Structure of PDB 5oal Chain E Binding Site BS01

Receptor Information
>5oal Chain E (length=204) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFFLQDIVKVDSSTNEVDL
VYYERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAASSTRPVQVL
SPQIAVVTHDGSVMFSPAQRLSFMCDPTGVDSEEGVTCAVKFESWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRE
Ligand information
Ligand IDSY9
InChIInChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
InChIKeyQMGVPVSNSZLJIA-FVWCLLPLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
CACTVS 3.352O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
CACTVS 3.352O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[CH]2[CH]5N1c7ccccc67
FormulaC21 H22 N2 O2
NameSTRYCHNINE
ChEMBLCHEMBL227934
DrugBankDB15954
ZINCZINC000000119434
PDB chain5oal Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oal Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y72 R74 S135
Binding residue
(residue number reindexed from 1)		Y53 R55 S116
Annotation score1
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5oal, PDBe:5oal, PDBj:5oal
PDBsum5oal
PubMed31709057
UniProtQ8WSF8

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