Structure of PDB 3wth Chain B Binding Site BS01

Receptor Information
>3wth Chain B (length=209) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVD
VVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLT
PQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSRE
ISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSL
NFRKKGRSE
Ligand information
Ligand IDIM4
InChIInChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
InChIKeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCNC2=N[N+](=O)[O-])Cl
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCN/C2=N\[N+](=O)[O-])Cl
ACDLabs 10.04[O-][N+](=O)/N=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.341[O-][N+](=O)\N=C\1NCCN\1Cc2ccc(Cl)nc2
FormulaC9 H10 Cl N5 O2
Name(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine;
imidacloprid
ChEMBLCHEMBL406819
DrugBankDB11421
ZINCZINC000004474604
PDB chain3wth Chain A Residue 301 [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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PDB3wth 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
Resolution2.54 Å
Binding residue
(original residue number in PDB)		W53 R55 A103 R104 L112 M114
Binding residue
(residue number reindexed from 1)		W54 R56 A104 R105 L113 M115
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.29,Kd=0.514uM
BindingDB: Ki=970nM
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:3wth, PDBe:3wth, PDBj:3wth
PDBsum3wth
PubMed25267717
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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