5cgb
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==Crystal structure of FimH in complex with heptyl alpha-D-septanoside== | ==Crystal structure of FimH in complex with heptyl alpha-D-septanoside== | ||
| - | <StructureSection load='5cgb' size='340' side='right' caption='[[5cgb]], [[Resolution|resolution]] 1.60Å' scene=''> | + | <StructureSection load='5cgb' size='340' side='right'caption='[[5cgb]], [[Resolution|resolution]] 1.60Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>[[5cgb]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5CGB OCA]. For a <b>guided tour on the structure components</b> use [ | + | <table><tr><td colspan='2'>[[5cgb]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_K-12 Escherichia coli K-12]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5CGB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5CGB FirstGlance]. <br> |
| - | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=51C:(6R)-1,6-ANHYDRO-2-O-HEPTYL-6-(HYDROXYMETHYL)-D-GALACTITOL'>51C</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 1.6Å</td></tr> |
| - | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=51C:(6R)-1,6-ANHYDRO-2-O-HEPTYL-6-(HYDROXYMETHYL)-D-GALACTITOL'>51C</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=5cgb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5cgb OCA], [https://pdbe.org/5cgb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5cgb RCSB], [https://www.ebi.ac.uk/pdbsum/5cgb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5cgb ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | == Function == | ||
| - | [ | + | [https://www.uniprot.org/uniprot/FIMH_ECOLI FIMH_ECOLI] Involved in regulation of length and mediation of adhesion of type 1 fimbriae (but not necessary for the production of fimbriae). Adhesin responsible for the binding to D-mannose. It is laterally positioned at intervals in the structure of the type 1 fimbriae. In order to integrate FimH in the fimbriae FimF and FimG are needed. |
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Seven-membered ring mimetics of mannose were studied as ligands for the mannose-specific bacterial lectin FimH, which plays an essential role in the first step of urinary tract infections (UTI). A competitive binding assay and isothermal titration calorimetry (ITC) experiments indicated an approximately ten-fold lower affinity for the seven-membered ring mannose mimetic 2-O-n-heptyl-1,6-anhydro-d-glycero-d-galactitol (7) compared to n-heptyl alpha-d-mannopyranoside (2), resulting exclusively from a loss of conformational entropy. Investigations by solution NMR, X-ray crystallography, and molecular modeling revealed that 7 establishes a superimposable H-bond network compared to mannoside 2, but at the price of a high entropic penalty due to the loss of its pronounced conformational flexibility. These results underscore the importance of having access to the complete thermodynamic profile of a molecular interaction to "rescue" ligands from entropic penalties with an otherwise perfect fit to the protein binding site. | ||
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| + | The price of flexibility - a case study on septanoses as pyranose mimetics.,Sager CP, Fiege B, Zihlmann P, Vannam R, Rabbani S, Jakob RP, Preston RC, Zalewski A, Maier T, Peczuh MW, Ernst B Chem Sci. 2017 Nov 8;9(3):646-654. doi: 10.1039/c7sc04289b. eCollection 2018 Jan , 21. PMID:29629131<ref>PMID:29629131</ref> | ||
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| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 5cgb" style="background-color:#fffaf0;"></div> | ||
| + | |||
| + | ==See Also== | ||
| + | *[[Adhesin 3D structures|Adhesin 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| - | [[Category: Ernst | + | [[Category: Escherichia coli K-12]] |
| - | [[Category: Fiege | + | [[Category: Large Structures]] |
| - | [[Category: Jakob | + | [[Category: Ernst B]] |
| - | [[Category: Maier | + | [[Category: Fiege B]] |
| - | [[Category: Peczuh | + | [[Category: Jakob RP]] |
| - | [[Category: Preston | + | [[Category: Maier T]] |
| - | [[Category: Rabbani | + | [[Category: Peczuh M]] |
| - | [[Category: Sager | + | [[Category: Preston RP]] |
| - | [[Category: Vannam | + | [[Category: Rabbani S]] |
| - | [[Category: Zalewski | + | [[Category: Sager CP]] |
| - | [[Category: Zihlmann | + | [[Category: Vannam R]] |
| - | + | [[Category: Zalewski A]] | |
| - | + | [[Category: Zihlmann P]] | |
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Current revision
Crystal structure of FimH in complex with heptyl alpha-D-septanoside
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Categories: Escherichia coli K-12 | Large Structures | Ernst B | Fiege B | Jakob RP | Maier T | Peczuh M | Preston RP | Rabbani S | Sager CP | Vannam R | Zalewski A | Zihlmann P
