Structure of PDB 6g1u Chain A Binding Site BS02

Receptor Information
>6g1u 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 IDE1K
InChIInChI=1S/C14H15ClN2/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)17/h6-8,16H,2-5H2,1H3/p+1
InChIKeyNNLSQYGKFPZYHI-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl
CACTVS 3.385C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13
FormulaC14 H16 Cl N2
Name6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
ChEMBL
DrugBank
ZINC
PDB chain6g1u Chain A Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6g1u Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents for the Treatment of Myasthenia Gravis.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		W84 G117 G118 E199 F330 W432 H440
Binding residue
(residue number reindexed from 1)		W81 G114 G115 E196 F327 W429 H437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.61,IC50=2.45uM
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 S200 A201 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 S197 A198 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:6g1u, PDBe:6g1u, PDBj:6g1u
PDBsum6g1u
PubMed29534488
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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