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Structure of PDB 1vso Chain A Binding Site BS01

Receptor Information
>1vso Chain A (length=243) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVK
LVPDGKYGAQWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLG
ISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWA
FMSSSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLID
SKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNG
Ligand information
Ligand IDAT1
InChIInChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKeyAGSOOCUNMTYPSE-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N
ACDLabs 10.04O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
FormulaC11 H19 N2 O7 P
Name(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
ChEMBLCHEMBL594840
DrugBankDB02347
ZINCZINC000002047684
PDB chain1vso Chain A Residue 258 [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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PDB1vso Partial agonism and antagonism of the ionotropic glutamate receptor iGLuR5: structures of the ligand-binding core in complex with domoic acid and 2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl]propionic acid.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E13 Y61 P88 L89 T90 R95 G140 S141 E190 Y216
Binding residue
(residue number reindexed from 1)		E9 Y57 P79 L80 T81 R86 G131 S132 E178 Y204
Annotation score1
Binding affinityMOAD: Ki=18980nM
PDBbind-CN: -logKd/Ki=4.72,Ki=18.98uM
BindingDB: Ki=2900nM
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:1vso, PDBe:1vso, PDBj:1vso
PDBsum1vso
PubMed17581823
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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