4b0o

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{{STRUCTURE_4b0o| PDB=4b0o | SCENE= }}
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==Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate==
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===Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate===
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<StructureSection load='4b0o' size='340' side='right' caption='[[4b0o]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
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{{ABSTRACT_PUBMED_22922115}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4b0o]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4B0O OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4B0O FirstGlance]. <br>
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==Disease==
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=15F:1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM'>15F</scene>, <scene name='pdbligand=BR:BROMIDE+ION'>BR</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GLY:GLYCINE'>GLY</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=FUL:BETA-L-FUCOSE'>FUL</scene></td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=SBG:O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE'>SBG</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1eho|1eho]], [[1ehq|1ehq]], [[1kcj|1kcj]], [[1p0i|1p0i]], [[1p0m|1p0m]], [[1p0p|1p0p]], [[1p0q|1p0q]], [[1xlu|1xlu]], [[1xlv|1xlv]], [[1xlw|1xlw]], [[2j4c|2j4c]], [[2wid|2wid]], [[2wif|2wif]], [[2wig|2wig]], [[2wij|2wij]], [[2wik|2wik]], [[2wil|2wil]], [[2wsl|2wsl]], [[2xmb|2xmb]], [[2xmc|2xmc]], [[2xmd|2xmd]], [[2xmg|2xmg]], [[2xqf|2xqf]], [[2xqg|2xqg]], [[2xqi|2xqi]], [[2xqj|2xqj]], [[2xqk|2xqk]], [[2y1k|2y1k]], [[4aqd|4aqd]], [[4axb|4axb]], [[4b0p|4b0p]]</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cholinesterase Cholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.8 3.1.1.8] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4b0o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4b0o OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4b0o RCSB], [http://www.ebi.ac.uk/pdbsum/4b0o PDBsum]</span></td></tr>
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</table>
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== Disease ==
[[http://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN]] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[http://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.
[[http://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN]] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[http://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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==Function==
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[[http://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>
[[http://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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Organophosphorus nerve agents irreversibly inhibit cholinesterases. Phosphylation of the catalytic serine can be reversed by the mean of powerful nucleophiles like oximes. But the phosphyl adduct can undergo a rapid spontaneous reaction leading to an aged enzyme, i.e., a conjugated enzyme that is no longer reactivable by oximes. One strategy to regain reactivability is to alkylate the phosphylic adduct. Specific alkylating molecules were synthesized and the crystal structures of the complexes they form with soman-aged human butyrylcholinesterase were solved. Although the compounds bind in the active site gorge of the aged enzyme, the orientation of the alkylating function appears to be unsuitable for efficient alkylation of the phosphylic adduct. However, these crystal structures provide key information to design efficient alkylators of aged-butyrylcholinesterase and specific reactivators of butyrylcholinesterase.
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==About this Structure==
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A step toward the reactivation of aged cholinesterases - Crystal structure of ligands binding to aged human butyrylcholinesterase.,Wandhammer M, de Koning M, van Grol M, Loiodice M, Saurel L, Noort D, Goeldner M, Nachon F Chem Biol Interact. 2012 Aug 16. PMID:22922115<ref>PMID:22922115</ref>
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[[4b0o]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4B0O OCA].
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
==See Also==
==See Also==
*[[Butyrylcholinesterase|Butyrylcholinesterase]]
*[[Butyrylcholinesterase|Butyrylcholinesterase]]
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== References ==
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==Reference==
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<references/>
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<references group="xtra"/><references/>
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__TOC__
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</StructureSection>
[[Category: Cholinesterase]]
[[Category: Cholinesterase]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Goeldner, M.]]
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[[Category: Goeldner, M]]
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[[Category: Grol, M van.]]
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[[Category: Grol, M van]]
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[[Category: Koning, M de.]]
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[[Category: Koning, M de]]
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[[Category: Nachon, F.]]
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[[Category: Nachon, F]]
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[[Category: Noort, D.]]
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[[Category: Noort, D]]
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[[Category: Wandhammer, M.]]
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[[Category: Wandhammer, M]]
[[Category: Aging]]
[[Category: Aging]]
[[Category: Hydrolase]]
[[Category: Hydrolase]]

Revision as of 09:17, 21 December 2014

Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate

4b0o, resolution 2.35Å

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