Structure of PDB 2y57 Chain C Binding Site BS01

Receptor Information
>2y57 Chain C (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)		Y53 Q55 M114 I116
Binding residue
(residue number reindexed from 1)		Y53 Q55 M114 I116
Annotation score1
Binding affinityBindingDB: 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
View graph for
Cellular Component
External links
PDB RCSB:2y57, PDBe:2y57, PDBj:2y57
PDBsum2y57
PubMed21322593
UniProtQ8WSF8

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