Structure of PDB 2xxy Chain A Binding Site BS01

Receptor Information
>2xxy Chain A (length=248) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIR
LVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSK
PFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKIST
YDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCN
LTQIGGLIDSKGYGVGTPMGSPYRKKITIAILQLQEEGKLHMMKEKWW
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 chain2xxy Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xxy Conformational Flexibility of the Ligand-Binding Domain Dimer in Kainate Receptor Gating and Desensitization
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E440 Y488 P516 A518 R523 G688 A689 T690 E738
Binding residue
(residue number reindexed from 1)		E9 Y57 P85 A87 R92 G137 A138 T139 E187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Kd=12.9nM
BindingDB: Ki=12.7nM,Kd=39nM,EC50=1800nM
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:2xxy, PDBe:2xxy, PDBj:2xxy
PDBsum2xxy
PubMed21414913
UniProtP42260|GRIK2_RAT Glutamate receptor ionotropic, kainate 2 (Gene Name=Grik2)

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