Structure of PDB 3u92 Chain A Binding Site BS01

Receptor Information
>3u92 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 chain3u92 Chain A Residue 258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u92 Zinc Potentiates GluK3 Glutamate Receptor Function by Stabilizing the Ligand Binding Domain Dimer Interface.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E13 Y61 P88 T90 R95 G140 A141 T142 E189
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=32.8nM
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:3u92, PDBe:3u92, PDBj:3u92
PDBsum3u92
PubMed23141068
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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