Structure of PDB 5ikb Chain A Binding Site BS01

Receptor Information
>5ikb Chain A (length=249) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVVTTILENPYLMLKGNHQDMEGNDRYEGFCVDMLKELAEILRFNYKIR
LVGDGVYGVPEANGTWTGMVGELIARKADLAVAGLTITAEREKVIDFSKP
FMTLGISILYRKGTPIESVDDLADQTAIEYGTIHGGSSMTFFQNSRYQTY
QRMWNYMYSKQPSVFVKSTEEGIARVLNSNYAFLLESTMNEYYRQRNCNL
TQIGGLLDTKGYGIGMPVGSVFRDEFDLAILQLQENNRLEILKRKWWEG
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 chain5ikb Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ikb The Structure of a High-Affinity Kainate Receptor: GluK4 Ligand-Binding Domain Crystallized with Kainate.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y61 G88 T90 R95 I137 G140 S141 S142 E190
Binding residue
(residue number reindexed from 1)		Y57 G84 T86 R91 I133 G136 S137 S138 E186
Annotation score1
Binding affinityMOAD: Kd=1.9nM
PDBbind-CN: -logKd/Ki=8.72,Kd=1.9nM
BindingDB: Ki=4.7nM
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:5ikb, PDBe:5ikb, PDBj:5ikb
PDBsum5ikb
PubMed27524200
UniProtQ01812|GRIK4_RAT Glutamate receptor ionotropic, kainate 4 (Gene Name=Grik4)

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