Structure of PDB 3wtj Chain A Binding Site BS01

Receptor Information
>3wtj 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]
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVD
VVFWQQTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLT
PQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSRE
ISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSL
NFRKKGRS
Ligand information
Ligand IDTH4
InChIInChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
InChIKeyHOKKPVIRMVDYPB-UVTDQMKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCSC2=NC#N)Cl
ACDLabs 10.04Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCS/C2=N\C#N)Cl
CACTVS 3.341Clc1ccc(CN2CCSC2=NC#N)cn1
FormulaC10 H9 Cl N4 S
Name{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
ChEMBLCHEMBL451432
DrugBankDB08620
ZINCZINC000013828082
PDB chain3wtj 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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PDB3wtj 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
Resolution2.24 Å
Binding residue
(original residue number in PDB)		Y89 W143 T144 T184 Y185 C187 C188 Y192
Binding residue
(residue number reindexed from 1)		Y90 W144 T145 T185 Y186 C188 C189 Y193
Annotation score1
Binding affinityMOAD: Kd=0.297uM
PDBbind-CN: -logKd/Ki=6.53,Kd=0.297uM
BindingDB: Ki=220nM
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:3wtj, PDBe:3wtj, PDBj:3wtj
PDBsum3wtj
PubMed25267717
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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