Structure of PDB 2y54 Chain B Binding Site BS02

Receptor Information
>2y54 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 IDV63
InChIInChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13+
InChIKeyAZHSHGVBEAPALY-ITGUQSILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3
CACTVS 3.352O=C(OC1C[C@H]2CC[C@@H](C1)N2)c3ccccc3
CACTVS 3.352O=C(OC1C[CH]2CC[CH](C1)N2)c3ccccc3
FormulaC14 H17 N O2
Name[(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
ChEMBLCHEMBL1947049
DrugBank
ZINCZINC000101644892
PDB chain2y54 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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PDB2y54 Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
Resolution3.65 Å
Binding residue
(original residue number in PDB)		W145 C188 Y193
Binding residue
(residue number reindexed from 1)		W145 C188 Y193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Kd=20uM
BindingDB: Ki=5011.87nM
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:2y54, PDBe:2y54, PDBj:2y54
PDBsum2y54
PubMed21322593
UniProtQ8WSF8

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