Structure of PDB 3h03 Chain A Binding Site BS01

Receptor Information
>3h03 Chain A (length=257) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLT
IVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSK
PFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAV
FDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRK
PCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKW
WYDKGEC
Ligand information
Ligand IDUBP
InChIInChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyCNWDQZBURPNJRN-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O
CACTVS 3.341N[C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N(C1=O)CCC(=O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N(C1=O)CCC(=O)O)C[C@@H](C(=O)O)N
FormulaC10 H13 N3 O6
Name3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine;
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione
ChEMBLCHEMBL200737
DrugBank
ZINCZINC000013677278
PDB chain3h03 Chain A Residue 801 [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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PDB3h03 Mechanisms of antagonism of the GluR2 AMPA receptor: structure and dynamics of the complex of two willardiine antagonists with the glutamate binding domain.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y61 P89 L90 T91 R96 T174 Y190 L192 E193 M196 Y220
Binding residue
(residue number reindexed from 1)		Y57 P85 L86 T87 R92 T170 Y186 L188 E189 M192 Y216
Annotation score1
Binding affinityMOAD: ic50=135uM
PDBbind-CN: -logKd/Ki=3.87,IC50=135uM
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
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Cellular Component
External links
PDB RCSB:3h03, PDBe:3h03, PDBj:3h03
PDBsum3h03
PubMed19284741
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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