Structure of PDB 1odc Chain A Binding Site BS01

Receptor Information
>1odc 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 IDA8B
InChIInChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
InChIKeyUNVOAAWEEGAXTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3CCCC4)cccc5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3c4ccccc4nc5c3CCCC5
CACTVS 3.352C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45
FormulaC30 H36 N4
NameN-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE;
TACRINE(8)-4-AMINOQUINOLINE
ChEMBLCHEMBL1082738
DrugBankDB04616
ZINCZINC000012504439
PDB chain1odc Chain A Residue 1538 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1odc Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y70 W84 G118 Y121 E199 W279 F330 W432 H440
Binding residue
(residue number reindexed from 1)		Y67 W81 G115 Y118 E196 W276 F327 W429 H437
Annotation score1
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:1odc, PDBe:1odc, PDBj:1odc
PDBsum1odc
PubMed16942022
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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