Structure of PDB 1mxu Chain A Binding Site BS02

Receptor Information
>1mxu Chain A (length=258) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGEC
Ligand information
Ligand IDBWD
InChIInChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKeyAEKIJKSVXKWGRJ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O
CACTVS 3.341N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br
ACDLabs 10.04O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O
FormulaC7 H8 Br N3 O4
Name2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
BROMO-WILLARDIINE
ChEMBLCHEMBL333964
DrugBankDB04000
ZINC
PDB chain1mxu Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mxu Probing the Function, Conformational Plasticity, and Dimer-Dimer Contacts of the GluR2 Ligand-Binding Core: Studies of 5-Substituted Willardiines and GluR2 S1S2 in the Crystal
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y61 L90 T91 R96 L138 G141 S142 T143 L192 E193 M196
Binding residue
(residue number reindexed from 1)		Y58 L87 T88 R93 L135 G138 S139 T140 L189 E190 M193
Annotation score1
Binding affinityMOAD: ic50=4uM
PDBbind-CN: -logKd/Ki=5.40,IC50=4.0uM
BindingDB: Ki=61nM
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:1mxu, PDBe:1mxu, PDBj:1mxu
PDBsum1mxu
PubMed12731861
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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