6rrg: Difference between revisions
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New page: '''Unreleased structure''' The entry 6rrg is ON HOLD until Paper Publication Authors: Gloeckner, S., Heine, A., Klebe, G. Description: Human Carbonic Anhydrase II in complex with fluor... |
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==Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide== | |||
<StructureSection load='6rrg' size='340' side='right'caption='[[6rrg]], [[Resolution|resolution]] 1.13Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RRG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6RRG 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]] 1.127Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BE7:(4-CARBOXYPHENYL)(CHLORO)MERCURY'>BE7</scene>, <scene name='pdbligand=BGC:BETA-D-GLUCOSE'>BGC</scene>, <scene name='pdbligand=FBU:3,5-DIFLUOROBENZENESULFONAMIDE'>FBU</scene>, <scene name='pdbligand=GLC:ALPHA-D-GLUCOSE'>GLC</scene>, <scene name='pdbligand=HG:MERCURY+(II)+ION'>HG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=6rrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rrg OCA], [https://pdbe.org/6rrg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6rrg RCSB], [https://www.ebi.ac.uk/pdbsum/6rrg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6rrg ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
The fluorination of lead-like compounds is a common tool in medicinal chemistry to alter molecular properties in various ways and with different goals. We herein present a detailed study of the binding of fluorinated benzenesulfonamides to human Carbonic Anhydrase II by complementing macromolecular X-ray crystallographic observations with thermodynamic and kinetic data collected with the novel method of kinITC. Our findings comprise so far unknown alternative binding modes in the crystalline state for some of the investigated compounds as well as complex thermodynamic and kinetic structure-activity relationships. They suggest that fluorination of the benzenesulfonamide core is especially advantageous in one position with respect to the kinetic signatures of binding and that a higher degree of fluorination does not necessarily provide for a higher affinity or more favorable kinetic binding profiles. Lastly, we propose a relationship between the kinetics of binding and ligand acidity based on a small set of compounds with similar substitution patterns. | |||
The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.,Glockner S, Ngo K, Wagner B, Heine A, Klebe G Biomolecules. 2020 Mar 27;10(4). pii: biom10040509. doi: 10.3390/biom10040509. PMID:32230853<ref>PMID:32230853</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 6rrg" style="background-color:#fffaf0;"></div> | ||
[[Category: | |||
[[Category: Klebe | ==See Also== | ||
*[[Carbonic anhydrase 3D structures|Carbonic anhydrase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Gloeckner S]] | |||
[[Category: Heine A]] | |||
[[Category: Klebe G]] | |||
Latest revision as of 18:33, 8 September 2026
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
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