Structure of PDB 1acj Chain A Binding Site BS01

Receptor Information
>1acj Chain A (length=528) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNT
EPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDTHA
InChIInChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
InChIKeyYLJREFDVOIBQDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1c2CCCCc2nc3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)N
ACDLabs 10.04n1c3c(c(c2c1cccc2)N)CCCC3
FormulaC13 H14 N2
NameTACRINE
ChEMBLCHEMBL95
DrugBankDB00382
ZINCZINC000019014866
PDB chain1acj 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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PDB1acj Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W84 G118 E199 F330 W432 H440
Binding residue
(residue number reindexed from 1)		W81 G115 E196 F327 W429 H437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,IC50=8.2nM
BindingDB: IC50=29nM,Ki=40nM
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:1acj, PDBe:1acj, PDBj:1acj
PDBsum1acj
PubMed8415649
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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