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Structure of PDB 8bst Chain C Binding Site BS02

Receptor Information
>8bst Chain C (length=242) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEI
RLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITAVREKAIDFSK
PFMTLGVSILYRDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMW
AFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGG
LIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWW
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 chain8bst Chain C Residue 908 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bst Small molecule positive allosteric modulation of homomeric kainate receptors GluK1-3: Development of screening assays and insight into GluK3 structure
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y491 P518 T520 R525 A691 T692 N722 E739
Binding residue
(residue number reindexed from 1)		Y58 P85 T87 R92 A133 T134 N164 E181
Annotation score1
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:8bst, PDBe:8bst, PDBj:8bst
PDBsum8bst
PubMed38145505
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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