Structure of PDB 1gr2 Chain A Binding Site BS01

Receptor Information
>1gr2 Chain A (length=250) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIV
GDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPF
MSLGISIMIKESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTY
MRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKV
GGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC
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 chain1gr2 Chain A Residue 999 [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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PDB1gr2 Structure of a glutamate-receptor ligand-binding core in complex with kainate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E25 Y73 P101 T103 R108 L154 S158 T159 E209 M212
Binding residue
(residue number reindexed from 1)		E10 Y55 P83 T85 R90 L127 S131 T132 E182 M185
Annotation score1
Binding affinityBindingDB: 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:1gr2, PDBe:1gr2, PDBj:1gr2
PDBsum1gr2
PubMed9804426
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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