Structure of PDB 5afk Chain C Binding Site BS02

Receptor Information
>5afk Chain C (length=205) Species: 6523,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVD
VVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEV
LTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHS
RELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVT
FRKKG
Ligand information
Ligand IDL0B
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyMXYUKLILVYORSK-HBMCJLEFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3
OpenEye OEToolkits 1.7.6CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O
ACDLabs 12.01O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
OpenEye OEToolkits 1.7.6CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
CACTVS 3.370CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
FormulaC22 H27 N O2
NameAlpha-Lobeline
ChEMBLCHEMBL122270
DrugBankDB05137
ZINCZINC000000001624
PDB chain5afk Chain C Residue 1205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afk Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Resolution2.381 Å
Binding residue
(original residue number in PDB)		Y91 W145 Y184 C186 Y191
Binding residue
(residue number reindexed from 1)		Y92 W146 Y185 C187 Y192
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:0022848 acetylcholine-gated monoatomic cation-selective channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045211 postsynaptic membrane

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Cellular Component
External links
PDB RCSB:5afk, PDBe:5afk, PDBj:5afk
PDBsum5afk
PubMed25918415
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7);
P58154|ACHP_LYMST Acetylcholine-binding protein

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