Structure of PDB 7pe6 Chain DaD Binding Site BS01

Receptor Information
>7pe6 Chain DaD (length=199) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDV
VFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTP
QLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREI
SVDPTDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKK
Ligand information
Ligand ID7OF
InChIInChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+
InChIKeyDHQKLWKZSFCKTA-YBFXNURJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1CN2C=CC=CC2=NC(=O)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7c1cc(ncc1CN\2C=CC=C/C2=N\C(=O)C(F)(F)F)Cl
CACTVS 3.385FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2
FormulaC13 H9 Cl F3 N3 O
Name(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7pe6 Chain CaC 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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PDB7pe6 Structural Biology-Guided Design, Synthesis, and Biological Evaluation of Novel Insect Nicotinic Acetylcholine Receptor Orthosteric Modulators.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		W53 R55 R104 L112
Binding residue
(residue number reindexed from 1)		W53 R55 R104 L112
Annotation score1
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:7pe6, PDBe:7pe6, PDBj:7pe6
PDBsum7pe6
PubMed34986308
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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