Structure of PDB 2qs1 Chain B Binding Site BS01

Receptor Information
>2qs1 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 IDUB1
InChIInChI=1S/C14H13Br2N3O6S/c1-5-2-18(4-7(17)12(21)22)14(25)19(11(5)20)3-6-8(15)10(16)26-9(6)13(23)24/h2,7H,3-4,17H2,1H3,(H,21,22)(H,23,24)/t7-/m0/s1
InChIKeyVDFYFXPYXBDMBE-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N
CACTVS 3.341CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
CACTVS 3.341CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
ACDLabs 10.04Brc1c(c(sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C
FormulaC14 H13 Br2 N3 O6 S
Name3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
ChEMBLCHEMBL220822
DrugBank
ZINCZINC000035323756
PDB chain2qs1 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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PDB2qs1 Binding site and ligand flexibility revealed by high resolution crystal structures of GluK1 competitive antagonists.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E13 Y16 Y61 P88 L89 T90 R95 V137 S141 T142 M189 E190 Y216
Binding residue
(residue number reindexed from 1)		E10 Y13 Y58 P85 L86 T87 R92 V134 S138 T139 M186 E187 Y213
Annotation score1
Binding affinityMOAD: Kd=33nM
BindingDB: Kd=10nM
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:2qs1, PDBe:2qs1, PDBj:2qs1
PDBsum2qs1
PubMed20558186
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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