Structure of PDB 3ua8 Chain A Binding Site BS01

Receptor Information
>3ua8 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLT
IVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSK
PFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAV
FDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRK
PCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKNKW
WYDKGEC
Ligand information
Ligand ID08W
InChIInChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
InChIKeyHFRCANFHOYZAQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O)N(C3=O)NS(=O)(=O)C
ACDLabs 12.01O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
CACTVS 3.370CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F
FormulaC15 H13 F3 N6 O5 S
NameN-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
ChEMBLCHEMBL1940324
DrugBank
ZINCZINC000073221748
PDB chain3ua8 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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PDB3ua8 6-Amino quinazolinedione sulfonamides as orally active competitive AMPA receptor antagonists.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E13 Y61 P89 L90 T91 R96 T174 E193 M196
Binding residue
(residue number reindexed from 1)		E9 Y57 P85 L86 T87 R92 T170 E189 M192
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
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:3ua8, PDBe:3ua8, PDBj:3ua8
PDBsum3ua8
PubMed22197388
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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