Structure of PDB 2ojt Chain A Binding Site BS01

Receptor Information
>2ojt Chain A (length=251) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDV
KLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSK
PFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIST
YEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCN
LTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRG
N
Ligand information
Ligand IDUBA
InChIInChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1
InChIKeyZTAZUCRXCRXNSU-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H](C(=O)O)N
CACTVS 3.341CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
CACTVS 3.341CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(scc2)C(=O)O
FormulaC14 H15 N3 O6 S
Name(S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE
ChEMBLCHEMBL373428
DrugBank
ZINCZINC000016052001
PDB chain2ojt Chain A Residue 501 [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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PDB2ojt Structure and mechanism of kainate receptor modulation by anions.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y61 P88 L89 T90 R95 V137 G140 S141 T142 E190 Y216
Binding residue
(residue number reindexed from 1)		Y58 P85 L86 T87 R92 V134 G137 S138 T139 E187 Y213
Annotation score1
Binding affinityBindingDB: Kd=18nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2ojt, PDBe:2ojt, PDBj:2ojt
PDBsum2ojt
PubMed17359918
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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