Structure of PDB 3ijo Chain E Binding Site BS01

Receptor Information
>3ijo Chain E (length=258) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNK
WWYDKGEC
Ligand information
Ligand IDB4D
InChIInChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1
InChIKeyVGLGVJVUHYTIIU-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
OpenEye OEToolkits 1.7.0C=CCSC[C@H]1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
CACTVS 3.352N[S](=O)(=O)c1cc2c(N[C@H](CSCC=C)N[S]2(=O)=O)cc1Cl
CACTVS 3.352N[S](=O)(=O)c1cc2c(N[CH](CSCC=C)N[S]2(=O)=O)cc1Cl
ACDLabs 11.02O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N
FormulaC11 H14 Cl N3 O4 S3
Name(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
ChEMBL
DrugBank
ZINCZINC000002037169
PDB chain3ijo Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ijo Probing the allosteric modulator binding site of GluR2 with thiazide derivatives
Resolution2.003 Å
Binding residue
(original residue number in PDB)		I92 S217
Binding residue
(residue number reindexed from 1)		I89 S214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3ijo, PDBe:3ijo, PDBj:3ijo
PDBsum3ijo
PubMed19673491
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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