Structure of PDB 5afj Chain B Binding Site BS04

Receptor Information
>5afj 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 ID42R
InChIInChI=1S/C13H14BrNO2/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9/h3-7,17H,8H2,1-2H3/t13-/m0/s1
InChIKeyMVIALCCOVDELCS-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O
CACTVS 3.385CN1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2
ACDLabs 12.01Brc2ccc(C1=CC(=O)C(O)(C)CN1C)cc2
OpenEye OEToolkits 1.7.6CC1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O
CACTVS 3.385CN1C[C](C)(O)C(=O)C=C1c2ccc(Br)cc2
FormulaC13 H14 Br N O2
Name(3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5afj Chain B Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afj Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y91 N92 K141 Y184
Binding residue
(residue number reindexed from 1)		Y92 N93 K142 Y185
Annotation score1
Binding affinityMOAD: ic50=42uM
PDBbind-CN: -logKd/Ki=4.38,IC50=42uM
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:5afj, PDBe:5afj, PDBj:5afj
PDBsum5afj
PubMed25918415
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7);
P58154|ACHP_LYMST Acetylcholine-binding protein

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