6ydb
From Proteopedia
(Difference between revisions)
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==Human wtSTING in complex with 2',2'-difluoro-3',3'-c-di-GMP== | ==Human wtSTING in complex with 2',2'-difluoro-3',3'-c-di-GMP== | ||
| - | <StructureSection load='6ydb' size='340' side='right'caption='[[6ydb]]' scene=''> | + | <StructureSection load='6ydb' size='340' side='right'caption='[[6ydb]], [[Resolution|resolution]] 2.80Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YDB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YDB FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[6ydb]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YDB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YDB FirstGlance]. <br> |
| - | </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=6ydb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ydb OCA], [https://pdbe.org/6ydb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6ydb RCSB], [https://www.ebi.ac.uk/pdbsum/6ydb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6ydb ProSAT]</span></td></tr> | + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GGF:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one'>GGF</scene></td></tr> |
| + | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">STING, LOC340061, hCG_1782396 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=6ydb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ydb OCA], [https://pdbe.org/6ydb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6ydb RCSB], [https://www.ebi.ac.uk/pdbsum/6ydb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6ydb ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | STING (stimulator of interferon genes) is a key regulator of innate immunity that has recently been recognized as a promising drug target. STING is activated by cyclic dinucleotides (CDNs) which eventually leads to expression of type I interferons and other cytokines. Factors underlying the affinity of various CDN analogues are poorly understood. Herein, we correlate structural biology, isothermal calorimetry (ITC) and computational modeling to elucidate factors contributing to binding of six CDNs-three pairs of natural (ribo) and fluorinated (2'-fluororibo) 3',3'-CDNs. X-ray structural analyses of six {STING:CDN} complexes did not offer any explanation for the different affinities of the studied ligands. ITC showed entropy/enthalpy compensation up to 25 kcal mol(-1) for this set of similar ligands. The higher affinities of fluorinated analogues are explained with help of computational methods by smaller loss of entropy upon binding and by smaller strain (free) energy. | ||
| + | |||
| + | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein.,Smola M, Gutten O, Dejmek M, Kozisek M, Evangelidis T, Tehrani ZA, Novotna B, Nencka R, Birkus G, Rulisek L, Boura E Angew Chem Int Ed Engl. 2021 Feb 22. doi: 10.1002/anie.202016805. PMID:33616279<ref>PMID:33616279</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 6ydb" style="background-color:#fffaf0;"></div> | ||
| + | |||
| + | ==See Also== | ||
| + | *[[Stimulator of interferon genes protein 3D structures|Stimulator of interferon genes protein 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Human]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Boura E]] | + | [[Category: Boura, E]] |
| - | [[Category: Smola M]] | + | [[Category: Smola, M]] |
| + | [[Category: Cyclic dinucleotide]] | ||
| + | [[Category: Innate immune system]] | ||
| + | [[Category: Protein binding]] | ||
| + | [[Category: Sting]] | ||
Revision as of 10:17, 13 April 2022
Human wtSTING in complex with 2',2'-difluoro-3',3'-c-di-GMP
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