Structure of PDB 3h6u Chain A Binding Site BS02

Receptor Information
>3h6u Chain A (length=262) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKL
KNKWWYDKGECG
Ligand information
Ligand IDNS3
InChIInChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
InChIKeyCUMKMTBOHBENJI-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
ACDLabs 10.04O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](N2)C4CCCC4
CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[CH](N[S]3(=O)=O)C4CCCC4)cc2C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(N2)C4CCCC4
FormulaC18 H28 N4 O4 S2
Name(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
ChEMBL
DrugBankDB08303
ZINCZINC000053683061
PDB chain3h6u Chain A Residue 265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h6u Distinct structural features of cyclothiazide are responsible for effects on peak current amplitude and desensitization kinetics at iGluR2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P105 M107 S108 S242 D248
Binding residue
(residue number reindexed from 1)		P105 M107 S108 S242 D248
Annotation score1
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:3h6u, PDBe:3h6u, PDBj:3h6u
PDBsum3h6u
PubMed19591837
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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