Structure of PDB 3wtl Chain E Binding Site BS01

Receptor Information
>3wtl Chain E (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 IDN1Y
InChIInChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+
InChIKeyALNDHUQPXHHNON-JXMROGBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)C=C1NCCN1Cc2ccc(Cl)nc2
ACDLabs 12.01[O-][N+](=O)/C=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.385[O-][N+](=O)\C=C\1NCCN\1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.7.6c1cc(ncc1CN\2CCN/C2=C\[N+](=O)[O-])Cl
OpenEye OEToolkits 1.7.6c1cc(ncc1CN2CCNC2=C[N+](=O)[O-])Cl
FormulaC10 H11 Cl N4 O2
Name2-chloro-5-{[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl}pyridine
ChEMBLCHEMBL1391421
DrugBank
ZINCZINC000012733297
PDB chain3wtl Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wtl 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
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W53 R104 L112 M114
Binding residue
(residue number reindexed from 1)		W54 R105 L113 M115
Annotation score1
Binding affinityMOAD: Kd=0.092uM
BindingDB: Ki=80nM
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:3wtl, PDBe:3wtl, PDBj:3wtl
PDBsum3wtl
PubMed25267717
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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