Structure of PDB 4qf9 Chain A Binding Site BS01

Receptor Information
>4qf9 Chain A (length=250) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVK
LVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKP
FMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTY
EKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNL
TQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGN
Ligand information
Ligand ID35K
InChIInChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyHOBORVHHDCBXLX-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCC(C(=O)O)N)NC(=O)C(=O)N2
CACTVS 3.385N[C@@H](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC[C@@H](C(=O)O)N)NC(=O)C(=O)N2
FormulaC12 H13 N3 O4
Name(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
ChEMBLCHEMBL5177751
DrugBank
ZINCZINC000263620519
PDB chain4qf9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qf9 Binding Mode of an alpha-Amino Acid-Linked Quinoxaline-2,3-dione Analogue at Glutamate Receptor Subtype GluK1.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		Y16 Y61 P88 L89 T90 R95 T192 S193 Y216
Binding residue
(residue number reindexed from 1)		Y12 Y57 P84 L85 T86 R91 T188 S189 Y212
Annotation score1
Binding affinityMOAD: Ki=37.1uM
PDBbind-CN: -logKd/Ki=4.43,Ki=37.1uM
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:4qf9, PDBe:4qf9, PDBj:4qf9
PDBsum4qf9
PubMed25856736
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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