Structure of PDB 3wtj Chain B Binding Site BS01

Receptor Information
>3wtj Chain B (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
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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)		R104 M114
Binding residue
(residue number reindexed from 1)		R105 M115
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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