Structure of PDB 5afk Chain B Binding Site BS03

Receptor Information
>5afk Chain B (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 ID5VU
InChIInChI=1S/C11H12F2N2O/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyCPBDOIXLUULXND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)F)NC(=O)N2CCCC2
CACTVS 3.385Fc1ccc(NC(=O)N2CCCC2)c(F)c1
ACDLabs 12.01O=C(Nc1ccc(F)cc1F)N2CCCC2
FormulaC11 H12 F2 N2 O
NameN-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000006740973
PDB chain5afk Chain B Residue 1207 [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)		Q3 L6 Y7 V11 V76 S77 V78 S82
Binding residue
(residue number reindexed from 1)		Q4 L7 Y8 V12 V77 S78 V79 S83
Annotation score1
Binding affinityMOAD: ic50=132uM
PDBbind-CN: -logKd/Ki=3.88,IC50=132uM
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: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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