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==Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir==
==Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir==
<StructureSection load='3qzr' size='340' side='right' caption='[[3qzr]], [[Resolution|resolution]] 1.04&Aring;' scene=''>
<StructureSection load='3qzr' size='340' side='right'caption='[[3qzr]], [[Resolution|resolution]] 1.04&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[3qzr]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_enterovirus_71 Human enterovirus 71]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QZR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QZR FirstGlance]. <br>
<table><tr><td colspan='2'>[[3qzr]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterovirus_A71 Enterovirus A71]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QZR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QZR FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.039&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3osy|3osy]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AG7:4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC+ACID+ETHYL+ESTER'>AG7</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">polyprotein ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=39054 Human enterovirus 71])</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=3qzr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qzr OCA], [https://pdbe.org/3qzr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qzr RCSB], [https://www.ebi.ac.uk/pdbsum/3qzr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qzr ProSAT]</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=3qzr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qzr OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qzr RCSB], [http://www.ebi.ac.uk/pdbsum/3qzr PDBsum]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Function ==
== Publication Abstract from PubMed ==
[https://www.uniprot.org/uniprot/E7E815_HE71 E7E815_HE71]
EV71 is the primary pathogen causing HFMD, however, the effective antiviral drug is currently unavailable. Rupintrivir, an inhibitor against HRV, has potent antiviral activities against EV71. We determined high-resolution crystal structures of EV71 3C(pro)/rupintrivir complex, showing that although rupintrivir interacts with EV71 3C(pro) similarly as with HRV 3C(pro), the C-terminal of the inhibitor cannot accommodate in the leaving group pockets of EV71 3C(pro). Our structures reveal that EV71 3C(pro) possesses a surface-recessive S2' pocket that is not present in HRV 3C(pro), which contribute to the additional substrate binding affinity. Combined with mutagenic studies, we demonstrated that the catalytic Glu71 is irreplaceable for maintaining the overall architecture of the active site and most importantly, the productive conformation of the catalytic His40. We discovered the role of a previously uncharacterized residue Arg39 of EV71 3C(pro) that can neutralize the negative charge of Glu71, which may subsequently assists the deprotonation of His40 during the proteolysis.
 
Crystal Structures of Enterovirus 71 3C Protease Complexed with Rupintrivir Reveal the Roles of the Catalytically Important Residues.,Wang J, Fan T, Yao X, Wu Z, Guo L, Lei X, Wang J, Wang M, Jin Q, Cui S J Virol. 2011 Aug 3. PMID:21813612<ref>PMID:21813612</ref>


From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
==See Also==
</div>
*[[Virus protease 3D structures|Virus protease 3D structures]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Human enterovirus 71]]
[[Category: Enterovirus A71]]
[[Category: Cui, S]]
[[Category: Large Structures]]
[[Category: Fan, T]]
[[Category: Cui S]]
[[Category: Guo, L]]
[[Category: Fan T]]
[[Category: Jin, Q]]
[[Category: Guo L]]
[[Category: Lei, X]]
[[Category: Jin Q]]
[[Category: Wang, J]]
[[Category: Lei X]]
[[Category: Wang, M]]
[[Category: Wang J]]
[[Category: Wu, Z]]
[[Category: Wang M]]
[[Category: Yao, X]]
[[Category: Wu Z]]
[[Category: Beta-ribbon]]
[[Category: Yao X]]
[[Category: Chymotrypsin-fold]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Hydrolysis]]
[[Category: Nucleus]]

Latest revision as of 13:51, 21 February 2024

Human enterovirus 71 3C protease mutant E71A in complex with rupintrivirHuman enterovirus 71 3C protease mutant E71A in complex with rupintrivir

Structural highlights

3qzr is a 2 chain structure with sequence from Enterovirus A71. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.039Å
Ligands:,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

E7E815_HE71

See Also

3qzr, resolution 1.04Å

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