Structure of PDB 1n0t Chain A Binding Site BS01

Receptor Information
>1n0t Chain A (length=257) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLT
IVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSK
PFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAV
FDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRK
PCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKW
WYDKGEC
Ligand information
Ligand IDAT1
InChIInChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKeyAGSOOCUNMTYPSE-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N
ACDLabs 10.04O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
FormulaC11 H19 N2 O7 P
Name(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
ChEMBLCHEMBL594840
DrugBankDB02347
ZINCZINC000002047684
PDB chain1n0t Chain A Residue 264 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n0t Competitive antagonism of AMPA receptors by ligands of different classes: crystal structure of ATPO bound to the GluR2 ligand-binding core, in comparison with DNQX.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E13 Y61 P89 L90 T91 R96 G141 S142 T143 E193 Y220
Binding residue
(residue number reindexed from 1)		E9 Y57 P85 L86 T87 R92 G137 S138 T139 E189 Y216
Annotation score1
Binding affinityMOAD: ic50=12.2uM
PDBbind-CN: -logKd/Ki=4.91,IC50=12.2uM
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:1n0t, PDBe:1n0t, PDBj:1n0t
PDBsum1n0t
PubMed12519060
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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