Structure of PDB 1mqj Chain A Binding Site BS02

Receptor Information
>1mqj Chain A (length=260) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKN
KWWYDKGECG
Ligand information
Ligand IDHWD
InChIInChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKeyFACUYWPMDKTVFU-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CN1C=CC(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CN1C=CC(=O)NC1=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)CC(C(=O)O)N
CACTVS 3.341N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O
FormulaC7 H9 N3 O4
Name2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
WILLARDIINE
ChEMBLCHEMBL122005
DrugBank
ZINCZINC000000901774
PDB chain1mqj Chain A Residue 301 [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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PDB1mqj Structural basis for partial agonist action at ionotropic glutamate receptors
Resolution1.65 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)		Y59 L88 T89 R94 L136 G139 S140 T141 L190 E191 M194
Annotation score1
Binding affinityMOAD: ic50=4.76uM
PDBbind-CN: -logKd/Ki=5.32,IC50=4.76uM
BindingDB: Ki=1220nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:1mqj, PDBe:1mqj, PDBj:1mqj
PDBsum1mqj
PubMed12872125
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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