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==Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor== | ==Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor== | ||
<StructureSection load='5bpe' size='340' side='right' caption='[[5bpe]], [[Resolution|resolution]] 2.70Å' scene=''> | <StructureSection load='5bpe' size='340' side='right'caption='[[5bpe]], [[Resolution|resolution]] 2.70Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5bpe]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5BPE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5BPE FirstGlance]. <br> | <table><tr><td colspan='2'>[[5bpe]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Ev-71 Ev-71]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5BPE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5BPE FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=E22:(2~{S})-~{N}-[(1~{R},2~{S})-1-CYANO-1-OXIDANYL-3-[(3~{S})-2-OXIDANYLIDENEPIPERIDIN-3-YL]PROPAN-2-YL]-3-PHENYL-2-[[(~{E})-3-PHENYLPROP-2-ENOYL]AMINO]PROPANAMIDE'>E22</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=E22:(2~{S})-~{N}-[(1~{R},2~{S})-1-CYANO-1-OXIDANYL-3-[(3~{S})-2-OXIDANYLIDENEPIPERIDIN-3-YL]PROPAN-2-YL]-3-PHENYL-2-[[(~{E})-3-PHENYLPROP-2-ENOYL]AMINO]PROPANAMIDE'>E22</scene></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=5bpe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bpe OCA], [http://pdbe.org/5bpe PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5bpe RCSB], [http://www.ebi.ac.uk/pdbsum/5bpe PDBsum]</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=5bpe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5bpe OCA], [http://pdbe.org/5bpe PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5bpe RCSB], [http://www.ebi.ac.uk/pdbsum/5bpe PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5bpe ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
| Line 15: | Line 16: | ||
</div> | </div> | ||
<div class="pdbe-citations 5bpe" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 5bpe" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Virus protease|Virus protease]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Ev-71]] | |||
[[Category: Large Structures]] | |||
[[Category: Luqing, S]] | [[Category: Luqing, S]] | ||
[[Category: Yin, Z]] | [[Category: Yin, Z]] | ||
Revision as of 11:53, 11 March 2020
Crystal structure of EV71 3Cpro in complex with a potent and selective InhibitorCrystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor
Structural highlights
Publication Abstract from PubMedCyanohydrin derivatives as enterovirus 71 (EV71) 3C protease (3Cpro) inhibitors have been synthesized and assayed for their biochemical and antiviral activities. Compared with the reported inhibitors, cyanohydrins (1S,2S,2'S,5S)-16 and (1R,2S,2'S,5S)-16 exhibited significantly improved activity and attractive selectivity profiles against other proteases, which were a result of the specific interactions between the cyanohydrin moiety and the catalytic site of 3Cpro. Cyanohydrin as an anchoring group with high selectivity and excellent inhibitory activity represents a useful choice for cysteine protease inhibitors. Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease.,Zhai Y, Zhao X, Cui Z, Wang M, Wang Y, Li L, Sun Q, Yang X, Zeng D, Liu Y, Sun Y, Lou Z, Shang L, Yin Z J Med Chem. 2015 Nov 25. PMID:26571192[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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