Structure of PDB 2f35 Chain B Binding Site BS01

Receptor Information
>2f35 Chain B (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 IDUBC
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyUUIYULWYHDSXHL-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
CACTVS 3.341N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
CACTVS 3.341N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
FormulaC15 H15 N3 O6
Name(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
ChEMBLCHEMBL372797
DrugBank
ZINCZINC000003996041
PDB chain2f35 Chain B Residue 802 [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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PDB2f35 Crystal structures of the kainate receptor GluR5 ligand binding core dimer with novel GluR5-selective antagonists.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y61 P88 L89 T90 R95 V137 G140 S141 T142
Binding residue
(residue number reindexed from 1)		Y58 P85 L86 T87 R92 V134 G137 S138 T139
Annotation score1
Binding affinityMOAD: Kd=3.94uM
BindingDB: Kd=402nM
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:2f35, PDBe:2f35, PDBj:2f35
PDBsum2f35
PubMed16540562
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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