Structure of PDB 4afh Chain E Binding Site BS01

Receptor Information
>4afh Chain E (length=212) Species: 283909 (Capitella teleta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQR
GMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIKL
FNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQFG
SWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESAY
VEMKYLLALRSE
Ligand information
Ligand IDL0B
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyMXYUKLILVYORSK-HBMCJLEFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3
OpenEye OEToolkits 1.7.6CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O
ACDLabs 12.01O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
OpenEye OEToolkits 1.7.6CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
CACTVS 3.370CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
FormulaC22 H27 N O2
NameAlpha-Lobeline
ChEMBLCHEMBL122270
DrugBankDB05137
ZINCZINC000000001624
PDB chain4afh Chain D Residue 1218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4afh Molecular Actions of Smoking Cessation Drugs at Alpha4Beta2 Nicotinic Receptors Defined in Crystal Structures of a Homologous Binding Protein.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		I118 L126 I128
Binding residue
(residue number reindexed from 1)		I117 L125 I127
Annotation score1
Binding affinityMOAD: Ki=0.29nM
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:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity
GO:0042802 identical protein binding
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0050877 nervous system process
GO:0060078 regulation of postsynaptic membrane potential
GO:0060079 excitatory postsynaptic potential
Cellular Component
GO:0016020 membrane
GO:0043005 neuron projection
GO:0045202 synapse
GO:0098794 postsynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4afh, PDBe:4afh, PDBj:4afh
PDBsum4afh
PubMed22619328
UniProtI6L8L2

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