Structure of PDB 3wtn Chain A Binding Site BS01

Receptor Information
>3wtn Chain A (length=208) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNE
VDVVFWQQTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEV
LTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHS
REISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEV
SLNFRKKG
Ligand information
Ligand IDN2Y
InChIInChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)
InChIKeyUEQZFAGVRGWPDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN2CCNC2=N)cn1
OpenEye OEToolkits 1.7.6[H]/N=C\1/NCCN1Cc2ccc(nc2)Cl
ACDLabs 12.01Clc1ncc(cc1)CN2C(=[N@H])NCC2
OpenEye OEToolkits 1.7.6c1cc(ncc1CN2CCNC2=N)Cl
FormulaC9 H11 Cl N4
Name(2Z)-1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-imine
ChEMBLCHEMBL309804
DrugBank
ZINCZINC000013474371
PDB chain3wtn Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wtn Studies on an acetylcholine binding protein identify a basic residue in loop G on the beta 1 strand as a new structural determinant of neonicotinoid actions
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Y89 W143 Y192
Binding residue
(residue number reindexed from 1)		Y92 W146 Y195
Annotation score1
Binding affinityMOAD: Kd=0.091uM
PDBbind-CN: -logKd/Ki=7.04,Kd=0.091uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0050877 nervous system process
GO:0060078 regulation of postsynaptic membrane potential
GO:0060079 excitatory postsynaptic potential
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0043005 neuron projection
GO:0043083 synaptic cleft
GO:0045202 synapse
GO:0098794 postsynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wtn, PDBe:3wtn, PDBj:3wtn
PDBsum3wtn
PubMed25267717
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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