Structure of PDB 2y57 Chain B Binding Site BS02

Receptor Information
>2y57 Chain B (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
Ligand information
Ligand IDV37
InChIInChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
InChIKeyZVQCTZVWEBSXKK-AERCQKQUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCN2C3CCC2CC(C3)OC(=O)c4ccccc4
CACTVS 3.352O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4
FormulaC22 H25 N O2
Name[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
ChEMBLCHEMBL1947053
DrugBank
ZINCZINC000101644896
PDB chain2y57 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y57 Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y91 K141 G143 S144 W145 Y186 C188 C189 Y193 D195
Binding residue
(residue number reindexed from 1)		Y91 K141 G143 S144 W145 Y186 C188 C189 Y193 D195
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,Kd=0.13uM
BindingDB: Ki=31.62nM
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:0005515 protein binding
GO:0042802 identical protein binding
GO:0046872 metal ion 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:2y57, PDBe:2y57, PDBj:2y57
PDBsum2y57
PubMed21322593
UniProtQ8WSF8

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