Structure of PDB 6pv8 Chain D Binding Site BS01

Receptor Information
>6pv8 Chain D (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEAEHRLFERLFEDYNEIIRPVANVSDPVIIHFEVSMSQLVKVDEVNQIM
ETNLWLKQIWNDYKLKWNPSDYGGAEFMRVPAQKIWKPDIVLYNNAVGDF
QVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWS
YDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHDIKYNCCEEIYPDI
TYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLL
SLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYR
TPTTHTMPSWVKTVFLNLLPRVMFMTRIKEAIQSVKYIAENMKAQNEAKE
IQDDWKYVAMVIDRIFLWVFTLVCILGTAGLFLQPLM
Ligand information
Ligand IDP1M
InChIInChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11-,12+,13-
InChIKeyUZJWAFOJOSGEKL-CLLJXQQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2CCCC1CC(C2)Nc3ccccc3Br
OpenEye OEToolkits 2.0.7CN1[C@@H]2CCC[C@H]1CC(C2)Nc3ccccc3Br
ACDLabs 12.01C2(CC1CCCC(N1C)C2)Nc3c(Br)cccc3
CACTVS 3.385CN1[C@@H]2CCC[C@H]1C[C@H](C2)Nc3ccccc3Br
CACTVS 3.385CN1[CH]2CCC[CH]1C[CH](C2)Nc3ccccc3Br
FormulaC15 H21 Br N2
Name(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
ChEMBL
DrugBank
ZINC
PDB chain6pv8 Chain D Residue 701 [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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PDB6pv8 Agonist Selectivity and Ion Permeation in the alpha 3 beta 4 Ganglionic Nicotinic Receptor.
Resolution3.87 Å
Binding residue
(original residue number in PDB)		Y93 W149 S150 Y190 C192 C193 Y197
Binding residue
(residue number reindexed from 1)		Y93 W149 S150 Y190 C192 C193 Y197
Annotation score1
Binding affinityBindingDB: Ki=2.6nM
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
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:6pv8, PDBe:6pv8, PDBj:6pv8
PDBsum6pv8
PubMed31488329
UniProtP32297|ACHA3_HUMAN Neuronal acetylcholine receptor subunit alpha-3 (Gene Name=CHRNA3)

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