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BioLiP

Structure of PDB 3r7x Chain A Binding Site BS01

Receptor Information
>3r7x Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKN
KWWYDKGEC
Ligand information
Ligand IDQSN
InChIInChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)
InChIKeyCSIKZRHFFDICGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3
ACDLabs 12.01[O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C
FormulaC12 H10 N6 O6 S
NameN-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
ChEMBLCHEMBL1738879
DrugBank
ZINCZINC000035996436
PDB chain3r7x Chain A Residue 264 [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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PDB3r7x Quinazolinedione sulfonamides: A novel class of competitive AMPA receptor antagonists with oral activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E13 Y61 P89 L90 T91 R96 T174
Binding residue
(residue number reindexed from 1)		E11 Y59 P87 L88 T89 R94 T172
Annotation score1
Binding affinityMOAD: ic50=0.082uM
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
View graph for
Cellular Component
External links
PDB RCSB:3r7x, PDBe:3r7x, PDBj:3r7x
PDBsum3r7x
PubMed21531559
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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