Structure of PDB 3h06 Chain J Binding Site BS01

Receptor Information
>3h06 Chain J (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 IDVBP
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyXLRLZPOBHPIDFX-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ccc(cc1)CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O
CACTVS 3.341N[CH](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O
FormulaC15 H15 N3 O6
Name4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid;
(S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain3h06 Chain J Residue 804 [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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PDB3h06 Mechanisms of antagonism of the GluR2 AMPA receptor: structure and dynamics of the complex of two willardiine antagonists with the glutamate binding domain.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y61 P89 L90 T91 R96 L138 T143 L192 E193
Binding residue
(residue number reindexed from 1)		Y57 P85 L86 T87 R92 L134 T139 L188 E189
Annotation score1
Binding affinityBindingDB: IC50=290000nM
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:3h06, PDBe:3h06, PDBj:3h06
PDBsum3h06
PubMed19284741
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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