Structure of PDB 2qs3 Chain B Binding Site BS01

Receptor Information
>2qs3 Chain B (length=251) 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
N
Ligand information
Ligand IDUBE
InChIInChI=1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyLCZDCKMQSBGXAH-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
ACDLabs 10.04O=C(O)c1sc(cc1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C)c3ccccc3
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)C[C@@H](C(=O)O)N
CACTVS 3.341CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2cc(sc2C(O)=O)c3ccccc3)C1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2cc(sc2C(=O)O)c3ccccc3)CC(C(=O)O)N
FormulaC20 H19 N3 O6 S
Name3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid
ChEMBLCHEMBL373429
DrugBank
ZINCZINC000035324127
PDB chain2qs3 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qs3 ACET is a highly potent and specific kainate receptor antagonist: characterisation and effects on hippocampal mossy fibre function.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		Y61 P88 L89 T90 R95 V137 G140 S141 T142
Binding residue
(residue number reindexed from 1)		Y58 P85 L86 T87 R92 V134 G137 S138 T139
Annotation score1
Binding affinityMOAD: Kd=1.4nM
BindingDB: Kd=12nM
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:2qs3, PDBe:2qs3, PDBj:2qs3
PDBsum2qs3
PubMed18789344
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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