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4k6u

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==Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386==
==Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386==
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<StructureSection load='4k6u' size='340' side='right' caption='[[4k6u]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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<StructureSection load='4k6u' size='340' side='right'caption='[[4k6u]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4k6u]] is a 3 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4K6U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4K6U FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4k6u]] 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=4K6U OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4K6U FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1P4:3,3,3-[NITRILOTRIS(METHANEDIYL-1H-1,2,3-TRIAZOLE-4,1-DIYL)]TRIPROPAN-1-OL'>1P4</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=SIA:O-SIALIC+ACID'>SIA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4k6t|4k6t]], [[4k6v|4k6v]], [[4k6w|4k6w]], [[3n0i|3n0i]], [[3qnd|3qnd]], [[1uxe|1uxe]]</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1P4:3,3,3-[NITRILOTRIS(METHANEDIYL-1H-1,2,3-TRIAZOLE-4,1-DIYL)]TRIPROPAN-1-OL'>1P4</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=SIA:O-SIALIC+ACID'>SIA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<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=4k6u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4k6u OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4k6u RCSB], [http://www.ebi.ac.uk/pdbsum/4k6u PDBsum]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4k6u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4k6u OCA], [https://pdbe.org/4k6u PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4k6u RCSB], [https://www.ebi.ac.uk/pdbsum/4k6u PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4k6u ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/Q64823_9ADEN Q64823_9ADEN]
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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.
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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>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Bauer, J]]
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[[Category: Human adenovirus D37]]
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[[Category: Stehle, T]]
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[[Category: Large Structures]]
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[[Category: Adenovirus]]
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[[Category: Bauer J]]
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[[Category: Carbohydrate mimic]]
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[[Category: Stehle T]]
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[[Category: Fiber knob]]
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[[Category: Multivalent ligand]]
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[[Category: Protein carbohydrate interaction]]
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[[Category: Viral protein]]
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Current revision

Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386

PDB ID 4k6u

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