Structure of PDB 3s2v Chain A Binding Site BS01

Receptor Information
>3s2v 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]
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDV
KLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSK
PFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIST
YEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCN
LTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRG
NGCP
Ligand information
Ligand ID3HU
InChIInChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1
InChIKeyLSNSPQPOGKSTHQ-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O
ACDLabs 12.01O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
FormulaC15 H13 N3 O6 S2
Name(S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
ChEMBLCHEMBL1738726
DrugBank
ZINCZINC000066166242
PDB chain3s2v Chain A Residue 258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s2v Selective kainate receptor (GluK1) ligands structurally based upon 1H-cyclopentapyrimidin-2,4(1H,3H)-dione: synthesis, molecular modeling, and pharmacological and biostructural characterization.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E13 Y16 Y61 P88 L89 T90 R95 V137 S141 T142 E190 S193
Binding residue
(residue number reindexed from 1)		E10 Y13 Y58 P85 L86 T87 R92 V134 S138 T139 E187 S190
Annotation score1
Binding affinityMOAD: Ki=157nM
PDBbind-CN: -logKd/Ki=6.80,Ki=157nM
BindingDB: Ki=157nM
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:3s2v, PDBe:3s2v, PDBj:3s2v
PDBsum3s2v
PubMed21619066
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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