Structure of PDB 4afh Chain A Binding Site BS01

Receptor Information
>4afh Chain A (length=213) Species: 283909 (Capitella teleta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQ
RGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIK
LFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQF
GSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESA
YVEMKYLLALRSE
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 A Residue 1216 [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)		F102 F150 G151 S152 W153 Y194 C196 C197 Y201
Binding residue
(residue number reindexed from 1)		F102 F150 G151 S152 W153 Y194 C196 C197 Y201
Annotation score1
Binding affinityMOAD: Ki=0.29nM
PDBbind-CN: -logKd/Ki=9.54,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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