Structure of PDB 6f28 Chain A Binding Site BS01

Receptor Information
>6f28 Chain A (length=254) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYE
IRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFS
KPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKIS
TFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCN
LTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRG
SGCP
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 chain6f28 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f28 ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E15 Y63 P90 L91 T92 R97 G142 A143 T144 M190 E191 T194 Y217
Binding residue
(residue number reindexed from 1)		E11 Y59 P86 L87 T88 R93 G138 A139 T140 M186 E187 T190 Y213
Annotation score1
Binding affinityMOAD: Ki=2.15uM
PDBbind-CN: -logKd/Ki=5.67,Ki=2.15uM
BindingDB: Ki=2150nM
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:6f28, PDBe:6f28, PDBj:6f28
PDBsum6f28
PubMed29451794
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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