5cgb: Difference between revisions

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~~'''Unreleased structure'''~~

~~The entry~~ 5cgb is ~~ON HOLD until Paper~~ Publication

==Crystal structure of FimH in complex with heptyl alpha-D-septanoside==

== Structural highlights ==

<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='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='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>

== 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.

== 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.

~~Authors~~:

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>

~~Description~~:

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

[[Category: ~~Unreleased~~ Structures]]

</div>

==See Also==

*[[Adhesin 3D structures|Adhesin 3D structures]]

== References ==

__TOC__

</StructureSection>

[[Category: Escherichia coli K-12]]

[[Category: Large Structures]]

[[Category: Ernst B]]

[[Category: Fiege B]]

[[Category: Jakob RP]]

[[Category: Maier T]]

[[Category: Peczuh M]]

[[Category: Preston RP]]

[[Category: Rabbani S]]

[[Category: Sager CP]]

[[Category: Vannam R]]

[[Category: Zalewski A]]

[[Category: Zihlmann P]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
-The entry 5cgb is ON HOLD  until Paper Publication
+==Crystal structure of FimH in complex with heptyl alpha-D-septanoside==
+<StructureSection load='5cgb' size='340' side='right'caption='[[5cgb]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
+== Structural highlights ==
+<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='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.6&#8491;</td></tr>
+<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>
+== 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.
-Authors:
+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>
-Description:
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
+<div class="pdbe-citations 5cgb" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Adhesin 3D structures|Adhesin 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Escherichia coli K-12]]
+[[Category: Large Structures]]
+[[Category: Ernst B]]
+[[Category: Fiege B]]
+[[Category: Jakob RP]]
+[[Category: Maier T]]
+[[Category: Peczuh M]]
+[[Category: Preston RP]]
+[[Category: Rabbani S]]
+[[Category: Sager CP]]
+[[Category: Vannam R]]
+[[Category: Zalewski A]]
+[[Category: Zihlmann P]]