Structure of PDB 5brx Chain C Binding Site BS01

Receptor Information
>5brx Chain C (length=209) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTN
EVDLVYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRP
VQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWV
YSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDV
NLVVKFRER
Ligand information
Ligand IDTI4
InChIInChI=1S/C14H18N2/c1-2-12(7-15-3-1)14-13-5-10-4-11(6-13)9-16(14)8-10/h1-3,7,10-11,13-14H,4-6,8-9H2/t10-,11+,13-,14-/m0/s1
InChIKeyINDYXBQOPZTSTJ-XCCSTKFXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1[CH]2CC3C[CH]1CN(C2)[CH]3c4cccnc4
CACTVS 3.385C1[C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4
ACDLabs 12.01c1cc(cnc1)C2N3CC4CC2CC(C3)C4
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2C3CC4CC(C3)CN2C4
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H]2C3C[C@H]4C[C@@H](C3)CN2C4
FormulaC14 H18 N2
Name(2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane
ChEMBL
DrugBank
ZINCZINC000263620559
PDB chain5brx Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5brx Comparisons of Binding Affinities for Neuronal Nicotinic Receptors (NNRs) and AChBPs
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W55 I118
Binding residue
(residue number reindexed from 1)		W57 I120
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:5brx, PDBe:5brx, PDBj:5brx
PDBsum5brx
PubMed
UniProtQ8WSF8

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