Structure of PDB 5afm Chain A Binding Site BS02

Receptor Information
>5afm 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 ID9Z0
InChIInChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)
InChIKeyUAVIBMSTKCBELE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c([nH]c1C(=O)NCCCO)Br)Br
ACDLabs 12.01O=C(c1cc(Br)c(Br)n1)NCCCO
CACTVS 3.385OCCCNC(=O)c1[nH]c(Br)c(Br)c1
FormulaC8 H10 Br2 N2 O2
Name4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000003883299
PDB chain5afm Chain A Residue 1207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5afm Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		F31 L54 L88 A90 P97 I119 Q121 F142
Binding residue
(residue number reindexed from 1)		F32 L55 L89 A91 P98 I120 Q122 F143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.15,IC50=70uM
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:5afm, PDBe:5afm, PDBj:5afm
PDBsum5afm
PubMed25918415
UniProtP36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7);
P58154|ACHP_LYMST Acetylcholine-binding protein

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