Structure of PDB 1e66 Chain A Binding Site BS01

Receptor Information
>1e66 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 IDHUX
InChIInChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
InChIKeyQTPHSDHUHXUYFE-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@@H](C2)C1
CACTVS 3.341CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2
ACDLabs 10.04Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC
CACTVS 3.341CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4nc3C2
OpenEye OEToolkits 1.5.0CCC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)N)C(C2)C1
FormulaC18 H19 Cl N2
Name3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
ChEMBLCHEMBL483716
DrugBankDB04114
ZINCZINC000001663056
PDB chain1e66 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e66 3D Structure of Torpedo Californica Acetylcholinesterase Complexed with Huprine X at 2. 1 A Resolution: Kinetic and Molecular Dynamic Correlates.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W84 G118 G119 Y121 F330 F331 W432 I439 H440
Binding residue
(residue number reindexed from 1)		W81 G115 G116 Y118 F327 F328 W429 I436 H437
Annotation score1
Binding affinityMOAD: Ki=0.13nM
PDBbind-CN: -logKd/Ki=9.89,Ki=0.13nM
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:1e66, PDBe:1e66, PDBj:1e66
PDBsum1e66
PubMed11863435
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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