Structure of PDB 1acl Chain A Binding Site BS01

Receptor Information

>1acl Chain A (length=527) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKP
WSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPS
PRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAF
GFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGG
ASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLN
CNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPT
SLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFM
SGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICP
LMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLV
KELNYTAEEEALSRRIMHYWATFAKTGNPNESKWPLFTTKEQKFIDLNTE
PMKVHQRLRVQMCVFWNQFLPKLLNAT

Ligand information

Ligand ID

DME

InChI

InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

InChIKey

MTCUAOILFDZKCO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
ACDLabs 10.04	C(CCCC[N+](C)(C)C)CCCCC[N+](C)(C)C

Formula

C16 H38 N2

Name

DECAMETHONIUM ION

PDB chain

1acl Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1acl Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	Y70 W84 Y121 W279 F330 F331 H440
Binding residue (residue number reindexed from 1)	Y67 W81 Y118 W276 F327 F328 H437
Annotation score	2

Enzymatic activity

Catalytic site (original residue number in PDB)	G118 G119 G151 S200 A201 A239 F290 F292 E327 H440
Catalytic site (residue number reindexed from 1)	G115 G116 G148 S197 A198 A236 F287 F289 E324 H437
Enzyme Commision number	3.1.1.7: acetylcholinesterase.

Gene Ontology

	Molecular Function
GO:0003990	acetylcholinesterase activity
GO:0004104	cholinesterase activity
GO:0052689	carboxylic ester hydrolase activity

	Biological Process
GO:0001507	acetylcholine catabolic process in synaptic cleft
GO:0006581	acetylcholine catabolic process
GO:0019695	choline metabolic process

	Cellular Component
GO:0005615	extracellular space
GO:0005886	plasma membrane
GO:0043083	synaptic cleft
GO:0045202	synapse
GO:0098552	side of membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:1acl, PDBe:1acl, PDBj:1acl
PDBsum	1acl
PubMed	8415649
UniProt	P04058\|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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