Structure of PDB 4dbm Chain C Binding Site BS01

Receptor Information
>4dbm Chain C (length=206) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLHSQANLMRLKSDLFNYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVD
LVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQV
LSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSG
FEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLV
VKFRER
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 C Residue 300 [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)		Y93 W147 V148 Y188 C190 C191 Y195
Binding residue
(residue number reindexed from 1)		Y92 W146 V147 Y187 C189 C190 Y194
Annotation score1
Binding affinityMOAD: 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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