Structure of PDB 1h23 Chain A Binding Site BS01

Receptor Information
>1h23 Chain A (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 IDE12
InChIInChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKeyVFFGYPZORQBRNM-UIOOFZCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCCCN[CH]3CCCC4=C3C=CC(=O)N4
ACDLabs 10.04O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4
CACTVS 3.341O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
FormulaC30 H46 N4 O2
Name(S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
ChEMBLCHEMBL519154
DrugBank
ZINCZINC000003870445
PDB chain1h23 Chain A Residue 1536 [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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PDB1h23 Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y70 W84 G117 G118 Y121 Y130 E199 W279 I287 F288 F330 F331 Y334 G335
Binding residue
(residue number reindexed from 1)		Y67 W81 G114 G115 Y118 Y127 E196 W276 I284 F285 F327 F328 Y331 G332
Annotation score1
Binding affinityMOAD: Ki=4.5nM
PDBbind-CN: -logKd/Ki=8.35,Ki=4.5nM
BindingDB: Ki=4.5nM,IC50=16.0nM
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:1h23, PDBe:1h23, PDBj:1h23
PDBsum1h23
PubMed12517147
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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