8qh9: Difference between revisions
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==X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a S-29b== | |||
<StructureSection load='8qh9' size='340' side='right'caption='[[8qh9]], [[Resolution|resolution]] 1.59Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[8qh9]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Danio_rerio Danio rerio]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8QH9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8QH9 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]] 1.59Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=SCN:THIOCYANATE+ION'>SCN</scene>, <scene name='pdbligand=V9F:Marbostat+200'>V9F</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=8qh9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8qh9 OCA], [https://pdbe.org/8qh9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8qh9 RCSB], [https://www.ebi.ac.uk/pdbsum/8qh9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8qh9 ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/F8W4B7_DANRE F8W4B7_DANRE] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Our previously reported HDAC6 inhibitor (HDAC6i) Marbostat-100 (4) has provided many arguments for further clinical evaluation. By the substitution of the acidic hydrogen of 4 for different carbon residues, we were able to generate an all-carbon stereocenter, which significantly improves the hydrolytic stability of the inhibitor. Further asymmetric synthesis has shown that the (S)-configured inhibitors preferentially bind to HDAC6. This led to the highly selective and potent methyl-substituted derivative S-29b, which elicited a long-lasting tubulin hyperacetylation in MV4-11 cells. Finally, a crystal structure of the HDAC6/S-29b complex provided mechanistic explanation for the high potency and stereoselectivity of synthesized compound series. | |||
Biological and structural investigation of tetrahydro-beta-carboline-based selective HDAC6 inhibitors with improved stability.,Scheuerer S, Motlova L, Schaker-Hubner L, Sellmer A, Feller F, Ertl FJ, Koch P, Hansen FK, Barinka C, Mahboobi S Eur J Med Chem. 2024 Jul 26;276:116676. doi: 10.1016/j.ejmech.2024.116676. PMID:39067437<ref>PMID:39067437</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: Barinka | <div class="pdbe-citations 8qh9" style="background-color:#fffaf0;"></div> | ||
[[Category: Motlova | == References == | ||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Danio rerio]] | |||
[[Category: Large Structures]] | |||
[[Category: Barinka C]] | |||
[[Category: Motlova L]] | |||
Latest revision as of 05:39, 7 August 2024
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a S-29b
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