Structure of PDB 4n07 Chain B Binding Site BS04

Receptor Information
>4n07 Chain B (length=260) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKY
KLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVID
FSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSK
IAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIE
QRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLK
NKWWYDKGEC
Ligand information
Ligand ID2J9
InChIInChI=1S/C10H11FN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2
InChIKeyFLTMTBPCYAZIKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc2c(c1)S(=O)(=O)NCN2C3CC3
CACTVS 3.385Fc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)S(=O)(=O)NCN2C3CC3
FormulaC10 H11 F N2 O2 S
Name4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
ChEMBLCHEMBL2441067
DrugBank
ZINCZINC000095921421
PDB chain4n07 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n07 Synthesis, pharmacological and structural characterization, and thermodynamic aspects of GluA2-positive allosteric modulators with a 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide scaffold.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		P105 F106 M107
Binding residue
(residue number reindexed from 1)		P104 F105 M106
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
BindingDB: EC50=900nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:4n07, PDBe:4n07, PDBj:4n07
PDBsum4n07
PubMed24131202
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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