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==Human Carbonic Anhydrase II in complex with fragment.==
==Human Carbonic Anhydrase II in complex with fragment.==
<StructureSection load='6rm1' size='340' side='right'caption='[[6rm1]]' scene=''>
<StructureSection load='6rm1' size='340' side='right'caption='[[6rm1]], [[Resolution|resolution]] 1.68&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RM1 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6RM1 FirstGlance]. <br>
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RM1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6RM1 FirstGlance]. <br>
</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6rm1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rm1 OCA], [http://pdbe.org/6rm1 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6rm1 RCSB], [http://www.ebi.ac.uk/pdbsum/6rm1 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6rm1 ProSAT]</span></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.68&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=45L:3-METHYLBENZOHYDRAZIDE'>45L</scene>, <scene name='pdbligand=BE7:(4-CARBOXYPHENYL)(CHLORO)MERCURY'>BE7</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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=6rm1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rm1 OCA], [https://pdbe.org/6rm1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6rm1 RCSB], [https://www.ebi.ac.uk/pdbsum/6rm1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6rm1 ProSAT]</span></td></tr>
</table>
</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&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 6rm1" style="background-color:#fffaf0;"></div>
==See Also==
*[[Carbonic anhydrase 3D structures|Carbonic anhydrase 3D structures]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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