Structure of PDB 5kxi Chain D Binding Site BS01

Receptor Information
>5kxi Chain D (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMM
TTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDF
AVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWT
YDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDI
TYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLL
SLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHR
SPRTHTMPTWVRRVFLDIVPRLLLERSVKEDWKYVAMVIDRIFLWMFIIV
CLLGTVGLFLPPW
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 chain5kxi Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kxi X-ray structure of the human alpha 4 beta 2 nicotinic receptor.
Resolution3.941 Å
Binding residue
(original residue number in PDB)		Y100 W156 T157 Y204
Binding residue
(residue number reindexed from 1)		Y93 W149 T150 Y197
Annotation score1
Binding affinityBindingDB: Ki=2nM,IC50=430nM,EC50=2400nM
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:0022848 acetylcholine-gated monoatomic cation-selective channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045211 postsynaptic membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:5kxi, PDBe:5kxi, PDBj:5kxi
PDBsum5kxi
PubMed27698419
UniProtP43681|ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 (Gene Name=CHRNA4)

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