Structure of PDB 4bdo Chain C Binding Site BS01

Receptor Information
>4bdo Chain C (length=246) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIVTTILEEPYVLFKKSLYGNDRFEGYCIDLLRELSTILGFTYEIRLVE
DGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSAPFM
TLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDK
MWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQ
IGGLIDSKGYGVGTPMGSPYRDKIGIAILQLQEEGKLHMMKEKWWR
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 chain4bdo Chain C Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bdo Correlating Efficacy and Desensitization with Gluk2 Ligand-Binding Domain Movements.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		E440 Y488 P516 L517 A518 R523 G688 A689 T690 E738
Binding residue
(residue number reindexed from 1)		E9 Y54 P82 L83 A84 R89 G134 A135 T136 E184
Annotation score1
Binding affinityBindingDB: 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:4bdo, PDBe:4bdo, PDBj:4bdo
PDBsum4bdo
PubMed23720540
UniProtP42260|GRIK2_RAT Glutamate receptor ionotropic, kainate 2 (Gene Name=Grik2)

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