Structure of PDB 1xhy Chain A Binding Site BS01

Receptor Information
>1xhy Chain A (length=259) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAFLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGECG
Ligand information
Ligand IDKAI
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
InChIKeyVLSMHEGGTFMBBZ-OOZYFLPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=C)C1CNC(C1CC(=O)O)C(=O)O
CACTVS 3.341CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C1NCC(\C(=C)C)C1CC(=O)O
OpenEye OEToolkits 1.5.0CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
CACTVS 3.341CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
FormulaC10 H15 N O4
Name3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE;
KAINATE
ChEMBLCHEMBL275040
DrugBank
ZINCZINC000003995575
PDB chain1xhy Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xhy Tyr702 Is an Important Determinant of Agonist Binding and Domain Closure of the Ligand-Binding Core of GluR2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y58 P86 T88 R93 G138 S139 T140 E190
Binding residue
(residue number reindexed from 1)		Y58 P86 T88 R93 G138 S139 T140 E190
Annotation score1
Binding affinityMOAD: Ki=624nM
PDBbind-CN: -logKd/Ki=6.18,Ki=662nM
BindingDB: EC50=380000nM,Ki=3690nM
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:1xhy, PDBe:1xhy, PDBj:1xhy
PDBsum1xhy
PubMed15591246
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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