Structure of PDB 5afn Chain B Binding Site BS03

Receptor Information
>5afn Chain B (length=207) Species: 6523,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVD
VVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEV
LTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHS
RELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVT
FRKKGRS
Ligand information
Ligand IDOJD
InChIInChI=1S/C12H15NO/c14-12-8-11(9-13-12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)/t11-/m1/s1
InChIKeyHSOKCKRDVRKPGT-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1C[C@@H](CCc2ccccc2)CN1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@@H]2CC(=O)NC2
CACTVS 3.385O=C1C[CH](CCc2ccccc2)CN1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC2CC(=O)NC2
ACDLabs 12.01O=C2NCC(CCc1ccccc1)C2
FormulaC12 H15 N O
Name(4R)-4-(2-phenylethyl)pyrrolidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain5afn Chain B Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afn Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Resolution2.149 Å
Binding residue
(original residue number in PDB)		M56 P86 L88 A90 P97 Q121 F142
Binding residue
(residue number reindexed from 1)		M57 P87 L89 A91 P98 Q122 F143
Annotation score1
Binding affinityMOAD: ic50=34uM
PDBbind-CN: -logKd/Ki=4.47,IC50=34uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5afn, PDBe:5afn, PDBj:5afn
PDBsum5afn
PubMed25918415
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7);
P58154|ACHP_LYMST Acetylcholine-binding protein

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