Structure of PDB 2wky Chain B Binding Site BS01

Receptor Information
>2wky Chain B (length=253) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDV
KLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSK
PFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIST
YEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCN
LTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRG
NGC
Ligand information
Ligand IDIBC
InChIInChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyHJEPOXZLPHUVFE-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O
OpenEye OEToolkits 1.5.0C1CC=C(c2c(onc2O)C1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0C1CC=C(c2c(onc2O)C1)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CC1=CCCCc2onc(O)c12)C(O)=O
ACDLabs 10.04O=C(O)C(N)CC2=CCCCc1onc(O)c12
FormulaC11 H14 N2 O4
Name3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE;
2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
ChEMBLCHEMBL28472
DrugBankDB04152
ZINCZINC000013494065
PDB chain2wky Chain B Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wky The Glutamate Receptor Glur5 Agonist (S)-2-Amino-3-(3-Hydroxy-7,8-Dihydro-6H-Cyclohepta[D]Isoxazol-4-Yl)Propionic Acid and the 8-Methyl Analogue: Synthesis, Molecular Pharmacology, and Biostructural Characterization
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E13 Y61 P88 L89 T90 R95 G140 S141 T142 M189 E190 S193
Binding residue
(residue number reindexed from 1)		E10 Y58 P85 L86 T87 R92 G137 S138 T139 M186 E187 S190
Annotation score1
Binding affinityMOAD: Ki=2.57nM
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:2wky, PDBe:2wky, PDBj:2wky
PDBsum2wky
PubMed19588945
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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