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New page: '''Unreleased structure''' The entry 6sdj is ON HOLD until Paper Publication Authors: Gloeckner, S., Heine, A., Klebe, G. Description: Human Carbonic Anhydrase II in complex with (R)-1...
 
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'''Unreleased structure'''


The entry 6sdj is ON HOLD  until Paper Publication
==Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol==
<StructureSection load='6sdj' size='340' side='right'caption='[[6sdj]], [[Resolution|resolution]] 1.02&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SDJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6SDJ 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]] 1.02&#8491;</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=HG:MERCURY+(II)+ION'>HG</scene>, <scene name='pdbligand=J3K:(2~{R})-1-azanylpropan-2-ol'>J3K</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=6sdj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sdj OCA], [https://pdbe.org/6sdj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6sdj RCSB], [https://www.ebi.ac.uk/pdbsum/6sdj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6sdj ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target and model protein human carbonic anhydrase II. The screening revealed a novel chemotype for carbonic anhydrase inhibition, as well as less common non-covalent interaction types and unexpected covalent linkages. Lastly, different runs of the PanDDA tool reveal a practical hint for its application.


Authors: Gloeckner, S., Heine, A., Klebe, G.
A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.,Glockner S, Heine A, Klebe G Biomolecules. 2020 Mar 29;10(4). pii: biom10040518. doi: 10.3390/biom10040518. PMID:32235320<ref>PMID:32235320</ref>


Description: Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Gloeckner, S]]
<div class="pdbe-citations 6sdj" style="background-color:#fffaf0;"></div>
[[Category: Heine, A]]
 
[[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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