unreleased structure''' The entry 4piq is ON HOLD Authors: Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, K., Erbel, P., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramag... |
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The | ==Crystal structure of human adenovirus 8 protease with a nitrile inhibitor== | ||
<StructureSection load='4piq' size='340' side='right'caption='[[4piq]], [[Resolution|resolution]] 2.07Å' scene=''> | |||
== Structural highlights == | |||
<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> | |||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.07Å</td></tr> | |||
<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> | |||
<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> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/B9A5C1_ADE08 B9A5C1_ADE08] | |||
<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> | |||
<div class="pdbe-citations 4piq" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Human adenovirus D8]] | |||
[[Category: Large Structures]] | |||
[[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: Mac Sweeney A]] | |||
[[Category: Melkko S]] | |||
[[Category: Ramage P]] | |||
[[Category: Sirockin F]] | |||
