Structure of PDB 6f29 Chain A Binding Site BS01

Receptor Information
>6f29 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 IDCGW
InChIInChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
InChIKeyPETHBUJXGHVGGK-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
CACTVS 3.385N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N
FormulaC9 H11 N3 O4 S
Name(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
ChEMBLCHEMBL492469
DrugBank
ZINCZINC000040423756
PDB chain6f29 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6f29 ( 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.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y63 P90 L91 T92 R97 G142 A143 T144 N174 M190 E191 T194
Binding residue
(residue number reindexed from 1)		Y59 P86 L87 T88 R93 G138 A139 T140 N170 M186 E187 T190
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,Ki=3.25uM
BindingDB: Ki=3250nM
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:6f29, PDBe:6f29, PDBj:6f29
PDBsum6f29
PubMed29451794
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

[Back to BioLiP]