6qad

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'''Unreleased structure'''
 
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The entry 6qad is ON HOLD until Paper Publication
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==Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide==
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<StructureSection load='6qad' size='340' side='right'caption='[[6qad]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[6qad]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6QAD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6QAD FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.497&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HUZ:(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide'>HUZ</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6qad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qad OCA], [https://pdbe.org/6qad PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6qad RCSB], [https://www.ebi.ac.uk/pdbsum/6qad PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6qad ProSAT]</span></td></tr>
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</table>
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== Disease ==
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[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[https://omim.org/entry/177400 177400]. BChE deficiency is a metabolic disorder characterized by prolonged apnoea after the use of certain anesthetic drugs, including the muscle relaxants succinylcholine or mivacurium and other ester local anesthetics. The duration of the prolonged apnoea varies significantly depending on the extent of the enzyme deficiency. BChE deficiency is a multifactorial disorder. The hereditary condition is transmitted as an autosomal recessive trait.
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== Function ==
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[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.<ref>PMID:19542320</ref> <ref>PMID:19452557</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We have identified tryptophan-based selective nanomolar butyrylcholinesterase (BChE) inhibitors. They are defined according to their chemical modularity, novel binding mode revealed by five solved crystal structures with human BChE, low cytotoxicity, and predicted permeability of the blood-brain barrier. Altogether, these factors indicate their potential as unique lead compounds for symptomatic therapy against Alzheimer's disease.
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Authors: Brazzolotto, X., Nachon, F., Harst, M., Knez, D., Gobec, S.
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Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.,Meden A, Knez D, Jukic M, Brazzolotto X, Grsic M, Pislar A, Zahirovic A, Kos J, Nachon F, Svete J, Gobec S, Groselj U Chem Commun (Camb). 2019 Mar 26;55(26):3765-3768. doi: 10.1039/c9cc01330j. PMID:30864579<ref>PMID:30864579</ref>
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Description: Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Gobec, S]]
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<div class="pdbe-citations 6qad" style="background-color:#fffaf0;"></div>
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[[Category: Knez, D]]
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[[Category: Nachon, F]]
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==See Also==
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[[Category: Brazzolotto, X]]
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*[[Butyrylcholinesterase 3D structures|Butyrylcholinesterase 3D structures]]
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[[Category: Harst, M]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Brazzolotto X]]
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[[Category: Gobec S]]
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[[Category: Harst M]]
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[[Category: Knez D]]
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[[Category: Nachon F]]

Current revision

Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide

PDB ID 6qad

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