Structure of PDB 1eve Chain A Binding Site BS01

Receptor Information
>1eve Chain A (length=534) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPK
KPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWV
PSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVG
AFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESA
GGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRN
LNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFF
PTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISRED
FMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVI
CPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLP
LVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQK
FIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDE20
InChIInChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
InChIKeyADEBPBSSDYVVLD-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4
ACDLabs 10.04O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
CACTVS 3.341COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
CACTVS 3.341COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
FormulaC24 H29 N O3
Name1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE;
E2020
ChEMBLCHEMBL107316
DrugBankDB07701
ZINCZINC000000897251
PDB chain1eve Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eve Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W84 Y121 E199 W279 F330 F331 H440
Binding residue
(residue number reindexed from 1)		W83 Y120 E198 W278 F329 F330 H439
Annotation score1
Binding affinityMOAD: ic50=5.7nM
PDBbind-CN: -logKd/Ki=8.24,IC50=5.7nM
BindingDB: IC50=23nM,Ki=3.3nM
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) G117 G118 G150 S199 A200 A238 F289 F291 E326 H439
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:1eve, PDBe:1eve, PDBj:1eve
PDBsum1eve
PubMed10368299
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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