Structure of PDB 4w63 Chain A Binding Site BS01

Receptor Information
>4w63 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 IDHTB
InChIInChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
InChIKeyLJASCSHXLYLOCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNCc5oc4ccccc4c5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(o2)CNCCCCCCCNc3c4ccccc4nc5c3CCCC5
CACTVS 3.385C(CCCNCc1oc2ccccc2c1)CCCNc3c4CCCCc4nc5ccccc35
FormulaC29 H35 N3 O
NameN-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
ChEMBLCHEMBL3752467
DrugBank
ZINCZINC000263620703
PDB chain4w63 Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w63 Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W84 G118 G119 Y121 E199 S200 W233 F330 N399 W432 H440
Binding residue
(residue number reindexed from 1)		W83 G117 G118 Y120 E198 S199 W232 F329 N398 W431 H439
Annotation score1
Binding affinityBindingDB: Kd=0.031000nM,Ki=2.2nM
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:4w63, PDBe:4w63, PDBj:4w63
PDBsum4w63
PubMed26632651
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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