Structure of PDB 4dbm Chain E Binding Site BS01

Receptor Information
>4dbm Chain E (length=209) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLHSQANLMRLKSDLFNRSMYPGPTKDDPLTVTLGFTLQDIVKADSSTN
EVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRP
VQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWV
YSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDV
NLVVKFRER
Ligand information
Ligand ID0J0
InChIInChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+
InChIKeyYGBMUEMPFNRGJC-NNZMDNLPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15
ACDLabs 12.01O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]5CC[C@@H](C4)[N+]5(C)C
CACTVS 3.370CN1C(=O)C=C(OCc2cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccccc15
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4CC5CCC(C4)[N+]5(C)C
FormulaC22 H28 N5 O2
Name(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
ChEMBL
DrugBank
ZINCZINC000100597360
PDB chain4dbm Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dbm Generation of candidate ligands for nicotinic acetylcholine receptors via in situ click chemistry with a soluble acetylcholine binding protein template.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q57 V108 M116 I118
Binding residue
(residue number reindexed from 1)		Q59 V110 M118 I120
Annotation score1
Binding affinityMOAD: Kd=24nM
PDBbind-CN: -logKd/Ki=7.62,Kd=24nM
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:4dbm, PDBe:4dbm, PDBj:4dbm
PDBsum4dbm
PubMed22394239
UniProtQ8WSF8

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