1xlw

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[[Image:1xlw.gif|left|200px]]<br /><applet load="1xlw" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1xlw.gif|left|200px]]
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caption="1xlw, resolution 2.10&Aring;" />
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'''Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate'''<br />
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{{Structure
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|PDB= 1xlw |SIZE=350|CAPTION= <scene name='initialview01'>1xlw</scene>, resolution 2.10&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=DEP:DIETHYL+PHOSPHONATE'>DEP</scene>, <scene name='pdbligand=S:SULFUR+ATOM'>S</scene> and <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>
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|ACTIVITY= [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]
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|GENE=
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}}
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'''Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1XLW is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=NAG:'>NAG</scene>, <scene name='pdbligand=SO4:'>SO4</scene>, <scene name='pdbligand=CL:'>CL</scene>, <scene name='pdbligand=DEP:'>DEP</scene>, <scene name='pdbligand=S:'>S</scene> and <scene name='pdbligand=GOL:'>GOL</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1XLW OCA].
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1XLW is a [[Single protein]] structure of 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=1XLW OCA].
==Reference==
==Reference==
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Role of water in aging of human butyrylcholinesterase inhibited by echothiophate: the crystal structure suggests two alternative mechanisms of aging., Nachon F, Asojo OA, Borgstahl GE, Masson P, Lockridge O, Biochemistry. 2005 Feb 1;44(4):1154-62. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15667209 15667209]
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Role of water in aging of human butyrylcholinesterase inhibited by echothiophate: the crystal structure suggests two alternative mechanisms of aging., Nachon F, Asojo OA, Borgstahl GE, Masson P, Lockridge O, Biochemistry. 2005 Feb 1;44(4):1154-62. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/15667209 15667209]
[[Category: Cholinesterase]]
[[Category: Cholinesterase]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: cholinesterase; bche]]
[[Category: cholinesterase; bche]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:56:11 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 15:11:33 2008''

Revision as of 13:11, 20 March 2008

Image:1xlw.gif


PDB ID 1xlw

Drag the structure with the mouse to rotate
, resolution 2.10Å
Ligands: , , , , and
Activity: Cholinesterase, with EC number 3.1.1.8
Coordinates: save as pdb, mmCIF, xml



Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate


Contents

Overview

Organophosphorus poisons (OP) bind covalently to the active-site serine of cholinesterases. The inhibited enzyme can usually be reactivated with powerful nucleophiles such as oximes. However, the covalently bound OP can undergo a suicide reaction (termed aging) yielding nonreactivatable enzyme. In human butyrylcholinesterase (hBChE), aging involves the residues His438 and Glu197 that are proximal to the active-site serine (Ser198). The mechanism of aging is known in detail for the nerve gases soman, sarin, and tabun as well as the pesticide metabolite isomalathion. Aging of soman- and sarin-inhibited acetylcholinesterase occurs by C-O bond cleavage, whereas that of tabun- and isomalathion-inhibited acetylcholinesterase occurs by P-N and P-S bond cleavage, respectively. In this work, the crystal structures of hBChE inhibited by the ophthalmic reagents echothiophate (nonaged and aged) and diisopropylfluorophosphate (aged) were solved and refined to 2.1, 2.25, and 2.2 A resolution, respectively. No appreciable shift in the position of the catalytic triad histidine was observed between the aged and nonaged conjugates of hBChE. This absence of shift contrasts with the aged and nonaged crystal structures of Torpedo californica acetylcholinesterase inhibited by the nerve agent VX. The nonaged hBChE structure shows one water molecule interacting with Glu197 and the catalytic triad histidine (His438). Interestingly, this water molecule is ideally positioned to promote aging by two mechanisms: breaking either a C-O bond or a P-O bond. Pesticides and certain stereoisomers of nerve agents are expected to undergo aging by breaking the P-O bond.

Disease

Known diseases associated with this structure: Apnea, postanesthetic OMIM:[177400]

About this Structure

1XLW is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Role of water in aging of human butyrylcholinesterase inhibited by echothiophate: the crystal structure suggests two alternative mechanisms of aging., Nachon F, Asojo OA, Borgstahl GE, Masson P, Lockridge O, Biochemistry. 2005 Feb 1;44(4):1154-62. PMID:15667209

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