Structure of PDB 4b5d Chain B Binding Site BS01

Receptor Information
>4b5d Chain B (length=211) 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
VEMKYLLALRS
Ligand information
Ligand IDSW4
InChIInChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
InChIKeyFQIJPHXWIONJLF-JKOKRWQUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cncc1OCC2CCN2)C3CC3CCO
OpenEye OEToolkits 1.9.2c1c(cncc1OC[C@@H]2CCN2)[C@H]3C[C@@H]3CCO
CACTVS 3.385OCC[CH]1C[CH]1c2cncc(OC[CH]3CCN3)c2
CACTVS 3.385OCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN3)c2
ACDLabs 12.01n2cc(OCC1NCC1)cc(c2)C3CC3CCO
FormulaC14 H20 N2 O2
Name2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol
ChEMBLCHEMBL2024087
DrugBank
ZINCZINC000068203255
PDB chain4b5d Chain A Residue 1213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b5d Insights Into the Structural Determinants Required for High- Affinity Binding of Chiral Cyclopropane-Containing Ligands to Alpha4Beta2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands.
Resolution2.195 Å
Binding residue
(original residue number in PDB)		I118 I128
Binding residue
(residue number reindexed from 1)		I117 I127
Annotation score1
Binding affinityMOAD: Ki=12.8nM
PDBbind-CN: -logKd/Ki=7.89,Ki=12.8nM
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:4b5d, PDBe:4b5d, PDBj:4b5d
PDBsum4b5d
PubMed22928944
UniProtI6L8L2

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