Structure of PDB 2w6c Chain X Binding Site BS01

Receptor Information
>2w6c Chain X (length=528) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNT
EPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDBM4
InChIInChI=1S/C37H58N2O2/c1-3-36(32-18-16-20-34(40)28-32)22-10-14-26-38(30-36)24-12-8-6-5-7-9-13-25-39-27-15-11-23-37(4-2,31-39)33-19-17-21-35(41)29-33/h16-21,28-29,40-41H,3-15,22-27,30-31H2,1-2H3/t36-,37+
InChIKeyZZKZUUMHRSWLQQ-JXLNJXQWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C]1(CCCCN(CCCCCCCCCN2CCCC[C](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
CACTVS 3.352CC[C@]1(CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
OpenEye OEToolkits 1.6.1CCC1(CCCCN(C1)CCCCCCCCCN2CCCCC(C2)(CC)c3cccc(c3)O)c4cccc(c4)O
OpenEye OEToolkits 1.6.1CC[C@]1(CCCC[N@](C1)CCCCCCCCC[N@]2CCCC[C@](C2)(CC)c3cccc(c3)O)c4cccc(c4)O
ACDLabs 10.04Oc1cccc(c1)C2(CC)CCCCN(C2)CCCCCCCCCN4CCCCC(c3cccc(O)c3)(CC)C4
FormulaC37 H58 N2 O2
Name3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
ChEMBL
DrugBank
ZINCZINC000038995991
PDB chain2w6c Chain X Residue 601 [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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PDB2w6c The Crystal Structure of a Complex of Acetylcholinesterase with a Bis-(-)-Nor-Meptazinol Derivative Reveals Disruption of the Catalytic Triad.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		W84 G118 Y121 S200 F330 Y334 H440
Binding residue
(residue number reindexed from 1)		W81 G115 Y118 S197 F327 Y331 H437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.41,IC50=3.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 S200 A201 H440
Catalytic site (residue number reindexed from 1) G115 G116 S197 A198 H437
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
Biological Process
GO:0001507 acetylcholine catabolic process in synaptic cleft

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w6c, PDBe:2w6c, PDBj:2w6c
PDBsum2w6c
PubMed19326912
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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