6rh4: Difference between revisions

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'''Unreleased structure'''


The entry 6rh4 is ON HOLD  until Paper Publication
==Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide.==
<StructureSection load='6rh4' size='340' side='right'caption='[[6rh4]], [[Resolution|resolution]] 0.95&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RH4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6RH4 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]] 0.948&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4NZ:4-NITROBENZENESULFONAMIDE'>4NZ</scene>, <scene name='pdbligand=BE7:(4-CARBOXYPHENYL)(CHLORO)MERCURY'>BE7</scene>, <scene name='pdbligand=BGC:BETA-D-GLUCOSE'>BGC</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=6rh4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rh4 OCA], [https://pdbe.org/6rh4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6rh4 RCSB], [https://www.ebi.ac.uk/pdbsum/6rh4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6rh4 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.


Authors: Gloeckner, S., Heine, A., Klebe, G.
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>


Description: Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide.
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Heine, A]]
<div class="pdbe-citations 6rh4" style="background-color:#fffaf0;"></div>
[[Category: Gloeckner, S]]
 
[[Category: Klebe, G]]
==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]]
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