Structure of PDB 4e0w Chain A Binding Site BS01

Receptor Information
>4e0w Chain A (length=254) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYE
IRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFS
KPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKIS
TFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCN
LTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRG
SGCP
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 chain4e0w Chain A Residue 301 [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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PDB4e0w Kainate induces various domain closures in AMPA and kainate receptors.
Resolution2.3501 Å
Binding residue
(original residue number in PDB)		E15 Y63 P90 T92 R97 G142 A143 T144 E191
Binding residue
(residue number reindexed from 1)		E11 Y59 P86 T88 R93 G138 A139 T140 E187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.48,Ki=33nM
BindingDB: Ki=32.8nM
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:4e0w, PDBe:4e0w, PDBj:4e0w
PDBsum4e0w
PubMed22425692
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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