Structure of PDB 3c79 Chain B Binding Site BS01

Receptor Information
>3c79 Chain B (length=212) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSS
TNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSST
RPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGS
WVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYI
DVNLVVKFRERR
Ligand information
Ligand IDIM4
InChIInChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
InChIKeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCNC2=N[N+](=O)[O-])Cl
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCN/C2=N\[N+](=O)[O-])Cl
ACDLabs 10.04[O-][N+](=O)/N=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.341[O-][N+](=O)\N=C\1NCCN\1Cc2ccc(Cl)nc2
FormulaC9 H10 Cl N5 O2
Name(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine;
imidacloprid
ChEMBLCHEMBL406819
DrugBankDB11421
ZINCZINC000004474604
PDB chain3c79 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c79 Atomic interactions of neonicotinoid agonists with AChBP: molecular recognition of the distinctive electronegative pharmacophore.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y93 W147 V148 Y188 C190 Y195
Binding residue
(residue number reindexed from 1)		Y97 W151 V152 Y192 C194 Y199
Annotation score1
Binding affinityMOAD: Kd=63nM
BindingDB: Ki=19nM
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:3c79, PDBe:3c79, PDBj:3c79
PDBsum3c79
PubMed18477694
UniProtQ8WSF8

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