Structure of PDB 6yk4 Chain A Binding Site BS01

Receptor Information
>6yk4 Chain A (length=263) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKL
KNKWWYDKGECGS
Ligand information
Ligand IDCG8
InChIInChI=1S/C10H14N4O4/c1-13-2-5-7(4-13)14(3-6(11)9(16)17)10(18)12-8(5)15/h6H,2-4,11H2,1H3,(H,16,17)(H,12,15,18)/t6-/m0/s1
InChIKeyBJXZWHLUHLDGNK-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CC2=C(C1)C(=O)NC(=O)N2C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.6CN1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6CN1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)N
CACTVS 3.385CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)=O
FormulaC10 H14 N4 O4
Name(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
ChEMBLCHEMBL4075364
DrugBank
ZINC
PDB chain6yk4 Chain A Residue 310 [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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PDB6yk4 Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions.
Resolution0.999 Å
Binding residue
(original residue number in PDB)		Y61 L90 T91 R96 L138 G141 S142 T143 L192 E193
Binding residue
(residue number reindexed from 1)		Y61 L90 T91 R96 L138 G141 S142 T143 L192 E193
Annotation score1
Binding affinityMOAD: Ki=7.89uM
BindingDB: Ki=1990nM
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:6yk4, PDBe:6yk4, PDBj:6yk4
PDBsum6yk4
PubMed32437601
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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