Structure of PDB 8v80 Chain A Binding Site BS04

Receptor Information
>8v80 Chain A (length=394) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLT
TNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFD
ATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSY
GGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFT
VTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLT
VFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPD
GGKMPKWTRVILLNWCAWFLRMKPDLAKILEEVRYIANRFRCQDESEAVC
SEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDF
Ligand information
Ligand IDYLR
InChIInChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m0/s1
InChIKeySIZWDJIHABLBSP-LRXVAGHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2[C@@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc2N[CH]([CH]3CC=C[CH]3c2c1)c4cccc5ccccc45
CACTVS 3.385N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4cccc5ccccc45
ACDLabs 12.01NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2C3C4CC=CC4c5cc(ccc5N3)S(=O)(=O)N
FormulaC22 H20 N2 O2 S
Name(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8v80 Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8v80 Structural mechanisms of alpha7 nicotinic receptor allosteric modulation and activation
Resolution2.34 Å
Binding residue
(original residue number in PDB)		M253 A271 F274 A275 M278
Binding residue
(residue number reindexed from 1)		M253 A271 F274 A275 M278
Annotation score1
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:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
GO:0046872 metal ion binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0022900 electron transport chain
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space
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:8v80, PDBe:8v80, PDBj:8v80
PDBsum8v80
PubMed38382524
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P36544|ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 (Gene Name=CHRNA7)

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