Structure of PDB 3c84 Chain E Binding Site BS01

Receptor Information
>3c84 Chain E (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLHSQANLMRLKSDLFYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
Ligand information
Ligand IDTH4
InChIInChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
InChIKeyHOKKPVIRMVDYPB-UVTDQMKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCSC2=NC#N)Cl
ACDLabs 10.04Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCS/C2=N\C#N)Cl
CACTVS 3.341Clc1ccc(CN2CCSC2=NC#N)cn1
FormulaC10 H9 Cl N4 S
Name{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
ChEMBLCHEMBL451432
DrugBankDB08620
ZINCZINC000013828082
PDB chain3c84 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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PDB3c84 Atomic interactions of neonicotinoid agonists with AChBP: molecular recognition of the distinctive electronegative pharmacophore.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Y55 M116 I118
Binding residue
(residue number reindexed from 1)		Y53 M114 I116
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,Kd=14nM
BindingDB: Ki=3.9nM
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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Cellular Component
External links
PDB RCSB:3c84, PDBe:3c84, PDBj:3c84
PDBsum3c84
PubMed18477694
UniProtQ8WSF8

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