Structure of PDB 5fjv Chain D Binding Site BS02

Receptor Information
>5fjv Chain D (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDRLFKHLFRGYNRWARPVPNTSDVVIVRFGLSIAQLIDVDEKNQMMTTN
VWLKQEWSDYKLRWNPTDFGNITSLRVPSEMIWIPDIVLYNNADGEFAVT
HMTKAHLFSTGTVHWVPPAIYKSSCSIDVTFDQQNCKMKFGSWTYDKAKI
DLEQMEQTVDLKDYWESGEWAIVNATGTYNSKKYDCCAEIYPDVTYAFVI
RRLP
Ligand information
Ligand IDEPJ
InChIInChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
InChIKeyNLPRAJRHRHZCQQ-IVZWLZJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3
ACDLabs 10.04Clc1ncc(cc1)C3CC2NC3CC2
OpenEye OEToolkits 1.5.0c1cc(ncc1C2CC3CCC2N3)Cl
CACTVS 3.341Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3
OpenEye OEToolkits 1.5.0c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl
FormulaC11 H13 Cl N2
NameEPIBATIDINE;
(2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE
ChEMBLCHEMBL298826
DrugBankDB07720
ZINCZINC000000402872
PDB chain5fjv Chain D Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fjv Crystal Structure of a Human Neuronal Nachr Extracellular Domain in Pentameric Assembly: Ligand-Bound Alpah2 Homopentamer.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y122 W178 T179 Y219 C222 Y226
Binding residue
(residue number reindexed from 1)		Y90 W143 T144 Y184 C187 Y191
Annotation score1
Binding affinityBindingDB: Ki=10.2nM
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:5fjv, PDBe:5fjv, PDBj:5fjv
PDBsum5fjv
PubMed27493220
UniProtQ15822|ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 (Gene Name=CHRNA2)

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