Structure of PDB 5o87 Chain A Binding Site BS01

Receptor Information
>5o87 Chain A (length=206) 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
KFRERR
Ligand information
Ligand IDNCT
InChIInChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChIKeySNICXCGAKADSCV-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCC[C@H]1c2cccnc2
ACDLabs 10.04n1cc(ccc1)C2N(C)CCC2
CACTVS 3.341CN1CCC[C@H]1c2cccnc2
OpenEye OEToolkits 1.5.0CN1CCCC1c2cccnc2
CACTVS 3.341CN1CCC[CH]1c2cccnc2
FormulaC10 H14 N2
Name(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE;
(S)-(-)-NICOTINE;
3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE
ChEMBLCHEMBL3
DrugBankDB00184
ZINCZINC000000391812
PDB chain5o87 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o87 Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y110 W164 V165 C207 Y212
Binding residue
(residue number reindexed from 1)		Y91 W145 V146 C188 Y193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.61,Kd=245nM
BindingDB: Ki=598nM
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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Cellular Component
External links
PDB RCSB:5o87, PDBe:5o87, PDBj:5o87
PDBsum5o87
PubMed31709057
UniProtQ8WSF8

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