Structure of PDB 4wv9 Chain A Binding Site BS01

Receptor Information
>4wv9 Chain A (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 IDMD4
InChIInChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+
InChIKeyIRDLJZVYUZKXLE-QKDCVEJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4)C
ACDLabs 12.01n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4
CACTVS 3.385C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4
CACTVS 3.385C[N+]1(C)[CH]2CC[CH]1CC(C2)n3cc(nn3)c4ccncc4
OpenEye OEToolkits 1.9.2C[N+]1(C2CCC1CC(C2)n3cc(nn3)c4ccncc4)C
FormulaC16 H22 N5
Name(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
ChEMBL
DrugBank
ZINCZINC000263620566
PDB chain4wv9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wv9 Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with click chemistry compound.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y55 M116 I118
Binding residue
(residue number reindexed from 1)		Y54 M115 I117
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:4wv9, PDBe:4wv9, PDBj:4wv9
PDBsum4wv9
PubMed
UniProtQ8WSF8

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