Structure of PDB 5afn Chain A Binding Site BS02

Receptor Information
>5afn Chain A (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 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 A Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 V85 L88 A90 P97 Q121
Binding residue
(residue number reindexed from 1)		M57 V86 L89 A91 P98 Q122
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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

[Back to BioLiP]