Structure of PDB 4afg Chain A Binding Site BS01

Receptor Information
>4afg Chain A (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 IDQMR
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)C4CC3CNC4
ACDLabs 12.01n1c2cc3c(cc2ncc1)C4CNCC3C4
CACTVS 3.370C1NC[CH]2C[CH]1c3cc4nccnc4cc23
CACTVS 3.370C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4
FormulaC13 H13 N3
NameVARENICLINE
ChEMBLCHEMBL1076903
DrugBank
ZINCZINC000001481833
PDB chain4afg Chain A Residue 1214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4afg Molecular Actions of Smoking Cessation Drugs at Alpha4Beta2 Nicotinic Receptors Defined in Crystal Structures of a Homologous Binding Protein.
Resolution2.001 Å
Binding residue
(original residue number in PDB)		W153 V154 Y194 C197 Y201
Binding residue
(residue number reindexed from 1)		W152 V153 Y193 C196 Y200
Annotation score1
Binding affinityMOAD: Ki=5nM
PDBbind-CN: -logKd/Ki=8.30,Ki=5nM
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:4afg, PDBe:4afg, PDBj:4afg
PDBsum4afg
PubMed22619328
UniProtI6L8L2

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