Structure of PDB 5obg Chain E Binding Site BS01

Receptor Information
>5obg Chain E (length=212) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFFLQDIVKVDSSTNEVDL
VYYERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAASSTRPVQVL
SPQIAVVTHDGSVMFSPAQRLSFMCDPTGVDSEEGVTCAVKFESWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYKGTGEPYIDVNLVV
KFRERRAGNGFF
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 chain5obg Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5obg Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S163 W164 V165 Y166 Y205 E210 Y212
Binding residue
(residue number reindexed from 1)		S144 W145 V146 Y147 Y186 E191 Y193
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:5obg, PDBe:5obg, PDBj:5obg
PDBsum5obg
PubMed31709057
UniProtQ8WSF8

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