Structure of PDB 6ewk Chain A Binding Site BS01

Receptor Information
>6ewk 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 IDRM0
InChIInChI=1S/C15H23N3O3/c19-15-6-5-13(17-14(15)12-16-20)4-2-1-3-7-18-8-10-21-11-9-18/h5-6,12,19-20H,1-4,7-11H2/b16-12+
InChIKeyDHXJJCCCAIXLRS-FOWTUZBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(nc1CCCCCN2CCOCC2)C=NO)O
CACTVS 3.385O\N=C\c1nc(CCCCCN2CCOCC2)ccc1O
OpenEye OEToolkits 2.0.6c1cc(c(nc1CCCCCN2CCOCC2)/C=N/O)O
CACTVS 3.385ON=Cc1nc(CCCCCN2CCOCC2)ccc1O
FormulaC15 H23 N3 O3
Name2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
ChEMBL
DrugBank
ZINC
PDB chain6ewk Chain A Residue 604 [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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PDB6ewk Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		Y70 G118 Y121 W279 F330 F331
Binding residue
(residue number reindexed from 1)		Y67 G115 Y118 W276 F327 F328
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.77,Ki=168uM
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:6ewk, PDBe:6ewk, PDBj:6ewk
PDBsum6ewk
PubMed29672968
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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