Structure of PDB 5afl Chain E Binding Site BS03

Receptor Information
>5afl Chain E (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 IDFHV
InChIInChI=1S/C12H16N2O/c1-10-5-4-6-11(9-10)13-12(15)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,15)
InChIKeyGBAXIZXGDZHLTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(ccc1)C)N2CCCC2
OpenEye OEToolkits 1.7.6Cc1cccc(c1)NC(=O)N2CCCC2
CACTVS 3.385Cc1cccc(NC(=O)N2CCCC2)c1
FormulaC12 H16 N2 O
NameN-(3-METHYLPHENYL)PYRROLIDINE-1-CARBOXAMIDE
ChEMBLCHEMBL1445271
DrugBank
ZINCZINC000004840665
PDB chain5afl Chain E Residue 1207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afl Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Resolution2.385 Å
Binding residue
(original residue number in PDB)		Q3 Y7 L10 Y14 V76 V78 S82
Binding residue
(residue number reindexed from 1)		Q4 Y8 L11 Y15 V77 V79 S83
Annotation score1
Binding affinityMOAD: ic50=398uM
PDBbind-CN: -logKd/Ki=3.40,IC50=398uM
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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Biological Process
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Cellular Component
External links
PDB RCSB:5afl, PDBe:5afl, PDBj:5afl
PDBsum5afl
PubMed25918415
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7);
P58154|ACHP_LYMST Acetylcholine-binding protein

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