6xta

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'''Unreleased structure'''
 
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The entry 6xta is ON HOLD until Paper Publication
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==Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide==
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<StructureSection load='6xta' size='340' side='right'caption='[[6xta]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6XTA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6XTA 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]] 2.5&#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=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=O0Z:(2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide'>O0Z</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=TGY:1-DEOXY-ALPHA-D-TAGATOPYRANOSE'>TGY</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=6xta FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6xta OCA], [https://pdbe.org/6xta PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6xta RCSB], [https://www.ebi.ac.uk/pdbsum/6xta PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6xta ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A series of tryptophan-based selective nanomolar butyrylcholinesterase (BChE) inhibitors was designed and synthesized. Compounds were optimized in terms of potency, selectivity, and synthetic accessibility. The crystal structure of the inhibitor 18 in complex with BChE revealed the molecular basis for its low nanomolar inhibition (IC50 = 2.8 nM). The favourable in vitro results enabled a first-in-animal in vivo efficacy and safety trial, which demonstrated a positive impact on fear-motivated and spatial long-term memory retrieval without any concomitant adverse motor effects. Altogether, this research culminated in a handful of new lead compounds with promising potential for symptomatic treatment of patients with Alzheimer's disease.
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Authors:
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Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.,Meden A, Knez D, Malikowska-Racia N, Brazzolotto X, Nachon F, Svete J, Salat K, Groselj U, Gobec S Eur J Med Chem. 2020 Aug 22;208:112766. doi: 10.1016/j.ejmech.2020.112766. PMID:32919297<ref>PMID:32919297</ref>
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Description:
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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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<div class="pdbe-citations 6xta" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Acetylcholinesterase 3D structures|Acetylcholinesterase 3D structures]]
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*[[Butyrylcholinesterase 3D structures|Butyrylcholinesterase 3D structures]]
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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: Large Structures]]
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[[Category: Brazzolotto X]]
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[[Category: Gobec S]]
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[[Category: Knez D]]
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[[Category: Meden A]]
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[[Category: Nachon F]]

Current revision

Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide

PDB ID 6xta

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