Structure of PDB 2y58 Chain A Binding Site BS01

Receptor Information
>2y58 Chain A (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 IDV38
InChIInChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24+/m0/s1
InChIKeyUOBMQJGLFUHOEX-KVZQYWQLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4ccccc4)O
CACTVS 3.352C[N+]1(C[CH](O)c2ccccc2)[CH]3CC[CH]1C[CH](C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H](c4ccccc4)O
CACTVS 3.352C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4
FormulaC23 H28 N O3
Name[(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
ChEMBL
DrugBank
ZINCZINC000254120913
PDB chain2y58 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2y58 Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		Y91 W145 Y186 C188 C189 Y193
Binding residue
(residue number reindexed from 1)		Y91 W145 Y186 C188 C189 Y193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.50,Kd=3.16uM
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:2y58, PDBe:2y58, PDBj:2y58
PDBsum2y58
PubMed21322593
UniProtQ8WSF8

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