6sas: Difference between revisions
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New page: '''Unreleased structure''' The entry 6sas is ON HOLD until Paper Publication Authors: Gloeckner, S., Heine, A., Klebe, G. Description: Human Carbonic Anhydrase II in complex with fragm... |
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==Human Carbonic Anhydrase II in complex with fragment.== | |||
<StructureSection load='6sas' size='340' side='right'caption='[[6sas]], [[Resolution|resolution]] 1.10Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SAS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6SAS 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]] 1.1Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=463:N-[3-(AMINOMETHYL)PHENYL]ACETAMIDE'>463</scene>, <scene name='pdbligand=BE7:(4-CARBOXYPHENYL)(CHLORO)MERCURY'>BE7</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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=6sas FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sas OCA], [https://pdbe.org/6sas PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6sas RCSB], [https://www.ebi.ac.uk/pdbsum/6sas PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6sas 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. | |||
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> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 6sas" 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 18:36, 8 September 2026
Human Carbonic Anhydrase II in complex with fragment.
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