Structure of PDB 5e4j Chain A Binding Site BS01

Receptor Information

>5e4j Chain A (length=532) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFI
DLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT

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

5e4j Chain A Residue 603 [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	5e4j The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex.
Resolution	2.54 Å
Binding residue (original residue number in PDB)	W84 E199 W279 F330 F331 Y334
Binding residue (residue number reindexed from 1)	W81 E196 W276 F327 F328 Y331
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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Biological Process

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Cellular Component

External links

PDB	RCSB:5e4j, PDBe:5e4j, PDBj:5e4j
PDBsum	5e4j
PubMed	26990888
UniProt	P04058\|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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