4k6w: Difference between revisions

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== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4k6w]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_adenovirus_D37 Human adenovirus D37]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4K6W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4K6W FirstGlance]. <br>
<table><tr><td colspan='2'>[[4k6w]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_adenovirus_D37 Human adenovirus D37]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4K6W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4K6W FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=18D:3,5-DIDEOXY-5-(PROPANOYLAMINO)-D-GLYCERO-ALPHA-D-GALACTO-NON-2-ULOPYRANOSONIC+ACID'>18D</scene>, <scene name='pdbligand=1P0:2,2,2-[NITRILOTRIS(METHANEDIYL-1H-1,2,3-TRIAZOLE-4,1-DIYL)]TRIETHANOL'>1P0</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 1.5&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=18D:3,5-DIDEOXY-5-(PROPANOYLAMINO)-D-GLYCERO-ALPHA-D-GALACTO-NON-2-ULOPYRANOSONIC+ACID'>18D</scene>, <scene name='pdbligand=1P0:2,2,2-[NITRILOTRIS(METHANEDIYL-1H-1,2,3-TRIAZOLE-4,1-DIYL)]TRIETHANOL'>1P0</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=4k6w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4k6w OCA], [https://pdbe.org/4k6w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4k6w RCSB], [https://www.ebi.ac.uk/pdbsum/4k6w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4k6w ProSAT]</span></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=4k6w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4k6w OCA], [https://pdbe.org/4k6w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4k6w RCSB], [https://www.ebi.ac.uk/pdbsum/4k6w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4k6w ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[https://www.uniprot.org/uniprot/Q64823_9ADEN Q64823_9ADEN]  
[https://www.uniprot.org/uniprot/Q64823_9ADEN Q64823_9ADEN]  
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Adenovirus type 37 (Ad37) is one of the principal agents responsible for epidemic keratoconjunctivitis (EKC), a severe ocular infection that remains without any available treatment. Recently, a trivalent sialic acid derivative (, Angew. Chem. Int. Ed., 2011, , 6519) was shown to function as a highly potent inhibitor of Ad37, efficiently preventing the attachment of the virion to the host cells and subsequent infection. Here, new trivalent sialic acid derivatives were designed, synthesized and their inhibitory properties against Ad37 infection of the human corneal epithelial cells were investigated. In comparison to , the best compound () was found to be over three orders of magnitude more potent in a cell-attachment assay (IC50 = 1.4 nM) and about 140 times more potent in a cell-infection assay (IC50 = 2.9 nM). X-ray crystallographic analysis demonstrated a trivalent binding mode of all compounds to the Ad37 fiber knob. For the most potent compound ophthalmic toxicity in rabbits was investigated and it was concluded that repeated eye administration did not cause any adverse effects.
Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells.,Caraballo R, Saleeb M, Bauer J, Liaci AM, Chandra N, Storm RJ, Frangsmyr L, Qian W, Stehle T, Arnberg N, Elofsson M Org Biomol Chem. 2015 Jul 16. PMID:26177934<ref>PMID:26177934</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4k6w" style="background-color:#fffaf0;"></div>
== References ==
<references/>
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__TOC__
</StructureSection>
</StructureSection>

Latest revision as of 12:09, 1 March 2024

Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408

4k6w, resolution 1.50Å

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