Structure of PDB 6g1w Chain A Binding Site BS01

Receptor Information
>6g1w Chain A (length=530) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSSKWPLFTTKEQKFIDL
NTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDE0Z
InChIInChI=1S/C27H25ClN6O3/c1-37-25-12-17(6-9-24(25)35)15-30-26(36)14-19-16-34(33-32-19)11-10-29-27-20-4-2-3-5-22(20)31-23-13-18(28)7-8-21(23)27/h2-9,12-13,16,35H,10-11,14-15H2,1H3,(H,29,31)(H,30,36)
InChIKeyUQMOCUNKULLJES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCNc3c4ccccc4nc5c3ccc(c5)Cl
CACTVS 3.385COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O
FormulaC27 H25 Cl N6 O3
Name2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6g1w Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g1w Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents for the Treatment of Myasthenia Gravis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W84 G118 Y121 L282 S286 I287 F288 R289 F330 F331 Y334 W432 I439 H440
Binding residue
(residue number reindexed from 1)		W81 G115 Y118 L279 S283 I284 F285 R286 F327 F328 Y331 W429 I436 H437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.14,IC50=7.18nM
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:6g1w, PDBe:6g1w, PDBj:6g1w
PDBsum6g1w
PubMed29534488
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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