4xqa: Difference between revisions

Latest revision as of 10:50, 10 January 2024

CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462

Structural highlights

4xqa is a 3 chain structure with sequence from Human adenovirus D37. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 1.4072Å
Ligands:	423, ACT, ZN
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

Q64823_9ADEN

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^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Caraballo R, Saleeb M, Bauer J, Liaci AM, Chandra N, Storm RJ, Frangsmyr L, Qian W, Stehle T, Arnberg N, Elofsson M. Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org Biomol Chem. 2015 Jul 16. PMID:26177934 doi:https://dx.doi.org/10.1039/c5ob01025j

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OCA

[1] Caraballo R, Saleeb M, Bauer J, Liaci AM, Chandra N, Storm RJ, Frangsmyr L, Qian W, Stehle T, Arnberg N, Elofsson M. Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org Biomol Chem. 2015 Jul 16. PMID:26177934 doi:https://dx.doi.org/10.1039/c5ob01025j

[1]

@@ Line 3: / Line 3: @@
 <StructureSection load='4xqa' size='340' side='right'caption='[[4xqa]], [[Resolution|resolution]] 1.41&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[4xqa]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Adenovirus_type_37 Adenovirus type 37]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4XQA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4XQA FirstGlance]. <br>
+<table><tr><td colspan='2'>[[4xqa]] 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=4XQA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4XQA FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=423:(1-{2-[BIS(2-{4-[({(6R)-5-(ACETYLAMINO)-3,5-DIDEOXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-BETA-L-THREO-HEX-2-ULOPYRANONOSYL}OXY)METHYL]-1H-1,2,3-TRIAZOL-1-YL}ETHYL)AMINO]ETHYL}-1H-1,2,3-TRIAZOL-4-YL)METHYL+(6R)-5-(ACETYLAMINO)-3,5-DIDEOXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-BETA-L-THREO-HEX-2-ULOPYRANOSIDONIC+ACID'>423</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</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]] 1.4072&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4k6t|4k6t]], [[4k6u|4k6u]], [[4k6v|4k6v]], [[4k6w|4k6w]]</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=423:(1-{2-[BIS(2-{4-[({(6R)-5-(ACETYLAMINO)-3,5-DIDEOXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-BETA-L-THREO-HEX-2-ULOPYRANONOSYL}OXY)METHYL]-1H-1,2,3-TRIAZOL-1-YL}ETHYL)AMINO]ETHYL}-1H-1,2,3-TRIAZOL-4-YL)METHYL+(6R)-5-(ACETYLAMINO)-3,5-DIDEOXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-BETA-L-THREO-HEX-2-ULOPYRANOSIDONIC+ACID'>423</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">L5 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=52275 Adenovirus type 37])</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=4xqa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4xqa OCA], [https://pdbe.org/4xqa PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4xqa RCSB], [https://www.ebi.ac.uk/pdbsum/4xqa PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4xqa 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=4xqa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4xqa OCA], [http://pdbe.org/4xqa PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4xqa RCSB], [http://www.ebi.ac.uk/pdbsum/4xqa PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4xqa ProSAT]</span></td></tr>
 </table>
+== Function ==
+[https://www.uniprot.org/uniprot/Q64823_9ADEN Q64823_9ADEN]
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 22: / Line 23: @@
 __TOC__
 </StructureSection>
-[[Category: Adenovirus type 37]]
+[[Category: Human adenovirus D37]]
 [[Category: Large Structures]]
-[[Category: LIACI, A M]]
+[[Category: Liaci AM]]
-[[Category: STEHLE, T]]
+[[Category: Stehle T]]
-[[Category: Adenovirus]]
-[[Category: Carbohydrate mimic]]
-[[Category: Fiber knob]]
-[[Category: Multivalent ligand]]
-[[Category: Protein carbohydrate interaction]]
-[[Category: Sialic acid]]
-[[Category: Viral protein]]

4xqa: Difference between revisions

Latest revision as of 10:50, 10 January 2024

CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462

Structural highlights

Function

Publication Abstract from PubMed

References

Contents

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