Structure of PDB 6pv8 Chain E Binding Site BS01

Receptor Information
>6pv8 Chain E (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIKLQLSLAQLISVNER
EQIMTTNVWLKQEWTDYRLTWNSSRYEGVNILRIPAKRIWLPDIVLYNNA
DGTYEVSVYTNLIVRSNGSVLWLPPAIYKSACKIEVKYFPFDQQNCTLKF
RSWTYDHTEIDMVLMTPTASMDDFTPSGEWDIVALPGRRTVNPQDPSYVD
VTYDFIIKRKPLFYTINLIIPCVLTTLLAILVFYLPSDCGEKMTLCISVL
LALTFFLLLISKIVPPTSLDVPLIGKYLMFTMVLVTFSIVTSVCVLNVHH
RSPSTHTMAPWVKRCFLHKLPTFLFMKRRQDVQEALEGVSFIAQHMKNDD
EDQSVVEDWKYVAMVVDRLFLWVFMFVCVLGTVGLFLP
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)		W59 I113 L121 L123
Binding residue
(residue number reindexed from 1)		W59 I113 L121 L123
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
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
UniProtP30926|ACHB4_HUMAN Neuronal acetylcholine receptor subunit beta-4 (Gene Name=CHRNB4)

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