Structure of PDB 4x3c Chain A Binding Site BS01

Receptor Information
>4x3c Chain A (length=534) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPK
KPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWV
PSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVG
AFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESA
GGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRN
LNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFF
PTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISRED
FMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVI
CPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLP
LVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQK
FIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDTNH
InChIInChI=1S/C25H30N4O/c30-25(19-10-9-15-26-18-19)28-17-8-2-1-7-16-27-24-20-11-3-5-13-22(20)29-23-14-6-4-12-21(23)24/h3,5,9-11,13,15,18H,1-2,4,6-8,12,14,16-17H2,(H,27,29)(H,28,30)
InChIKeyQMTDQDYAGOQABA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4
ACDLabs 12.01O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC2)c4cccnc4
CACTVS 3.385O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4
FormulaC25 H30 N4 O
NameN-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide;
2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide
ChEMBL
DrugBank
ZINCZINC000212178500
PDB chain4x3c Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x3c TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-NICOTINAMIDE HYBRID INHIBITOR
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y70 D72 Q74 W84 Y121 F330 W432 H440
Binding residue
(residue number reindexed from 1)		Y69 D71 Q73 W83 Y120 F329 W431 H439
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) G117 G118 G150 S199 A200 A238 F289 F291 E326 H439
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:4x3c, PDBe:4x3c, PDBj:4x3c
PDBsum4x3c
PubMed
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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